Stage_1/0.005_-e2 OUTCAR.out output for 744: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-3)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 19:38:02
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-3)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.75 0.73 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: MT amorphous(poly(oxydiphenylene_pyromel
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.935 0.445 0.881- 122 1.22 111 1.39 2 1.48
2 0.022 0.497 0.925- 8 1.39 3 1.40 1 1.48
3 0.029 0.591 0.882- 5 1.39 2 1.40 4 1.50
4 0.948 0.600 0.806- 123 1.22 111 1.39 3 1.50
5 0.097 0.661 0.915- 146 1.08 3 1.39 6 1.39
6 0.157 0.630 0.993- 5 1.39 7 1.40 10 1.48
7 0.152 0.535 0.034- 8 1.39 6 1.40 9 1.49
8 0.084 0.464 0.001- 147 1.09 7 1.39 2 1.39
9 0.215 0.532 0.124- 124 1.22 112 1.41 7 1.49
10 0.224 0.692 0.055- 125 1.22 112 1.42 6 1.48
11 0.272 0.673 0.231- 12 1.39 16 1.40 112 1.42
12 0.341 0.749 0.241- 148 1.09 11 1.39 13 1.39
13 0.347 0.802 0.330- 149 1.09 14 1.39 12 1.39
14 0.284 0.777 0.408- 121 1.37 13 1.39 15 1.40
15 0.215 0.700 0.398- 150 1.09 16 1.38 14 1.40
16 0.209 0.648 0.310- 151 1.09 15 1.38 11 1.40
17 0.331 0.911 0.521- 121 1.39 22 1.39 18 1.39
18 0.435 0.918 0.523- 152 1.08 19 1.39 17 1.39
19 0.478 0.002 0.566- 153 1.09 18 1.39 20 1.39
20 0.418 0.077 0.605- 19 1.39 21 1.40 113 1.42
21 0.314 0.070 0.599- 154 1.08 22 1.38 20 1.40
22 0.272 0.987 0.557- 155 1.09 21 1.38 17 1.39
23 0.533 0.153 0.731- 127 1.21 113 1.42 24 1.48
24 0.542 0.255 0.773- 30 1.39 25 1.40 23 1.48
25 0.471 0.315 0.728- 27 1.39 24 1.40 26 1.48
26 0.420 0.256 0.651- 128 1.22 113 1.40 25 1.48
27 0.455 0.414 0.754- 156 1.09 25 1.39 28 1.39
28 0.520 0.450 0.826- 27 1.39 29 1.39 32 1.48
29 0.593 0.390 0.869- 30 1.38 28 1.39 31 1.48
30 0.606 0.290 0.846- 157 1.09 29 1.38 24 1.39
31 0.656 0.453 0.933- 129 1.22 114 1.42 29 1.48
32 0.534 0.553 0.862- 130 1.22 114 1.42 28 1.48
33 0.688 0.636 0.932- 34 1.40 38 1.40 114 1.42
34 0.762 0.631 0.004- 158 1.08 35 1.39 33 1.40
35 0.836 0.703 0.006- 159 1.09 34 1.39 36 1.39
36 0.833 0.782 0.939- 35 1.39 126 1.39 37 1.39
37 0.756 0.790 0.870- 160 1.08 38 1.39 36 1.39
38 0.684 0.716 0.866- 161 1.09 37 1.39 33 1.40
39 0.934 0.889 0.032- 126 1.39 44 1.40 40 1.40
40 0.033 0.899 0.059- 162 1.09 39 1.40 41 1.40
41 0.057 0.928 0.156- 163 1.09 42 1.40 40 1.40
42 0.981 0.950 0.222- 41 1.40 43 1.40 115 1.43
43 0.881 0.948 0.191- 164 1.09 44 1.38 42 1.40
44 0.858 0.917 0.096- 165 1.09 43 1.38 39 1.40
45 0.932 0.914 0.393- 132 1.22 115 1.41 46 1.47
46 0.936 0.967 0.488- 52 1.39 47 1.40 45 1.47
47 0.014 0.036 0.483- 49 1.39 46 1.40 48 1.51
48 0.050 0.040 0.377- 133 1.22 115 1.42 47 1.51
49 0.045 0.087 0.567- 166 1.09 47 1.39 50 1.40
50 0.989 0.072 0.652- 51 1.39 49 1.40 54 1.52
51 0.902 0.015 0.651- 52 1.39 50 1.39 53 1.47
52 0.875 0.957 0.570- 167 1.09 46 1.39 51 1.39
53 0.851 0.023 0.747- 134 1.23 116 1.39 51 1.47
54 0.004 0.111 0.757- 136 1.43 116 1.49 50 1.52 84 1.57
55 0.885 0.109 0.907- 60 1.41 56 1.41 116 1.43
56 0.785 0.110 0.937- 168 1.09 57 1.39 55 1.41
57 0.758 0.143 0.031- 169 1.09 56 1.39 58 1.39
58 0.830 0.178 0.097- 131 1.39 57 1.39 59 1.40
59 0.930 0.175 0.069- 170 1.09 60 1.39 58 1.40
60 0.958 0.141 0.976- 171 1.09 59 1.39 55 1.41
61 0.727 0.251 0.227- 131 1.38 62 1.40 66 1.40
62 0.656 0.299 0.168- 172 1.09 63 1.40 61 1.40
63 0.577 0.350 0.212- 173 1.09 64 1.39 62 1.40
64 0.567 0.353 0.315- 63 1.39 65 1.40 117 1.43
65 0.638 0.304 0.374- 174 1.09 66 1.39 64 1.40
66 0.716 0.253 0.331- 175 1.09 65 1.39 61 1.40
67 0.402 0.399 0.401- 137 1.21 117 1.43 68 1.50
68 0.381 0.484 0.472- 74 1.40 69 1.40 67 1.50
69 0.464 0.547 0.471- 71 1.39 68 1.40 70 1.48
70 0.534 0.511 0.395- 138 1.22 117 1.40 69 1.48
71 0.475 0.627 0.535- 176 1.09 72 1.39 69 1.39
72 0.395 0.643 0.599- 71 1.39 73 1.39 76 1.48
73 0.309 0.585 0.596- 74 1.39 72 1.39 75 1.49
74 0.300 0.503 0.533- 177 1.09 73 1.39 68 1.40
75 0.235 0.631 0.664- 139 1.23 118 1.41 73 1.49
76 0.381 0.724 0.672- 140 1.21 118 1.43 72 1.48
77 0.227 0.801 0.744- 78 1.40 82 1.40 118 1.43
78 0.126 0.812 0.723- 178 1.08 79 1.39 77 1.40
79 0.076 0.899 0.750- 179 1.08 78 1.39 80 1.39
80 0.129 0.979 0.790- 136 1.39 79 1.39 81 1.40
81 0.227 0.965 0.818- 180 1.09 82 1.39 80 1.40
82 0.276 0.876 0.797- 181 1.09 81 1.39 77 1.40
83 0.111 0.271 0.747- 135 1.24 88 1.45 84 1.52
84 0.007 0.228 0.758- 182 1.10 85 1.50 83 1.52 54 1.57
85 0.933 0.267 0.684- 183 1.09 86 1.35 84 1.50
86 0.963 0.320 0.604- 85 1.35 119 1.42 87 1.45
87 0.067 0.336 0.584- 184 1.09 88 1.35 86 1.45
88 0.138 0.311 0.650- 185 1.09 87 1.35 83 1.45
89 0.822 0.436 0.589- 142 1.23 119 1.41 90 1.46
90 0.807 0.519 0.521- 96 1.38 91 1.40 89 1.46
91 0.855 0.498 0.431- 93 1.39 90 1.40 92 1.48
92 0.913 0.406 0.445- 143 1.22 119 1.44 91 1.48
93 0.846 0.560 0.348- 186 1.09 94 1.39 91 1.39
94 0.789 0.645 0.364- 93 1.39 95 1.40 98 1.48
95 0.751 0.669 0.457- 96 1.38 94 1.40 97 1.47
96 0.756 0.607 0.539- 187 1.09 90 1.38 95 1.38
97 0.693 0.762 0.448- 144 1.23 120 1.40 95 1.47
98 0.750 0.718 0.291- 145 1.22 120 1.41 94 1.48
99 0.640 0.868 0.308- 104 1.40 100 1.40 120 1.41
100 0.581 0.860 0.223- 188 1.09 101 1.39 99 1.40
101 0.522 0.939 0.192- 189 1.09 100 1.39 102 1.40
102 0.522 0.027 0.248- 141 1.36 101 1.40 103 1.40
103 0.584 0.037 0.330- 190 1.08 104 1.38 102 1.40
104 0.643 0.958 0.360- 191 1.09 103 1.38 99 1.40
105 0.414 0.128 0.144- 141 1.38 106 1.40 110 1.40
106 0.326 0.182 0.152- 192 1.09 107 1.39 105 1.40
107 0.279 0.213 0.066- 193 1.09 106 1.39 108 1.40
108 0.318 0.189 0.972- 197 1.09 109 1.39 107 1.40
109 0.406 0.135 0.966- 194 1.09 108 1.39 110 1.39
110 0.455 0.105 0.052- 195 1.09 109 1.39 105 1.40
111 0.895 0.511 0.813- 196 1.02 1 1.39 4 1.39
112 0.252 0.630 0.136- 9 1.41 10 1.42 11 1.42
113 0.459 0.160 0.656- 26 1.40 20 1.42 23 1.42
114 0.624 0.552 0.918- 31 1.42 32 1.42 33 1.42
115 0.994 0.966 0.326- 45 1.41 48 1.42 42 1.43
116 0.912 0.078 0.809- 53 1.39 55 1.43 54 1.49
117 0.499 0.418 0.363- 70 1.40 67 1.43 64 1.43
118 0.280 0.718 0.704- 75 1.41 77 1.43 76 1.43
119 0.894 0.374 0.545- 89 1.41 86 1.42 92 1.44
120 0.691 0.785 0.346- 97 1.40 99 1.41 98 1.41
121 0.281 0.824 0.499- 14 1.37 17 1.39
122 0.904 0.362 0.899- 1 1.22
123 0.930 0.667 0.748- 4 1.22
124 0.230 0.463 0.181- 9 1.22
125 0.247 0.779 0.045- 10 1.22
126 0.910 0.852 0.938- 39 1.39 36 1.39
127 0.576 0.078 0.756- 23 1.21
128 0.356 0.284 0.592- 26 1.22
129 0.725 0.426 0.986- 31 1.22
130 0.481 0.625 0.846- 32 1.22
131 0.812 0.206 0.194- 61 1.38 58 1.39
132 0.887 0.838 0.375- 45 1.22
133 0.112 0.094 0.340- 48 1.22
134 0.768 0.988 0.765- 53 1.23
135 0.167 0.276 0.819- 83 1.24
136 0.092 0.075 0.805- 80 1.39 54 1.43
137 0.350 0.329 0.380- 67 1.21
138 0.607 0.553 0.362- 70 1.22
139 0.151 0.601 0.679- 75 1.23
140 0.441 0.787 0.697- 76 1.21
141 0.460 0.107 0.234- 102 1.36 105 1.38
142 0.781 0.421 0.669- 89 1.23
143 0.969 0.364 0.387- 92 1.22
144 0.652 0.808 0.515- 97 1.23
145 0.760 0.719 0.202- 98 1.22
146 0.100 0.736 0.885- 5 1.08
147 0.077 0.391 0.035- 8 1.09
148 0.388 0.769 0.179- 12 1.09
149 0.400 0.863 0.337- 13 1.09
150 0.165 0.684 0.460- 15 1.09
151 0.154 0.589 0.301- 16 1.09
152 0.482 0.859 0.497- 18 1.08
153 0.558 0.007 0.572- 19 1.09
154 0.268 0.128 0.631- 21 1.08
155 0.192 0.976 0.556- 22 1.09
156 0.399 0.460 0.719- 27 1.09
157 0.664 0.245 0.880- 30 1.09
158 0.764 0.571 0.058- 34 1.08
159 0.893 0.700 0.063- 35 1.09
160 0.753 0.853 0.820- 37 1.08
161 0.624 0.723 0.812- 38 1.09
162 0.093 0.879 0.008- 40 1.09
163 0.134 0.931 0.180- 41 1.09
164 0.822 0.970 0.241- 43 1.09
165 0.781 0.911 0.073- 44 1.09
166 0.110 0.136 0.565- 49 1.09
167 0.811 0.907 0.572- 52 1.09
168 0.728 0.083 0.886- 56 1.09
169 0.680 0.140 0.053- 57 1.09
170 0.986 0.199 0.122- 59 1.09
171 0.036 0.138 0.957- 60 1.09
172 0.666 0.302 0.088- 62 1.09
173 0.524 0.389 0.165- 63 1.09
174 0.631 0.307 0.455- 65 1.09
175 0.772 0.215 0.377- 66 1.09
176 0.539 0.676 0.536- 71 1.09
177 0.234 0.457 0.532- 74 1.09
178 0.083 0.753 0.689- 78 1.08
179 0.997 0.901 0.738- 79 1.08
180 0.267 0.024 0.857- 81 1.09
181 0.353 0.867 0.819- 82 1.09
182 0.982 0.250 0.833- 84 1.10
183 0.854 0.254 0.699- 85 1.09
184 0.088 0.372 0.514- 87 1.09
185 0.216 0.327 0.637- 88 1.09
186 0.878 0.541 0.276- 93 1.09
187 0.723 0.625 0.610- 96 1.09
188 0.579 0.790 0.182- 100 1.09
189 0.473 0.931 0.128- 101 1.09
190 0.583 0.106 0.372- 103 1.08
191 0.690 0.965 0.425- 104 1.09
192 0.297 0.201 0.226- 106 1.09
193 0.210 0.256 0.071- 107 1.09
194 0.437 0.114 0.895- 109 1.09
195 0.525 0.064 0.046- 110 1.09
196 0.837 0.492 0.768- 111 1.02
197 0.279 0.214 0.906- 108 1.09
LATTYP: Found a simple tetragonal cell.
ALAT = 13.4707392100
C/A-ratio = 0.9949999997
Lattice vectors:
A1 = ( -13.4707392100, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 13.4707392100)
A3 = ( 0.0000000000, 13.4033855100, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2432.1893
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
position of ions in fractional coordinates (direct lattice)
0.935426460 0.444795140 0.880960490
0.022036870 0.496575890 0.925340940
0.028542860 0.591183580 0.882433970
0.948328450 0.599819850 0.805937660
0.097069380 0.661163530 0.914935660
0.157325370 0.630232680 0.992739680
0.151845360 0.534906930 0.034217540
0.084451040 0.464255390 0.000978570
0.215108740 0.532448060 0.124475840
0.223812880 0.691737430 0.055218590
0.271685970 0.673033510 0.230871560
0.340969930 0.749103620 0.241371820
0.347233470 0.801948250 0.330284710
0.283817050 0.777092650 0.408136830
0.214897440 0.699871260 0.398212490
0.208834750 0.647897320 0.309917220
0.331490950 0.910864640 0.520869890
0.434536350 0.918442680 0.523156840
0.477730300 0.002320700 0.565666040
0.417599170 0.077117060 0.604737870
0.314204110 0.070052990 0.599137800
0.271551920 0.986757350 0.556918650
0.533121080 0.153082990 0.730598330
0.541851940 0.254727540 0.773099330
0.470511740 0.315118370 0.727933620
0.419636200 0.256014000 0.650693990
0.455252220 0.413861080 0.754217210
0.520143370 0.449693480 0.825895670
0.592962030 0.389860920 0.869206250
0.605661530 0.290092370 0.846109620
0.656305150 0.453229350 0.932602040
0.534420060 0.553069180 0.861918790
0.687520410 0.635695720 0.932002740
0.762112120 0.631264910 0.004184600
0.835648790 0.703459810 0.006317950
0.833323840 0.781765930 0.938857450
0.756356930 0.789559010 0.870066680
0.683557630 0.716431050 0.866186570
0.933937150 0.888808300 0.031519630
0.033375140 0.898642470 0.059351840
0.057020940 0.928143340 0.156172610
0.980513640 0.950305520 0.222417110
0.881464760 0.948422180 0.190530810
0.857782740 0.916651540 0.096085380
0.932201430 0.914439720 0.392747500
0.936152090 0.967462640 0.487786810
0.014336000 0.035820470 0.482939480
0.050096570 0.039765550 0.377137250
0.045452160 0.087109250 0.567119580
0.988501910 0.071776040 0.652470790
0.902156980 0.015011310 0.650673530
0.875011130 0.956927880 0.569834230
0.850639500 0.022802360 0.746822100
0.003510000 0.110848800 0.757432520
0.885209120 0.109437590 0.906994820
0.785034370 0.110389420 0.936549010
0.757991490 0.143339370 0.030832660
0.830145720 0.177816650 0.096703120
0.929972490 0.175442980 0.068831550
0.957610730 0.140618670 0.975568750
0.726628660 0.251280160 0.227429310
0.656273040 0.299112900 0.167857490
0.577054570 0.349685460 0.211799250
0.567448910 0.352800280 0.314738240
0.637535150 0.303747830 0.374061260
0.716296740 0.252893790 0.331048310
0.401591180 0.399244680 0.401313690
0.381199510 0.483938740 0.471708690
0.463583390 0.547298180 0.470987030
0.533557470 0.511040730 0.394574650
0.474534670 0.627435680 0.535406640
0.395167570 0.642854790 0.599234970
0.309495970 0.584580320 0.596334200
0.300118950 0.502699170 0.533400870
0.235112990 0.630962330 0.663842460
0.380515290 0.724459790 0.671656510
0.227372240 0.800995040 0.743619090
0.126127000 0.812432800 0.723466420
0.076437970 0.899223730 0.749562870
0.128666130 0.979394810 0.789663980
0.227396570 0.964801400 0.818404180
0.276219410 0.875951970 0.797374260
0.110743330 0.270685840 0.746540900
0.006848910 0.227747360 0.757740310
0.932943180 0.266816050 0.684360540
0.962543830 0.319792250 0.604314120
0.067145250 0.336461030 0.583786000
0.138067220 0.310945680 0.650132350
0.822348440 0.435887880 0.588615100
0.806982130 0.519445200 0.520653700
0.854909440 0.498235380 0.430677610
0.913401180 0.405890930 0.444636400
0.845707560 0.559531320 0.347925080
0.789406910 0.644653360 0.363890510
0.750590570 0.669320160 0.456816900
0.756338740 0.607261510 0.538592610
0.692991430 0.761977060 0.447551200
0.749844410 0.717647930 0.291225950
0.639647880 0.868236890 0.307784470
0.580671790 0.859886300 0.222766680
0.521643110 0.939345970 0.192277480
0.521867490 0.027413900 0.247821150
0.584202880 0.036775300 0.330375030
0.643165780 0.958099600 0.360015030
0.414425320 0.128402490 0.144293630
0.326175740 0.182404700 0.152097330
0.278570280 0.212933160 0.065570710
0.317623900 0.189304730 0.972349680
0.405563970 0.134969420 0.966376350
0.455426110 0.105013980 0.051990130
0.895383400 0.511091910 0.812960570
0.252251870 0.630319570 0.136282530
0.459248280 0.159535150 0.655722400
0.623753030 0.552495530 0.917665810
0.993923450 0.966204920 0.326245590
0.911808160 0.078195710 0.809400920
0.498858600 0.418067770 0.363492960
0.279716910 0.717623140 0.703840910
0.894298140 0.373909040 0.544583290
0.691179660 0.785234870 0.346394050
0.280895110 0.823681900 0.498724040
0.903856320 0.361523930 0.899213650
0.930229890 0.667135860 0.747768070
0.230064100 0.463255750 0.181150670
0.246684830 0.778826880 0.044915340
0.909766460 0.851875570 0.938355940
0.576435440 0.077755880 0.755840240
0.356082620 0.283958350 0.592120360
0.724528030 0.426394910 0.985842800
0.481414460 0.625021150 0.846397230
0.811824810 0.205604990 0.194177230
0.886928000 0.837737030 0.374858130
0.111566840 0.094479960 0.339787860
0.768334860 0.988341980 0.765453690
0.167303870 0.276142410 0.818582190
0.091566990 0.075127890 0.804754270
0.349691070 0.328786900 0.379966300
0.607390240 0.552513920 0.361787880
0.150540700 0.601268700 0.679498110
0.440902760 0.786730420 0.696960290
0.460335110 0.106959590 0.233621940
0.781218920 0.420577610 0.668682600
0.969249210 0.364177920 0.387004470
0.651719120 0.807844540 0.514726350
0.760326950 0.719033330 0.201564200
0.100198120 0.735980160 0.884711290
0.077361050 0.391016900 0.034632100
0.388166380 0.769238430 0.179012880
0.399735750 0.862967100 0.337351400
0.164562970 0.683717240 0.459501430
0.153899070 0.589151130 0.301317750
0.482300720 0.858624000 0.497452090
0.558189460 0.006542720 0.572069430
0.267888700 0.128127370 0.630739600
0.191575650 0.976131640 0.556387250
0.398608730 0.459749790 0.719272960
0.663502030 0.244950290 0.880256660
0.763802180 0.571151240 0.057726400
0.893239600 0.700128360 0.062958620
0.753049690 0.852623370 0.819690590
0.623907990 0.723104980 0.811996790
0.092547830 0.879436420 0.007624790
0.134382850 0.930625780 0.179849120
0.822258040 0.970069250 0.241233740
0.780609860 0.911442280 0.072558010
0.109553160 0.136289380 0.564820430
0.810952380 0.907335760 0.572150930
0.728127050 0.082784630 0.886285790
0.680237480 0.140436120 0.052855400
0.986289760 0.199109020 0.121996670
0.036113280 0.137858710 0.956585530
0.665992690 0.301958100 0.087833480
0.523818380 0.389416170 0.165449260
0.630889070 0.307303990 0.454807200
0.771884250 0.215431780 0.376513710
0.539407070 0.675759580 0.536016010
0.233698930 0.456811990 0.532070360
0.083457010 0.752968770 0.689494000
0.997065350 0.900882520 0.737673220
0.266624260 0.024349220 0.856680240
0.353409830 0.867175770 0.819042520
0.982073180 0.249930000 0.832661710
0.854476090 0.254399060 0.699423210
0.087517010 0.371953690 0.513942920
0.216214720 0.326991120 0.636903460
0.878043410 0.541056160 0.276070660
0.722834710 0.625468730 0.609963470
0.579165000 0.790215960 0.181687480
0.472976030 0.930832920 0.128280920
0.583092930 0.106244420 0.371513230
0.689997870 0.965137500 0.425440940
0.297294360 0.200712320 0.225500240
0.210241730 0.256036790 0.071272400
0.436647100 0.114410140 0.894527590
0.524948360 0.064130360 0.046266290
0.837135350 0.492384710 0.767742270
0.279173730 0.213553560 0.905582140
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.074234976 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.074608016 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 1.000000000
Length of vectors
0.074234976 0.074608016 0.074234976
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 445
number of dos NEDOS = 301 number of ions NIONS = 197
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 343000
max r-space proj IRMAX = 2696 max aug-charges IRDMAX= 2029
dimension x,y,z NGX = 70 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140
support grid NGXF= 140 NGYF= 140 NGZF= 140
ions per type = 110 10 25 52
NGX,Y,Z is equivalent to a cutoff of 8.64, 8.68, 8.64 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.28, 17.36, 17.28 a.u.
SYSTEM = MT amorphous(poly(oxydiphenylene_pyromel
POSCAR = MT amorphous(poly(oxydiphenylene_pyromel
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 21.97 21.86 21.97*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.415E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 692.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.35 83.32
Fermi-wavevector in a.u.,A,eV,Ry = 1.076741 2.034745 15.774190 1.159370
Thomas-Fermi vector in A = 2.212633
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 99
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.93542646 0.44479514 0.88096049
0.02203687 0.49657589 0.92534094
0.02854286 0.59118358 0.88243397
0.94832845 0.59981985 0.80593766
0.09706938 0.66116353 0.91493566
0.15732537 0.63023268 0.99273968
0.15184536 0.53490693 0.03421754
0.08445104 0.46425539 0.00097857
0.21510874 0.53244806 0.12447584
0.22381288 0.69173743 0.05521859
0.27168597 0.67303351 0.23087156
0.34096993 0.74910362 0.24137182
0.34723347 0.80194825 0.33028471
0.28381705 0.77709265 0.40813683
0.21489744 0.69987126 0.39821249
0.20883475 0.64789732 0.30991722
0.33149095 0.91086464 0.52086989
0.43453635 0.91844268 0.52315684
0.47773030 0.00232070 0.56566604
0.41759917 0.07711706 0.60473787
0.31420411 0.07005299 0.59913780
0.27155192 0.98675735 0.55691865
0.53312108 0.15308299 0.73059833
0.54185194 0.25472754 0.77309933
0.47051174 0.31511837 0.72793362
0.41963620 0.25601400 0.65069399
0.45525222 0.41386108 0.75421721
0.52014337 0.44969348 0.82589567
0.59296203 0.38986092 0.86920625
0.60566153 0.29009237 0.84610962
0.65630515 0.45322935 0.93260204
0.53442006 0.55306918 0.86191879
0.68752041 0.63569572 0.93200274
0.76211212 0.63126491 0.00418460
0.83564879 0.70345981 0.00631795
0.83332384 0.78176593 0.93885745
0.75635693 0.78955901 0.87006668
0.68355763 0.71643105 0.86618657
0.93393715 0.88880830 0.03151963
0.03337514 0.89864247 0.05935184
0.05702094 0.92814334 0.15617261
0.98051364 0.95030552 0.22241711
0.88146476 0.94842218 0.19053081
0.85778274 0.91665154 0.09608538
0.93220143 0.91443972 0.39274750
0.93615209 0.96746264 0.48778681
0.01433600 0.03582047 0.48293948
0.05009657 0.03976555 0.37713725
0.04545216 0.08710925 0.56711958
0.98850191 0.07177604 0.65247079
0.90215698 0.01501131 0.65067353
0.87501113 0.95692788 0.56983423
0.85063950 0.02280236 0.74682210
0.00351000 0.11084880 0.75743252
0.88520912 0.10943759 0.90699482
0.78503437 0.11038942 0.93654901
0.75799149 0.14333937 0.03083266
0.83014572 0.17781665 0.09670312
0.92997249 0.17544298 0.06883155
0.95761073 0.14061867 0.97556875
0.72662866 0.25128016 0.22742931
0.65627304 0.29911290 0.16785749
0.57705457 0.34968546 0.21179925
0.56744891 0.35280028 0.31473824
0.63753515 0.30374783 0.37406126
0.71629674 0.25289379 0.33104831
0.40159118 0.39924468 0.40131369
0.38119951 0.48393874 0.47170869
0.46358339 0.54729818 0.47098703
0.53355747 0.51104073 0.39457465
0.47453467 0.62743568 0.53540664
0.39516757 0.64285479 0.59923497
0.30949597 0.58458032 0.59633420
0.30011895 0.50269917 0.53340087
0.23511299 0.63096233 0.66384246
0.38051529 0.72445979 0.67165651
0.22737224 0.80099504 0.74361909
0.12612700 0.81243280 0.72346642
0.07643797 0.89922373 0.74956287
0.12866613 0.97939481 0.78966398
0.22739657 0.96480140 0.81840418
0.27621941 0.87595197 0.79737426
0.11074333 0.27068584 0.74654090
0.00684891 0.22774736 0.75774031
0.93294318 0.26681605 0.68436054
0.96254383 0.31979225 0.60431412
0.06714525 0.33646103 0.58378600
0.13806722 0.31094568 0.65013235
0.82234844 0.43588788 0.58861510
0.80698213 0.51944520 0.52065370
0.85490944 0.49823538 0.43067761
0.91340118 0.40589093 0.44463640
0.84570756 0.55953132 0.34792508
0.78940691 0.64465336 0.36389051
0.75059057 0.66932016 0.45681690
0.75633874 0.60726151 0.53859261
0.69299143 0.76197706 0.44755120
0.74984441 0.71764793 0.29122595
0.63964788 0.86823689 0.30778447
0.58067179 0.85988630 0.22276668
0.52164311 0.93934597 0.19227748
0.52186749 0.02741390 0.24782115
0.58420288 0.03677530 0.33037503
0.64316578 0.95809960 0.36001503
0.41442532 0.12840249 0.14429363
0.32617574 0.18240470 0.15209733
0.27857028 0.21293316 0.06557071
0.31762390 0.18930473 0.97234968
0.40556397 0.13496942 0.96637635
0.45542611 0.10501398 0.05199013
0.89538340 0.51109191 0.81296057
0.25225187 0.63031957 0.13628253
0.45924828 0.15953515 0.65572240
0.62375303 0.55249553 0.91766581
0.99392345 0.96620492 0.32624559
0.91180816 0.07819571 0.80940092
0.49885860 0.41806777 0.36349296
0.27971691 0.71762314 0.70384091
0.89429814 0.37390904 0.54458329
0.69117966 0.78523487 0.34639405
0.28089511 0.82368190 0.49872404
0.90385632 0.36152393 0.89921365
0.93022989 0.66713586 0.74776807
0.23006410 0.46325575 0.18115067
0.24668483 0.77882688 0.04491534
0.90976646 0.85187557 0.93835594
0.57643544 0.07775588 0.75584024
0.35608262 0.28395835 0.59212036
0.72452803 0.42639491 0.98584280
0.48141446 0.62502115 0.84639723
0.81182481 0.20560499 0.19417723
0.88692800 0.83773703 0.37485813
0.11156684 0.09447996 0.33978786
0.76833486 0.98834198 0.76545369
0.16730387 0.27614241 0.81858219
0.09156699 0.07512789 0.80475427
0.34969107 0.32878690 0.37996630
0.60739024 0.55251392 0.36178788
0.15054070 0.60126870 0.67949811
0.44090276 0.78673042 0.69696029
0.46033511 0.10695959 0.23362194
0.78121892 0.42057761 0.66868260
0.96924921 0.36417792 0.38700447
0.65171912 0.80784454 0.51472635
0.76032695 0.71903333 0.20156420
0.10019812 0.73598016 0.88471129
0.07736105 0.39101690 0.03463210
0.38816638 0.76923843 0.17901288
0.39973575 0.86296710 0.33735140
0.16456297 0.68371724 0.45950143
0.15389907 0.58915113 0.30131775
0.48230072 0.85862400 0.49745209
0.55818946 0.00654272 0.57206943
0.26788870 0.12812737 0.63073960
0.19157565 0.97613164 0.55638725
0.39860873 0.45974979 0.71927296
0.66350203 0.24495029 0.88025666
0.76380218 0.57115124 0.05772640
0.89323960 0.70012836 0.06295862
0.75304969 0.85262337 0.81969059
0.62390799 0.72310498 0.81199679
0.09254783 0.87943642 0.00762479
0.13438285 0.93062578 0.17984912
0.82225804 0.97006925 0.24123374
0.78060986 0.91144228 0.07255801
0.10955316 0.13628938 0.56482043
0.81095238 0.90733576 0.57215093
0.72812705 0.08278463 0.88628579
0.68023748 0.14043612 0.05285540
0.98628976 0.19910902 0.12199667
0.03611328 0.13785871 0.95658553
0.66599269 0.30195810 0.08783348
0.52381838 0.38941617 0.16544926
0.63088907 0.30730399 0.45480720
0.77188425 0.21543178 0.37651371
0.53940707 0.67575958 0.53601601
0.23369893 0.45681199 0.53207036
0.08345701 0.75296877 0.68949400
0.99706535 0.90088252 0.73767322
0.26662426 0.02434922 0.85668024
0.35340983 0.86717577 0.81904252
0.98207318 0.24993000 0.83266171
0.85447609 0.25439906 0.69942321
0.08751701 0.37195369 0.51394292
0.21621472 0.32699112 0.63690346
0.87804341 0.54105616 0.27607066
0.72283471 0.62546873 0.60996347
0.57916500 0.79021596 0.18168748
0.47297603 0.93083292 0.12828092
0.58309293 0.10624442 0.37151323
0.68999787 0.96513750 0.42544094
0.29729436 0.20071232 0.22550024
0.21024173 0.25603679 0.07127240
0.43664710 0.11441014 0.89452759
0.52494836 0.06413036 0.04626629
0.83713535 0.49238471 0.76774227
0.27917373 0.21355356 0.90558214
position of ions in cartesian coordinates (Angst):
12.60088589 5.96176073 11.86718902
0.29685293 6.65579809 12.46502648
0.38449342 7.92386143 11.88703788
12.77468524 8.03961669 10.85657604
1.30759630 8.86182968 12.32485967
2.11928903 8.44725157 13.37293733
2.04546924 7.16956379 0.46093556
1.13761794 6.22259397 0.01318206
2.89767374 7.13660661 1.67678158
3.01492494 9.27162345 0.74383523
3.65981085 9.02092760 3.11001058
4.59311701 10.04052461 3.25145684
4.67749152 10.74882155 4.44917919
3.82322546 10.41567236 5.49790480
2.89482737 9.38064431 5.36421660
2.81315846 8.68401755 4.17481405
4.46542814 12.20866992 7.01650245
5.85352585 12.31024131 7.04730936
6.43538028 0.03110524 7.61993970
5.62536951 1.03362968 8.14626614
4.23256162 0.93894723 8.07082905
3.65800510 13.22588917 7.50210590
7.18153504 2.05183033 9.84169957
7.29914617 3.41421142 10.41421946
6.33814094 4.22365299 9.80580396
5.65280981 3.43145434 8.76532904
6.13258393 5.54713960 10.15986334
7.00671569 6.02741507 11.12542519
7.98763687 5.22545621 11.70885071
8.15870852 3.88821987 11.39772203
8.84091552 6.07480770 12.56283887
7.19903326 7.41299943 11.61068324
9.26140814 8.52047480 12.55476585
10.26621362 8.46108695 0.05636966
11.25680692 9.42874302 0.08510746
11.22548813 10.47831014 12.64710386
10.18868695 10.58276379 11.72044134
9.20802657 9.60260155 11.66817339
12.58082379 11.91304029 0.42459272
0.44958781 12.04485146 0.79951316
0.76811421 12.44026299 2.10376050
13.20824354 12.73731124 2.99612288
11.87398190 12.71206810 2.56659085
11.55496759 12.28623397 1.29434110
12.55744235 12.25658809 5.29059915
12.61066067 12.96727473 6.57084891
0.19311652 0.48011557 6.50555179
0.67483783 0.53299300 5.08031754
0.61227419 1.16755886 7.63951996
13.31585144 0.96204193 8.78926385
12.15272140 0.20120237 8.76505343
11.78704674 12.82607328 7.67608831
11.45874287 0.30562882 10.06024575
0.04728229 1.48574920 10.20317595
11.92442120 1.46683421 12.21789069
10.57499327 1.47959195 12.61600747
10.21070569 1.92123283 0.41533872
11.18267650 2.38334511 1.30266251
12.52741689 2.35152990 0.92721186
12.89972441 1.88476624 13.14163221
9.78822518 3.36800486 3.06364092
8.84048297 4.00912551 2.26116447
7.77335162 4.68696903 2.85309246
7.64395628 4.72871816 4.23975675
8.58806974 4.07124926 5.03888168
9.64904658 3.38963296 4.45946545
5.40973005 5.35123036 5.40599206
5.13503919 6.48641750 6.35426475
6.24481095 7.33564850 6.34454345
7.18741353 6.84967592 5.31521221
6.39233279 8.40976230 7.21232322
5.32319928 8.61643058 8.07213801
4.16913950 7.83535539 8.03306249
4.04282411 6.73787077 7.18530401
3.16714577 8.45703135 8.94244866
5.12582224 9.71021385 9.04770968
3.06287215 10.73604531 10.01709883
1.69902392 10.88935002 9.74562747
1.02967596 12.05264231 10.09716594
1.73322788 13.12720620 10.63735754
3.06319989 12.93160510 11.02450928
3.72087964 11.74072194 10.74122071
1.49179452 3.62810667 10.05645777
0.09225988 3.05258566 10.20732210
12.56743428 3.57623838 9.21884236
12.96617691 4.28629881 8.14055791
0.90449615 4.50971689 7.86402896
1.85986751 4.16772482 8.75776334
11.07764137 5.84237329 7.92908051
10.87064582 6.96232427 7.01359021
11.51626211 6.67804087 5.80154577
12.30418909 5.44031261 5.98958099
11.39230599 7.49961399 4.68680802
10.63389462 8.64053750 4.90187416
10.11100982 8.97115613 6.15366133
10.18844192 8.13936012 7.25524059
9.33510683 10.21307228 6.02884550
10.10095850 9.61891187 3.92302882
8.61652978 11.63731375 4.14608433
7.82207825 11.52538757 3.00083185
7.02691830 12.59041616 2.59011979
7.02994086 0.36743907 3.33833408
7.86964464 0.49291352 4.45039587
8.66391849 12.84177830 4.84966858
5.58261541 1.72102807 1.94374186
4.39382833 2.44484051 2.04886347
3.75254759 2.85402523 0.88328593
4.27862872 2.53732428 13.09826896
5.46324647 1.80904717 13.01780379
6.13492636 1.40754286 0.70034548
12.06147627 6.85036190 10.95117983
3.39801916 8.44841619 1.83582642
6.18641381 2.13831112 8.83306544
8.40241440 7.40531058 12.36163681
13.38888359 12.95041702 4.39476926
12.28272993 1.04808725 10.90322871
6.71999410 5.60352349 4.89651887
3.76799355 9.61857960 9.48125734
12.04685702 5.01164701 7.33593948
9.31070095 10.52480568 4.66618391
3.78386477 11.04012604 6.71818148
12.17561277 4.84564460 12.11307257
12.53088425 8.94187912 10.07298866
3.09913349 6.20919541 2.44023343
3.32302701 10.43891692 0.60504283
12.25522672 11.41801667 12.64034815
7.76501148 1.04219204 10.18172676
4.79669611 3.80600323 7.97629895
9.75992814 5.71513536 13.28003126
6.48500864 8.37739943 11.40159635
10.93588030 2.75580294 2.61571083
11.94757579 11.22851237 5.04961611
1.50288781 1.26635133 4.57719365
10.35003853 13.24712857 10.31122704
2.25370680 3.70124318 11.02690720
1.23347504 1.00696807 10.84063490
4.71059721 4.40685757 5.11842694
8.18199552 7.40555707 4.87355018
2.02789451 8.05903618 9.15334183
5.93928610 10.54485111 9.38857031
6.20105422 1.43362062 3.14706023
10.52359634 5.63716384 9.00764892
13.05650334 4.88121706 5.21323629
8.77913830 10.82785180 6.93374443
10.24216606 9.63748092 2.71521877
1.34974274 9.86462581 11.91771506
1.04211053 5.24095025 0.46651999
5.22888808 10.31039923 2.41143582
5.38473604 11.56668072 4.54437273
2.21678485 9.16412575 6.18982393
2.07313424 7.89661972 4.05897283
6.49694722 11.50846848 6.70104737
7.51922465 0.08769460 7.70619810
3.60865882 1.71734053 8.49652866
2.58066562 13.08346868 7.49494754
5.36955425 6.16220367 9.68913846
8.93786281 3.28316317 11.85770790
10.28897997 7.65536025 0.77761728
12.03259770 9.38409032 0.84809915
10.14413599 11.42803972 11.04183817
8.40450182 9.69205481 10.93819700
1.24668768 11.78742537 0.10271156
1.81023633 12.47353609 2.42270059
11.07642362 13.00221213 3.24959680
10.51539185 12.21641225 0.97741003
1.47576205 1.82673910 7.60854871
10.92412802 12.16137098 7.70729597
9.80840960 1.10959431 11.93892474
9.16330169 1.88231946 0.71200131
13.28605214 2.66873495 1.64338533
0.48647258 1.84777344 12.88591421
8.97141384 4.04726082 1.18318190
7.05622079 5.21949505 2.22872383
8.49854213 4.11891385 6.12658918
10.39785143 2.88751520 5.07191800
7.26621197 9.05746616 7.22053188
3.14809734 6.12282721 7.16738106
1.12422762 10.09233070 9.28799386
13.43120731 12.07487571 9.93700357
3.59162587 0.32636198 11.54011610
4.76069165 11.62309115 11.03310819
13.22925169 3.34990814 11.21656875
11.51042457 3.40980867 9.42174766
1.17891882 4.98543870 6.92319104
2.91257211 4.38278804 8.57956041
11.82789379 7.25198430 3.71887586
9.73711787 8.38339851 8.21665883
7.80178067 10.59156915 2.44746466
6.37133675 12.47631247 1.72803882
7.85469280 1.42403492 5.00455783
9.29478136 12.93610998 5.73100395
4.00477479 2.69022460 3.03765492
2.83211152 3.43175980 0.96009191
5.88195921 1.53348321 12.04994788
7.07144246 0.85956394 0.62324113
11.27683198 6.59962209 10.34205590
3.76067651 2.86234069 12.19886084
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44059
maximum and minimum number of plane-waves per node : 44059 44059
maximum number of plane-waves: 44059
maximum index in each direction:
IXMAX= 21 IYMAX= 21 IZMAX= 21
IXMIN= -21 IYMIN= -21 IZMIN= -21
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 90 to avoid them
WARNING: aliasing errors must be expected set NGY to 90 to avoid them
WARNING: aliasing errors must be expected set NGZ to 90 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 688517. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25841. kBytes
fftplans : 94700. kBytes
grid : 213561. kBytes
one-center: 605. kBytes
wavefun : 323810. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 43 NGY = 43 NGZ = 43
(NGX =140 NGY =140 NGZ =140)
gives a total of 79507 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 692.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2581
Maximum index for augmentation-charges 1793 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.132
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.3954652E+04 (-0.2905202E+05)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6724.10524649
-Hartree energ DENC = -20337.27303457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2459.91883757
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = -0.07208909
eigenvalues EBANDS = -2512.87480799
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3954.65176088 eV
energy without entropy = 3954.72384997 energy(sigma->0) = 3954.67579058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1156
total energy-change (2. order) :-0.5012694E+04 (-0.4838247E+04)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6724.10524649
-Hartree energ DENC = -20337.27303457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2459.91883757
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.02731212
eigenvalues EBANDS = -7525.66842042
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1058.04245033 eV
energy without entropy = -1058.06976245 energy(sigma->0) = -1058.05155437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.4696976E+03 (-0.4649029E+03)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6724.10524649
-Hartree energ DENC = -20337.27303457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2459.91883757
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06246471
eigenvalues EBANDS = -7995.40122129
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1527.74009861 eV
energy without entropy = -1527.80256332 energy(sigma->0) = -1527.76092018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) :-0.1190083E+02 (-0.1185053E+02)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6724.10524649
-Hartree energ DENC = -20337.27303457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2459.91883757
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06334727
eigenvalues EBANDS = -8007.30293371
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1539.64092848 eV
energy without entropy = -1539.70427575 energy(sigma->0) = -1539.66204423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) :-0.3882714E+00 (-0.3876875E+00)
number of electron 692.0000032 magnetization
augmentation part 33.1315932 magnetization
Broyden mixing:
rms(total) = 0.62984E+01 rms(broyden)= 0.62915E+01
rms(prec ) = 0.72846E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6724.10524649
-Hartree energ DENC = -20337.27303457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2459.91883757
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06336995
eigenvalues EBANDS = -8007.69122775
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1540.02919983 eV
energy without entropy = -1540.09256978 energy(sigma->0) = -1540.05032315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.9160773E+02 (-0.1750983E+02)
number of electron 692.0000038 magnetization
augmentation part 29.9435616 magnetization
Broyden mixing:
rms(total) = 0.34285E+01 rms(broyden)= 0.34270E+01
rms(prec ) = 0.38037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3919
1.3919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6724.10524649
-Hartree energ DENC = -21291.29833063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2517.25355374
PAW double counting = 36339.59310226 -36474.11694626
entropy T*S EENTRO = 0.05682497
eigenvalues EBANDS = -7004.83542365
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.42147329 eV
energy without entropy = -1448.47829826 energy(sigma->0) = -1448.44041495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.1823478E+02 (-0.4946532E+01)
number of electron 692.0000033 magnetization
augmentation part 30.0375474 magnetization
Broyden mixing:
rms(total) = 0.15952E+01 rms(broyden)= 0.15949E+01
rms(prec ) = 0.17128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5443
0.9788 2.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6724.10524649
-Hartree energ DENC = -21832.48274027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2548.04528188
PAW double counting = 50884.87115213 -51023.03462032
entropy T*S EENTRO = 0.05395554
eigenvalues EBANDS = -6472.56546722
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1430.18669200 eV
energy without entropy = -1430.24064753 energy(sigma->0) = -1430.20467717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1759141E+01 (-0.1055214E+01)
number of electron 692.0000031 magnetization
augmentation part 29.6903163 magnetization
Broyden mixing:
rms(total) = 0.58448E+00 rms(broyden)= 0.58419E+00
rms(prec ) = 0.63062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5624
2.3718 0.9647 1.3506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6724.10524649
-Hartree energ DENC = -22107.96283392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.82769230
PAW double counting = 61875.74248232 -62016.16059839
entropy T*S EENTRO = 0.05173580
eigenvalues EBANDS = -6210.85177550
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.42755113 eV
energy without entropy = -1428.47928693 energy(sigma->0) = -1428.44479640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.5368316E-01 (-0.1300204E+00)
number of electron 692.0000032 magnetization
augmentation part 29.4791012 magnetization
Broyden mixing:
rms(total) = 0.19652E+00 rms(broyden)= 0.19623E+00
rms(prec ) = 0.23169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4817
2.3654 0.9329 0.9329 1.6957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6724.10524649
-Hartree energ DENC = -22151.68944748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2569.26779635
PAW double counting = 65694.64934657 -65834.46140559
entropy T*S EENTRO = 0.05576437
eigenvalues EBANDS = -6171.12166845
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.37386797 eV
energy without entropy = -1428.42963234 energy(sigma->0) = -1428.39245609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 980
total energy-change (2. order) : 0.2384200E-02 (-0.3488368E-01)
number of electron 692.0000032 magnetization
augmentation part 29.5757673 magnetization
Broyden mixing:
rms(total) = 0.69537E-01 rms(broyden)= 0.69406E-01
rms(prec ) = 0.97123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3918
2.3118 1.7453 0.9408 0.9805 0.9805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6724.10524649
-Hartree energ DENC = -22147.20052549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.83486886
PAW double counting = 66224.14370116 -66363.32939831
entropy T*S EENTRO = 0.05219186
eigenvalues EBANDS = -6175.79806810
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.37148377 eV
energy without entropy = -1428.42367562 energy(sigma->0) = -1428.38888105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.6555588E-02 (-0.7858257E-02)
number of electron 692.0000032 magnetization
augmentation part 29.5974808 magnetization
Broyden mixing:
rms(total) = 0.39910E-01 rms(broyden)= 0.39831E-01
rms(prec ) = 0.63113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3246
2.2669 1.8318 1.2118 0.9096 0.9096 0.8179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6724.10524649
-Hartree energ DENC = -22151.04387636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.90120285
PAW double counting = 66219.34165915 -66358.45447065
entropy T*S EENTRO = 0.05377691
eigenvalues EBANDS = -6172.10207753
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.37803935 eV
energy without entropy = -1428.43181627 energy(sigma->0) = -1428.39596499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) :-0.9218423E-03 (-0.1109373E-02)
number of electron 692.0000032 magnetization
augmentation part 29.5870879 magnetization
Broyden mixing:
rms(total) = 0.23136E-01 rms(broyden)= 0.23112E-01
rms(prec ) = 0.40400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
2.2878 2.2878 1.2495 1.2495 0.9619 0.9619 0.6580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6724.10524649
-Hartree energ DENC = -22157.00748424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2569.14473466
PAW double counting = 66200.06003406 -66339.15928180
entropy T*S EENTRO = 0.05209862
eigenvalues EBANDS = -6166.39480876
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.37896120 eV
energy without entropy = -1428.43105982 energy(sigma->0) = -1428.39632740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 956
total energy-change (2. order) : 0.9476392E-03 (-0.6072378E-03)
number of electron 692.0000032 magnetization
augmentation part 29.5836554 magnetization
Broyden mixing:
rms(total) = 0.11142E-01 rms(broyden)= 0.11129E-01
rms(prec ) = 0.20769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4196
2.5321 2.5321 1.5278 0.9786 0.9786 1.0838 1.0838 0.6402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6724.10524649
-Hartree energ DENC = -22164.06692176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2569.39944701
PAW double counting = 66191.97604745 -66331.02489863
entropy T*S EENTRO = 0.05214067
eigenvalues EBANDS = -6159.63957456
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.37801356 eV
energy without entropy = -1428.43015423 energy(sigma->0) = -1428.39539378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.1663643E-02 (-0.3290276E-03)
number of electron 692.0000032 magnetization
augmentation part 29.5827293 magnetization
Broyden mixing:
rms(total) = 0.68354E-02 rms(broyden)= 0.68263E-02
rms(prec ) = 0.10818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4532
2.9512 2.5443 1.6239 1.1804 1.1804 0.9910 0.9910 0.9763 0.6400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6724.10524649
-Hartree energ DENC = -22168.22182194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2569.54430160
PAW double counting = 66163.31093049 -66302.35482201
entropy T*S EENTRO = 0.05169194
eigenvalues EBANDS = -6155.63237625
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.37634991 eV
energy without entropy = -1428.42804185 energy(sigma->0) = -1428.39358056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.5241358E-03 (-0.1463073E-03)
number of electron 692.0000032 magnetization
augmentation part 29.5830366 magnetization
Broyden mixing:
rms(total) = 0.41748E-02 rms(broyden)= 0.41673E-02
rms(prec ) = 0.63183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
3.4251 2.4271 1.7816 1.3638 1.0210 1.0210 1.0599 0.9622 0.9622 0.6425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6724.10524649
-Hartree energ DENC = -22169.24606841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2569.56906586
PAW double counting = 66139.74699077 -66278.79363317
entropy T*S EENTRO = 0.05140952
eigenvalues EBANDS = -6154.62933660
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.37582578 eV
energy without entropy = -1428.42723529 energy(sigma->0) = -1428.39296228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.1703993E-03 (-0.2286192E-04)
number of electron 692.0000032 magnetization
augmentation part 29.5821568 magnetization
Broyden mixing:
rms(total) = 0.24775E-02 rms(broyden)= 0.24753E-02
rms(prec ) = 0.39509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4925
3.7446 2.3476 2.1247 1.4402 1.0864 1.0864 1.0157 1.0157 0.9564 0.9564
0.6432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6724.10524649
-Hartree energ DENC = -22169.80204767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2569.58573275
PAW double counting = 66138.32825555 -66277.37631188
entropy T*S EENTRO = 0.05131050
eigenvalues EBANDS = -6154.08834090
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.37565538 eV
energy without entropy = -1428.42696588 energy(sigma->0) = -1428.39275888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) : 0.6926137E-04 (-0.4234659E-05)
number of electron 692.0000032 magnetization
augmentation part 29.5820060 magnetization
Broyden mixing:
rms(total) = 0.12300E-02 rms(broyden)= 0.12286E-02
rms(prec ) = 0.22725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5506
4.0939 2.4871 2.4871 1.5171 1.5171 0.9693 0.9693 0.6437 0.9421 0.9421
1.0189 1.0189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6724.10524649
-Hartree energ DENC = -22169.84991606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2569.57955828
PAW double counting = 66137.29407656 -66276.34310044
entropy T*S EENTRO = 0.05108999
eigenvalues EBANDS = -6154.03304071
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.37558612 eV
energy without entropy = -1428.42667611 energy(sigma->0) = -1428.39261611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.2760111E-04 (-0.2083820E-05)
number of electron 692.0000032 magnetization
augmentation part 29.5820642 magnetization
Broyden mixing:
rms(total) = 0.68025E-03 rms(broyden)= 0.67918E-03
rms(prec ) = 0.13125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5924
4.5560 2.7949 2.4373 1.7271 1.4673 1.1247 1.1247 0.9694 0.9694 0.6440
0.9631 0.9631 0.9606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6724.10524649
-Hartree energ DENC = -22169.76747001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2569.56892103
PAW double counting = 66137.89461427 -66276.94330990
entropy T*S EENTRO = 0.05089676
eigenvalues EBANDS = -6154.10495694
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.37555852 eV
energy without entropy = -1428.42645528 energy(sigma->0) = -1428.39252410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) : 0.8206378E-05 (-0.3411868E-05)
number of electron 692.0000032 magnetization
augmentation part 29.5820642 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6724.10524649
-Hartree energ DENC = -22169.65389188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2569.56092578
PAW double counting = 66138.52144401 -66277.56957005
entropy T*S EENTRO = 0.05070542
eigenvalues EBANDS = -6154.21090985
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.37555031 eV
energy without entropy = -1428.42625573 energy(sigma->0) = -1428.39245212
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.0921 2 -55.1659 3 -55.1842 4 -57.1113 5 -55.0277
6 -55.2317 7 -55.2467 8 -55.1309 9 -57.1756 10 -57.2053
11 -55.2999 12 -54.3812 13 -54.2621 14 -55.8139 15 -54.3169
16 -54.4310 17 -55.6216 18 -54.1957 19 -54.2977 20 -55.3410
21 -54.3490 22 -54.1873 23 -57.3753 24 -55.4756 25 -55.4702
26 -57.4093 27 -55.3762 28 -55.4825 29 -55.4449 30 -55.2945
31 -57.3457 32 -57.4064 33 -55.2717 34 -54.0701 35 -54.0274
36 -55.3901 37 -53.8276 38 -54.0949 39 -55.5476 40 -54.1110
41 -54.2786 42 -55.2293 43 -54.2393 44 -54.0984 45 -57.2700
46 -55.2865 47 -55.3679 48 -57.2574 49 -55.2332 50 -55.4418
51 -55.2092 52 -55.1576 53 -56.9029 54 -57.4482 55 -55.3383
56 -54.1698 57 -54.2579 58 -55.6652 59 -54.1409 60 -54.2371
61 -55.9450 62 -54.3462 63 -54.5224 64 -55.3660 65 -54.6304
66 -54.4737 67 -57.1713 68 -55.3331 69 -55.3356 70 -57.2325
71 -55.1766 72 -55.2803 73 -55.3217 74 -55.2557 75 -57.2621
76 -57.1248 77 -55.2375 78 -54.0989 79 -54.1561 80 -55.6869
81 -54.0639 82 -54.1207 83 -56.4061 84 -54.9748 85 -54.9792
86 -55.9929 87 -55.1407 88 -54.5784 89 -57.8252 90 -55.5482
91 -55.5536 92 -57.6721 93 -55.3620 94 -55.3888 95 -55.3718
96 -55.3516 97 -57.3053 98 -57.2449 99 -55.3948 100 -54.4912
101 -54.3829 102 -55.8173 103 -54.2585 104 -54.4690 105 -55.4297
106 -53.7542 107 -53.8146 108 -53.6186 109 -53.9485 110 -54.0140
111 -70.2285 112 -70.5647 113 -70.8659 114 -70.8339 115 -70.6537
116 -70.5296 117 -70.5567 118 -70.6448 119 -71.1487 120 -70.7613
121 -77.2282 122 -75.8015 123 -75.7603 124 -75.8840 125 -75.9603
126 -76.8402 127 -76.0687 128 -76.1345 129 -76.0916 130 -76.1299
131 -77.2732 132 -76.0650 133 -75.8947 134 -75.4890 135 -75.7128
136 -77.1536 137 -75.8182 138 -75.9702 139 -75.9531 140 -75.8470
141 -77.1050 142 -76.6540 143 -76.4087 144 -76.0348 145 -75.9420
146 -37.9305 147 -38.0827 148 -37.5804 149 -37.6031 150 -37.7107
151 -37.7336 152 -37.4546 153 -37.4642 154 -37.7170 155 -37.6090
156 -38.3746 157 -38.1822 158 -37.2552 159 -37.3790 160 -36.9346
161 -37.2488 162 -37.3059 163 -37.3908 164 -37.5496 165 -37.4115
166 -38.2583 167 -38.0902 168 -37.2199 169 -37.6887 170 -37.3792
171 -37.4039 172 -37.5878 173 -37.6954 174 -38.0022 175 -37.8433
176 -38.1418 177 -38.2275 178 -37.2297 179 -37.6349 180 -37.3395
181 -37.1566 182 -37.8340 183 -38.0711 184 -38.1506 185 -37.7034
186 -38.2949 187 -38.3321 188 -37.6873 189 -37.7150 190 -37.5873
191 -37.7836 192 -36.8547 193 -37.0180 194 -37.3117 195 -37.5569
196 -39.8234 197 -36.7904
E-fermi : -0.3535 XC(G=0): -7.3872 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9628 2.00000
2 -22.6696 2.00000
3 -22.6617 2.00000
4 -22.6201 2.00000
5 -22.6015 2.00000
6 -22.5747 2.00000
7 -22.5584 2.00000
8 -22.5289 2.00000
9 -22.4446 2.00000
10 -22.4388 2.00000
11 -22.4112 2.00000
12 -22.3921 2.00000
13 -22.3280 2.00000
14 -22.2887 2.00000
15 -22.2375 2.00000
16 -22.0946 2.00000
17 -22.0776 2.00000
18 -21.9517 2.00000
19 -21.9260 2.00000
20 -21.8989 2.00000
21 -21.8581 2.00000
22 -21.8554 2.00000
23 -21.7746 2.00000
24 -21.7443 2.00000
25 -21.4519 2.00000
26 -20.2643 2.00000
27 -19.9501 2.00000
28 -19.8912 2.00000
29 -19.8680 2.00000
30 -19.7564 2.00000
31 -19.7168 2.00000
32 -19.7159 2.00000
33 -19.6859 2.00000
34 -19.6359 2.00000
35 -19.3756 2.00000
36 -18.1579 2.00000
37 -18.1008 2.00000
38 -17.9499 2.00000
39 -17.9132 2.00000
40 -17.7359 2.00000
41 -17.2679 2.00000
42 -17.1138 2.00000
43 -17.0982 2.00000
44 -16.9604 2.00000
45 -16.8851 2.00000
46 -16.8244 2.00000
47 -16.7424 2.00000
48 -16.6662 2.00000
49 -16.5733 2.00000
50 -16.3833 2.00000
51 -16.0028 2.00000
52 -15.9368 2.00000
53 -15.8378 2.00000
54 -15.7270 2.00000
55 -15.6052 2.00000
56 -15.3366 2.00000
57 -15.2715 2.00000
58 -15.2381 2.00000
59 -15.0352 2.00000
60 -14.9621 2.00000
61 -14.9448 2.00000
62 -14.7548 2.00000
63 -14.7293 2.00000
64 -14.6965 2.00000
65 -14.3967 2.00000
66 -14.3191 2.00000
67 -14.2663 2.00000
68 -14.1911 2.00000
69 -14.1753 2.00000
70 -14.1486 2.00000
71 -14.0595 2.00000
72 -13.9990 2.00000
73 -13.9563 2.00000
74 -13.9448 2.00000
75 -13.9033 2.00000
76 -13.8456 2.00000
77 -13.6837 2.00000
78 -13.6122 2.00000
79 -13.4603 2.00000
80 -13.3512 2.00000
81 -13.0119 2.00000
82 -12.8958 2.00000
83 -12.8733 2.00000
84 -12.7680 2.00000
85 -12.6298 2.00000
86 -12.5157 2.00000
87 -12.4950 2.00000
88 -12.4685 2.00000
89 -12.4095 2.00000
90 -12.2461 2.00000
91 -12.1458 2.00000
92 -11.9754 2.00000
93 -11.9494 2.00000
94 -11.6955 2.00000
95 -11.6689 2.00000
96 -11.5900 2.00000
97 -11.4356 2.00000
98 -11.4185 2.00000
99 -11.2939 2.00000
100 -11.1909 2.00000
101 -11.1409 2.00000
102 -11.0419 2.00000
103 -11.0132 2.00000
104 -10.9633 2.00000
105 -10.9445 2.00000
106 -10.8664 2.00000
107 -10.8034 2.00000
108 -10.6531 2.00000
109 -10.6168 2.00000
110 -10.5381 2.00000
111 -10.5162 2.00000
112 -10.4946 2.00000
113 -10.3875 2.00000
114 -10.3472 2.00000
115 -10.3035 2.00000
116 -10.2402 2.00000
117 -10.2340 2.00000
118 -10.1706 2.00000
119 -10.1514 2.00000
120 -10.0773 2.00000
121 -10.0241 2.00000
122 -9.9767 2.00000
123 -9.8870 2.00000
124 -9.7659 2.00000
125 -9.6801 2.00000
126 -9.5433 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3801.18874 78.63724 -3001.81998 -197.88750 2258.97106 1123.97046
Hartree 6004.86627 9660.14759 6504.66409 -321.68152 1150.04146 209.01681
E(xc) -2774.67175 -2776.76001 -2774.36519 0.99582 5.79159 4.88831
Local -10840.14665-18466.79223-12199.22126 546.98172 -3337.09965 -1252.94356
n-local -1262.90815 -1262.81427 -1260.53565 -8.18049 -0.18599 -5.21953
augment 136.90448 139.28164 140.67956 -0.38176 2.30111 0.25700
Kinetic 11619.24792 11727.30725 11672.77030 -17.51977 -79.75226 -74.92865
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.0790819 3.8247538 -13.0105876 2.3265066 0.0673262 5.0408347
in kB -8.6156982 2.5195135 -8.5705783 1.5325600 0.0443504 3.3205932
external PRESSURE = -4.8889210 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.657E+02 0.177E+02 0.126E+02 -.699E+02 -.198E+02 -.164E+02 0.418E+01 0.216E+01 0.377E+01 -.321E-03 0.228E-03 -.433E-03
0.655E+02 0.124E+02 -.859E+01 -.710E+02 -.127E+02 0.101E+02 0.557E+01 0.234E+00 -.156E+01 -.239E-03 0.172E-03 -.228E-03
-.623E+02 -.322E+02 -.495E+02 0.663E+02 0.339E+02 0.534E+02 -.404E+01 -.167E+01 -.384E+01 0.477E-03 0.625E-03 -.203E-03
-.711E+02 -.841E+01 -.317E+02 0.768E+02 0.818E+01 0.303E+02 -.577E+01 0.230E+00 0.135E+01 0.335E-03 0.314E-03 -.342E-03
0.116E+02 -.721E+01 0.421E+02 -.109E+02 0.752E+01 -.480E+02 -.762E+00 -.308E+00 0.589E+01 -.178E-03 0.480E-03 -.236E-03
0.484E+02 -.339E+02 0.472E+02 -.523E+02 0.367E+02 -.506E+02 0.385E+01 -.283E+01 0.333E+01 -.691E-03 0.844E-03 0.165E-03
-.172E+01 0.147E+02 -.594E+02 0.125E+01 -.144E+02 0.651E+02 0.465E+00 -.230E+00 -.569E+01 -.566E-03 0.180E-03 0.253E-03
-.374E+02 0.287E+02 -.383E+02 0.414E+02 -.314E+02 0.415E+02 -.399E+01 0.267E+01 -.321E+01 -.110E-03 0.984E-04 0.396E-03
-.404E+02 -.251E+02 -.980E+01 0.452E+02 0.287E+02 0.990E+01 -.476E+01 -.360E+01 -.897E-01 -.120E-02 0.391E-03 -.440E-03
0.557E+02 0.320E+02 0.185E+02 -.606E+02 -.354E+02 -.186E+02 0.489E+01 0.339E+01 0.102E+00 0.186E-03 0.843E-03 -.410E-03
0.415E+02 0.310E+02 0.389E+02 -.448E+02 -.356E+02 -.414E+02 0.326E+01 0.447E+01 0.246E+01 0.107E-02 0.247E-04 -.155E-04
0.477E+02 0.298E+02 0.114E+02 -.536E+02 -.298E+02 -.122E+02 0.589E+01 0.439E-01 0.832E+00 0.128E-02 -.525E-03 -.203E-03
-.457E+02 -.332E+02 -.479E+02 0.486E+02 0.375E+02 0.507E+02 -.285E+01 -.429E+01 -.282E+01 -.193E-03 -.950E-03 -.106E-02
-.680E+02 -.692E+01 -.525E+02 0.738E+02 0.625E+01 0.540E+02 -.576E+01 0.658E+00 -.155E+01 -.779E-03 -.406E-03 -.637E-03
0.641E+01 -.259E+02 -.575E+02 -.813E+01 0.276E+02 0.627E+02 0.172E+01 -.164E+01 -.518E+01 0.190E-03 0.822E-03 -.189E-03
0.734E+02 0.117E+02 0.577E-01 -.792E+02 -.125E+02 0.107E+01 0.573E+01 0.799E+00 -.112E+01 0.208E-03 0.390E-03 0.212E-03
-.339E+02 -.270E+02 0.655E+02 0.354E+02 0.295E+02 -.707E+02 -.154E+01 -.248E+01 0.516E+01 0.651E-03 0.559E-03 0.109E-03
-.412E+02 -.185E+02 0.138E+02 0.470E+02 0.196E+02 -.148E+02 -.577E+01 -.111E+01 0.980E+00 0.844E-04 0.152E-03 -.201E-03
-.411E+02 0.217E+02 0.635E+02 0.434E+02 -.230E+02 -.688E+02 -.234E+01 0.134E+01 0.525E+01 0.731E-03 0.203E-03 -.133E-03
0.244E+02 -.180E+02 -.571E+02 -.268E+02 0.194E+02 0.624E+02 0.241E+01 -.137E+01 -.523E+01 -.177E-03 0.113E-03 -.173E-04
0.229E+02 0.500E+02 0.552E+02 -.229E+02 -.552E+02 -.583E+02 0.505E-01 0.508E+01 0.305E+01 -.136E-02 -.705E-03 0.497E-03
0.380E+02 0.217E+02 0.615E+02 -.416E+02 -.223E+02 -.661E+02 0.353E+01 0.623E+00 0.463E+01 -.941E-03 -.127E-02 0.643E-03
0.593E-01 -.463E+02 -.374E+02 -.186E+00 0.516E+02 0.404E+02 0.110E+00 -.511E+01 -.300E+01 -.734E-03 -.480E-03 0.668E-03
-.277E+02 -.342E+02 -.468E+02 0.311E+02 0.347E+02 0.516E+02 -.334E+01 -.494E+00 -.477E+01 -.828E-03 -.373E-03 0.440E-03
0.381E+02 -.158E+02 -.445E+02 -.402E+02 0.172E+02 0.499E+02 0.210E+01 -.135E+01 -.535E+01 -.223E-04 0.483E-03 0.558E-03
0.441E+02 -.290E+02 -.180E+02 -.490E+02 0.322E+02 0.184E+02 0.487E+01 -.309E+01 -.431E+00 -.195E-03 0.116E-02 0.150E-04
-.144E+02 0.260E+02 0.247E+02 0.167E+02 -.275E+02 -.298E+02 -.222E+01 0.150E+01 0.508E+01 -.209E-03 -.159E-03 -.864E-03
-.399E+02 0.357E+02 0.209E+02 0.449E+02 -.387E+02 -.214E+02 -.497E+01 0.293E+01 0.472E+00 -.189E-03 -.303E-03 0.238E-06
0.565E+02 0.235E+01 0.317E+02 -.621E+02 -.419E+01 -.360E+02 0.560E+01 0.183E+01 0.432E+01 0.730E-03 0.101E-03 0.392E-03
0.929E+01 -.182E+02 0.176E+02 -.122E+02 0.201E+02 -.225E+02 0.290E+01 -.183E+01 0.487E+01 -.167E-03 0.217E-03 -.564E-03
-----------------------------------------------------------------------------------------------
0.789E+01 0.485E+01 0.601E+02 -.113E-11 0.647E-12 -.519E-12 -.792E+01 -.488E+01 -.601E+02 -.340E-02 -.124E-01 -.205E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60089 5.96176 11.86719 0.093377 0.138546 0.007645
0.29685 6.65580 12.46503 -0.015157 -0.139149 0.053105
0.38449 7.92386 11.88704 -0.012088 0.095947 -0.065580
12.77469 8.03962 10.85658 0.082662 -0.022899 0.097440
1.30760 8.86183 12.32486 0.055741 0.036571 0.029506
2.11929 8.44725 13.37294 0.018609 0.106447 -0.058459
2.04547 7.16956 0.46094 0.018397 -0.115587 0.060174
1.13762 6.22259 0.01318 -0.057356 -0.036285 -0.045022
2.89767 7.13661 1.67678 -0.049287 0.047127 -0.114140
3.01492 9.27162 0.74384 -0.057437 -0.193621 0.013665
3.65981 9.02093 3.11001 -0.067194 -0.065404 -0.013128
4.59312 10.04052 3.25146 0.067896 0.058847 -0.022350
4.67749 10.74882 4.44918 -0.011201 0.016578 0.052714
3.82323 10.41567 5.49790 0.064433 0.056529 -0.010653
2.89483 9.38064 5.36422 -0.071254 -0.058332 0.018417
2.81316 8.68402 4.17481 0.002076 -0.016611 -0.050098
4.46543 12.20867 7.01650 0.097699 -0.028312 -0.022207
5.85353 12.31024 7.04731 -0.082501 -0.087642 -0.058213
6.43538 0.03111 7.61994 0.107227 0.029251 0.015670
5.62537 1.03363 8.14627 -0.068200 0.014527 0.017251
4.23256 0.93895 8.07083 0.089645 0.109065 0.058665
3.65801 13.22589 7.50211 -0.096033 -0.002195 -0.014599
7.18154 2.05183 9.84170 -0.080251 0.107364 -0.064910
7.29915 3.41421 10.41422 0.016589 -0.000930 0.001698
6.33814 4.22365 9.80580 -0.002469 -0.035910 -0.033844
5.65281 3.43145 8.76533 0.020703 0.045898 0.033240
6.13258 5.54714 10.15986 -0.030538 0.176717 0.049586
7.00672 6.02742 11.12543 -0.019639 -0.008786 -0.014283
7.98764 5.22546 11.70885 -0.000528 0.045825 0.046794
8.15871 3.88822 11.39772 0.018584 -0.196191 -0.044029
8.84092 6.07481 12.56284 -0.041487 -0.034492 -0.001237
7.19903 7.41300 11.61068 0.097749 -0.070890 0.036814
9.26141 8.52047 12.55477 0.023867 -0.022627 0.093987
10.26621 8.46109 0.05637 -0.073794 -0.040127 -0.022118
11.25681 9.42874 0.08511 0.053917 -0.033510 0.072984
11.22549 10.47831 12.64710 -0.025902 0.061753 -0.094288
10.18869 10.58276 11.72044 0.084426 0.042087 0.026503
9.20803 9.60260 11.66817 -0.057833 0.042597 -0.075008
12.58082 11.91304 0.42459 0.020809 0.016335 -0.005590
0.44959 12.04485 0.79951 -0.001501 -0.003899 -0.009353
0.76811 12.44026 2.10376 0.017188 -0.000942 0.014698
13.20824 12.73731 2.99612 -0.017437 -0.000815 0.013923
11.87398 12.71207 2.56659 0.011512 0.006961 0.026433
11.55497 12.28623 1.29434 -0.006857 0.002731 0.003801
12.55744 12.25659 5.29060 0.066707 0.153374 0.034826
12.61066 12.96727 6.57085 -0.054602 -0.020032 0.019992
0.19312 0.48012 6.50555 0.047867 0.050004 -0.016686
0.67484 0.53299 5.08032 -0.041545 -0.027974 0.064412
0.61227 1.16756 7.63952 0.014845 0.003371 0.039369
13.31585 0.96204 8.78926 0.062037 0.008590 0.002766
12.15272 0.20120 8.76505 -0.041969 -0.008644 0.023201
11.78705 12.82607 7.67609 -0.004858 -0.025251 -0.061677
11.45874 0.30563 10.06025 0.019908 0.002674 -0.026812
0.04728 1.48575 10.20318 0.023738 -0.038868 0.021675
11.92442 1.46683 12.21789 -0.003267 -0.003797 -0.008886
10.57499 1.47959 12.61601 0.006640 -0.001307 -0.005299
10.21071 1.92123 0.41534 -0.019014 -0.003021 -0.000669
11.18268 2.38335 1.30266 0.026223 0.009311 0.007632
12.52742 2.35153 0.92721 -0.008726 0.009845 0.021271
12.89972 1.88477 13.14163 0.007582 -0.005569 -0.007831
9.78823 3.36800 3.06364 0.030398 -0.019102 0.025541
8.84048 4.00913 2.26116 -0.007296 0.005231 -0.029797
7.77335 4.68697 2.85309 -0.025913 0.014203 0.039136
7.64396 4.72872 4.23976 -0.021409 -0.030105 -0.060856
8.58807 4.07125 5.03888 -0.002924 -0.001409 0.034028
9.64905 3.38963 4.45947 0.020461 -0.008516 -0.028643
5.40973 5.35123 5.40599 0.075952 0.107608 0.043893
5.13504 6.48642 6.35426 -0.037287 -0.025170 -0.004469
6.24481 7.33565 6.34454 0.023456 0.012405 -0.031412
7.18741 6.84968 5.31521 -0.063255 0.039288 0.046191
6.39233 8.40976 7.21232 -0.019635 0.094303 0.094828
5.32320 8.61643 8.07214 0.046587 0.002890 -0.011761
4.16914 7.83536 8.03306 -0.029489 -0.001775 0.005909
4.04282 6.73787 7.18530 0.013664 -0.098029 -0.094505
3.16715 8.45703 8.94245 0.032436 -0.016349 -0.006932
5.12582 9.71021 9.04771 -0.085472 -0.072321 -0.022642
3.06287 10.73605 10.01710 -0.068497 -0.039696 -0.026946
1.69902 10.88935 9.74563 0.105185 -0.112402 -0.034479
1.02968 12.05264 10.09717 -0.114603 0.022437 0.000325
1.73323 13.12721 10.63736 0.092276 0.032899 0.053423
3.06320 12.93161 11.02451 -0.102791 0.110909 0.018986
3.72088 11.74072 10.74122 0.099076 -0.068668 0.016610
1.49179 3.62811 10.05646 0.007834 0.023338 -0.001138
0.09226 3.05259 10.20732 -0.012922 0.087334 0.025149
12.56743 3.57624 9.21884 -0.020352 -0.025119 0.072268
12.96618 4.28630 8.14056 0.043075 0.004875 -0.036131
0.90450 4.50972 7.86403 0.003098 0.004938 -0.000793
1.85987 4.16772 8.75776 0.021387 0.003115 -0.008638
11.07764 5.84237 7.92908 0.000254 -0.046880 0.005646
10.87065 6.96232 7.01359 0.045765 -0.058837 -0.056088
11.51626 6.67804 5.80155 -0.018328 -0.000624 0.026536
12.30419 5.44031 5.98958 -0.029033 -0.000420 0.053473
11.39231 7.49961 4.68681 0.065882 -0.065722 -0.054013
10.63389 8.64054 4.90187 -0.026610 0.040015 0.021241
10.11101 8.97116 6.15366 0.032664 0.011729 -0.051848
10.18844 8.13936 7.25524 -0.074581 0.100195 0.063044
9.33511 10.21307 6.02885 0.000583 0.011117 -0.057066
10.10096 9.61891 3.92303 -0.011311 -0.001033 0.005009
8.61653 11.63731 4.14608 -0.038274 -0.078513 -0.104377
7.82208 11.52539 3.00083 0.072087 -0.063270 0.060018
7.02692 12.59042 2.59012 -0.047299 -0.038810 -0.093977
7.02994 0.36744 3.33833 0.041346 0.088662 0.087698
7.86964 0.49291 4.45040 -0.080574 0.065851 -0.062267
8.66392 12.84178 4.84967 0.055967 0.053633 0.094428
5.58262 1.72103 1.94374 0.038473 -0.026016 0.008965
4.39383 2.44484 2.04886 -0.040863 0.022913 0.003890
3.75255 2.85403 0.88329 -0.001014 0.000699 -0.004720
4.27863 2.53732 13.09827 -0.038630 0.022615 0.013573
5.46325 1.80905 13.01780 0.040419 -0.022719 -0.011138
6.13493 1.40754 0.70035 0.004262 -0.001178 -0.005336
12.06148 6.85036 10.95118 -0.047868 -0.039950 -0.002020
3.39802 8.44842 1.83583 0.006811 0.015748 0.002762
6.18641 2.13831 8.83307 0.025766 -0.047219 0.002623
8.40241 7.40531 12.36164 -0.030930 0.059093 0.037216
13.38888 12.95042 4.39477 -0.017272 -0.019058 -0.038951
12.28273 1.04809 10.90323 0.015020 -0.014548 0.006562
6.71999 5.60352 4.89652 -0.052142 -0.085775 -0.042384
3.76799 9.61858 9.48126 0.035483 -0.026045 0.005256
12.04686 5.01165 7.33594 0.057896 -0.100070 -0.001583
9.31070 10.52481 4.66618 -0.015207 -0.004189 -0.003924
3.78386 11.04013 6.71818 -0.029180 -0.111303 -0.025296
12.17561 4.84564 12.11307 -0.142660 -0.384066 0.095796
12.53088 8.94188 10.07299 -0.028614 0.243962 -0.185984
3.09913 6.20920 2.44023 0.021762 -0.265232 0.177936
3.32303 10.43892 0.60504 0.117605 0.456081 -0.060060
12.25523 11.41802 12.64035 0.066003 0.076147 -0.036094
7.76501 1.04219 10.18173 0.140139 -0.317070 0.076623
4.79670 3.80600 7.97630 -0.051732 0.061425 -0.037400
9.75993 5.71514 13.28003 0.057359 -0.062646 0.033727
6.48501 8.37740 11.40160 -0.158259 0.287653 -0.032314
10.93588 2.75580 2.61571 0.032587 -0.015516 -0.001440
11.94758 11.22851 5.04962 -0.179026 -0.301829 -0.072270
1.50289 1.26635 4.57719 0.147361 0.132457 -0.052462
10.35004 13.24713 10.31123 -0.082367 -0.026658 -0.009758
2.25371 3.70124 11.02691 0.015498 0.002393 0.008644
1.23348 1.00697 10.84063 -0.055870 0.142603 0.035259
4.71060 4.40686 5.11843 -0.169572 -0.255606 -0.095935
8.18200 7.40556 4.87355 0.109770 0.100305 -0.018480
2.02789 8.05904 9.15334 -0.067490 -0.059641 -0.003268
5.93929 10.54485 9.38857 0.135735 0.182298 0.085247
6.20105 1.43362 3.14706 -0.067367 0.129758 -0.001529
10.52360 5.63716 9.00765 -0.013264 -0.010947 0.031469
13.05650 4.88122 5.21324 0.077719 -0.082925 -0.058292
8.77914 10.82785 6.93374 -0.069578 0.089412 0.080183
10.24217 9.63748 2.71522 0.011170 -0.002758 -0.024409
1.34974 9.86463 11.91772 0.018492 0.150788 -0.051272
1.04211 5.24095 0.46652 -0.023613 -0.155775 0.065152
5.22889 10.31040 2.41144 0.010792 0.008913 -0.002081
5.38474 11.56668 4.54437 0.070572 0.075298 0.018893
2.21678 9.16413 6.18982 -0.010348 -0.006978 0.003437
2.07313 7.89662 4.05897 -0.071800 -0.073070 -0.017938
6.49695 11.50847 6.70105 0.037350 -0.088433 -0.040155
7.51922 0.08769 7.70620 -0.001030 0.004224 0.009502
3.60866 1.71734 8.49653 -0.035415 0.081486 0.049014
2.58067 13.08347 7.49495 -0.003011 -0.006100 -0.000506
5.36955 6.16220 9.68914 -0.025335 0.056544 -0.008911
8.93786 3.28316 11.85771 0.028824 -0.049502 0.011437
10.28898 7.65536 0.77762 -0.016320 -0.073986 0.058879
12.03260 9.38409 0.84810 -0.003862 -0.001313 -0.005749
10.14414 11.42804 11.04184 0.019472 0.085688 -0.064327
8.40450 9.69205 10.93820 0.005045 -0.000786 -0.010011
1.24669 11.78743 0.10271 0.008277 -0.002004 -0.007056
1.81024 12.47354 2.42270 0.004587 0.000236 0.000734
11.07642 13.00221 3.24960 -0.002359 0.004559 0.005275
10.51539 12.21641 0.97741 0.006877 0.000478 -0.000957
1.47576 1.82674 7.60855 0.060972 0.042791 0.005105
10.92413 12.16137 7.70730 -0.047346 -0.040587 -0.005110
9.80841 1.10959 11.93892 -0.016234 -0.012896 -0.015670
9.16330 1.88232 0.71200 -0.008096 -0.007049 -0.004990
13.28605 2.66873 1.64339 0.015347 0.006203 0.020793
0.48647 1.84777 12.88591 0.013194 -0.002727 -0.002473
8.97141 4.04726 1.18318 0.000294 0.002067 0.001595
7.05622 5.21950 2.22872 -0.033895 0.023483 -0.015867
8.49854 4.11891 6.12659 -0.006412 0.001917 0.000772
10.39785 2.88752 5.07192 0.034017 -0.019478 0.011439
7.26621 9.05747 7.22053 0.043884 0.051844 0.016215
3.14810 6.12283 7.16738 -0.048705 -0.044899 -0.015007
1.12423 10.09233 9.28799 -0.028507 -0.086473 -0.042377
13.43121 12.07488 9.93700 -0.004419 0.001868 0.001226
3.59163 0.32636 11.54012 0.026813 0.096185 0.046798
4.76069 11.62309 11.03311 0.003711 -0.012660 0.000476
13.22925 3.34991 11.21657 0.009310 0.022361 0.006707
11.51042 3.40981 9.42175 0.003476 -0.006044 0.006934
1.17892 4.98544 6.92319 0.001937 0.012249 -0.030408
2.91257 4.38279 8.57956 0.002103 -0.001652 -0.009158
11.82789 7.25198 3.71888 0.005348 -0.016111 -0.014296
9.73712 8.38340 8.21666 -0.010084 0.012561 0.012323
7.80178 10.59157 2.44746 0.006322 -0.131191 -0.054495
6.37134 12.47631 1.72804 0.006951 -0.007994 0.005245
7.85469 1.42403 5.00456 -0.016913 0.140427 0.059773
9.29478 12.93611 5.73100 0.001331 0.004486 0.004189
4.00477 2.69022 3.03765 -0.006648 0.010366 0.011069
2.83211 3.43176 0.96009 -0.043842 0.037749 0.006413
5.88196 1.53348 12.04995 0.007178 -0.006742 -0.002545
7.07144 0.85956 0.62324 0.039743 -0.021303 -0.004536
11.27683 6.59962 10.34206 -0.013060 -0.016067 -0.008200
3.76068 2.86234 12.19886 -0.023205 0.004996 -0.013477
-----------------------------------------------------------------------------------
total drift: -0.039028 -0.036216 0.021570
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.3755503101 eV
energy without entropy= -1428.4262557334 energy(sigma->0) = -1428.39245212
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.2239096E+00 (-0.2541408E+01)
number of electron 692.0000027 magnetization
augmentation part 29.4727879 magnetization
free energy = -0.142815164892E+04 energy without entropy= -0.142819992724E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) :-0.7223576E-01 (-0.1007275E+00)
number of electron 692.0000028 magnetization
augmentation part 29.4703227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8986
0.8986
free energy = -0.142822388468E+04 energy without entropy= -0.142827171493E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.1162566E-01 (-0.2697826E-02)
number of electron 692.0000028 magnetization
augmentation part 29.4615118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
1.0850 1.7499
free energy = -0.142821225902E+04 energy without entropy= -0.142825902548E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.3529887E-02 (-0.1815554E-02)
number of electron 692.0000028 magnetization
augmentation part 29.4550358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4460
2.2516 1.0433 1.0433
free energy = -0.142820872914E+04 energy without entropy= -0.142825422798E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.7236604E-04 (-0.4357456E-03)
number of electron 692.0000028 magnetization
augmentation part 29.4639266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3423
2.3365 1.1215 1.1215 0.7899
free energy = -0.142820880150E+04 energy without entropy= -0.142825327268E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) : 0.8649356E-04 (-0.4647721E-04)
number of electron 692.0000028 magnetization
augmentation part 29.4639479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
2.2937 1.2416 1.2416 0.8986 0.8986
free energy = -0.142820871501E+04 energy without entropy= -0.142825306492E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.6473566E-04 (-0.1140413E-04)
number of electron 692.0000028 magnetization
augmentation part 29.4626502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
2.5025 1.4475 1.4475 0.9276 0.9276 0.6723
free energy = -0.142820865027E+04 energy without entropy= -0.142825262828E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) : 0.5018028E-04 (-0.2189158E-05)
number of electron 692.0000028 magnetization
augmentation part 29.4627546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3503
2.5857 1.8170 1.4460 0.9728 0.9728 0.9834 0.6746
free energy = -0.142820860009E+04 energy without entropy= -0.142825229021E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 884
total energy-change (2. order) : 0.3770448E-04 (-0.3259984E-05)
number of electron 692.0000028 magnetization
augmentation part 29.4628690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3659
2.5204 2.2710 1.3328 1.3328 0.9198 0.9198 0.9648 0.6662
free energy = -0.142820856239E+04 energy without entropy= -0.142825185227E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) : 0.2003041E-04 (-0.3929652E-05)
number of electron 692.0000028 magnetization
augmentation part 29.4627463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
3.3103 2.4304 1.5221 1.5221 0.9437 0.9437 1.0143 1.0143 0.6622
free energy = -0.142820854236E+04 energy without entropy= -0.142825146997E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) : 0.6616690E-05 (-0.3095622E-05)
number of electron 692.0000028 magnetization
augmentation part 29.4627463 magnetization
free energy = -0.142820853574E+04 energy without entropy= -0.142825118881E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1221 2 -55.2640 3 -55.2866 4 -57.1660 5 -55.1110
6 -55.3300 7 -55.3415 8 -55.2118 9 -57.2234 10 -57.2345
11 -55.3579 12 -54.4255 13 -54.2981 14 -55.8585 15 -54.3497
16 -54.4701 17 -55.6593 18 -54.2406 19 -54.3372 20 -55.3881
21 -54.3931 22 -54.2360 23 -57.3616 24 -55.5142 25 -55.5095
26 -57.4400 27 -55.4128 28 -55.5213 29 -55.4826 30 -55.3266
31 -57.3609 32 -57.3884 33 -55.2714 34 -54.0719 35 -54.0252
36 -55.3748 37 -53.8158 38 -54.0916 39 -55.5142 40 -54.0787
41 -54.2568 42 -55.2104 43 -54.2159 44 -54.0686 45 -57.2509
46 -55.3166 47 -55.3957 48 -57.2619 49 -55.2517 50 -55.4558
51 -55.2270 52 -55.1720 53 -56.8868 54 -57.4522 55 -55.3109
56 -54.1415 57 -54.2310 58 -55.6378 59 -54.1125 60 -54.2131
61 -55.9376 62 -54.3419 63 -54.5226 64 -55.3767 65 -54.6360
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81 -54.1256 82 -54.1829 83 -56.3960 84 -54.9585 85 -54.9770
86 -55.9910 87 -55.1359 88 -54.5739 89 -57.8379 90 -55.5568
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96 -55.3612 97 -57.2935 98 -57.2386 99 -55.3985 100 -54.4945
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106 -53.7186 107 -53.7849 108 -53.5924 109 -53.9225 110 -53.9854
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116 -70.5241 117 -70.6150 118 -70.7385 119 -71.1643 120 -70.7753
121 -77.2797 122 -75.7055 123 -75.7325 124 -75.8382 125 -75.8377
126 -76.7946 127 -75.9454 128 -76.1524 129 -76.0915 130 -76.0158
131 -77.2502 132 -75.9310 133 -75.8441 134 -75.4477 135 -75.7020
136 -77.1737 137 -75.7025 138 -75.9689 139 -75.9825 140 -75.7868
141 -77.0777 142 -76.6705 143 -76.3544 144 -75.9880 145 -75.9289
146 -37.9258 147 -38.0583 148 -37.6304 149 -37.5890 150 -37.7673
151 -37.7167 152 -37.4552 153 -37.5355 154 -37.7311 155 -37.6898
156 -38.4274 157 -38.2171 158 -37.2217 159 -37.4191 160 -36.8769
161 -37.2754 162 -37.2758 163 -37.3744 164 -37.5257 165 -37.3889
166 -38.2419 167 -38.0689 168 -37.1742 169 -37.6697 170 -37.3471
171 -37.3809 172 -37.5927 173 -37.6774 174 -38.0253 175 -37.8219
176 -38.1554 177 -38.2490 178 -37.2545 179 -37.7268 180 -37.3528
181 -37.2337 182 -37.8280 183 -38.0828 184 -38.1302 185 -37.7127
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191 -37.8352 192 -36.8192 193 -36.9656 194 -37.2979 195 -37.5090
196 -39.9130 197 -36.7665
E-fermi : -0.3311 XC(G=0): -7.3929 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 0.000 -0.002 -0.003 0.001 0.008 0.010
13.485 17.930 0.000 -0.003 -0.004 0.001 0.010 0.013
0.000 0.000 -4.302 0.005 -0.003 8.420 -0.008 0.003
-0.002 -0.003 0.005 -4.291 0.001 -0.008 8.401 -0.004
-0.003 -0.004 -0.003 0.001 -4.289 0.003 -0.004 8.397
0.001 0.001 8.420 -0.008 0.003 -18.611 0.012 -0.002
0.008 0.010 -0.008 8.401 -0.004 0.012 -18.584 0.010
0.010 0.013 0.003 -0.004 8.397 -0.002 0.010 -18.575
total augmentation occupancy for first ion, spin component: 1
8.854 -4.193 -0.312 -0.058 -0.262 -0.081 -0.008 -0.062
-4.193 2.136 0.201 0.069 0.210 0.053 0.006 0.041
-0.312 0.201 1.835 -0.193 0.233 0.195 -0.038 0.033
-0.058 0.069 -0.193 1.396 0.221 -0.038 0.118 0.029
-0.262 0.210 0.233 0.221 1.528 0.032 0.029 0.130
-0.081 0.053 0.195 -0.038 0.032 0.025 -0.006 0.005
-0.008 0.006 -0.038 0.118 0.029 -0.006 0.011 0.004
-0.062 0.041 0.033 0.029 0.130 0.005 0.004 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3794.89866 -41.27395 -2981.80580 -204.33479 2255.82935 1124.57394
Hartree 5985.26001 9613.15630 6484.83726 -320.57680 1142.53907 204.37342
E(xc) -2772.41844 -2774.79810 -2772.07292 0.98288 5.80408 4.91298
Local -10823.93438-18321.44201-12192.31256 549.95794 -3325.19350 -1247.55768
n-local -1259.64541 -1258.24989 -1257.76896 -7.82236 -0.59026 -5.20963
augment 136.62704 139.23879 140.36352 -0.33526 2.30784 0.27801
Kinetic 11605.22080 11719.09449 11657.85301 -17.89374 -79.69949 -76.07069
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9714912 -19.4568297 -16.0889130 -0.0221286 0.9970971 5.3003481
in kB -12.4972565 -12.8169678 -10.5983905 -0.0145770 0.6568265 3.4915447
external PRESSURE = -11.9708716 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.895E+01 0.591E+01 0.615E+02 0.638E-12 -.902E-12 0.313E-12 -.902E+01 -.594E+01 -.615E+02 0.629E-02 -.903E-02 -.438E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60539 5.96844 11.86756 -0.733564 -1.666033 0.283859
0.29612 6.64909 12.46759 -0.055611 0.434521 -0.286754
0.38391 7.92849 11.88387 0.097145 -0.278928 0.231386
12.77867 8.03851 10.86128 -0.365750 0.889412 -0.861045
1.31029 8.86359 12.32628 -0.117826 0.292554 -0.271659
2.12019 8.45239 13.37012 0.076715 -0.411408 0.265023
2.04636 7.16399 0.46384 -0.088377 0.266687 -0.259351
1.13485 6.22084 0.01101 0.124550 -0.352678 0.304309
2.89530 7.13888 1.67128 0.250954 -1.083670 0.918245
3.01215 9.26228 0.74449 0.583474 2.019153 -0.185620
3.65657 9.01777 3.10938 0.306774 0.303703 0.004605
4.59639 10.04336 3.25038 -0.246405 -0.191021 0.114881
4.67695 10.74962 4.45172 0.238624 0.152704 -0.189345
3.82633 10.41840 5.49739 -0.313883 -0.320271 0.058451
2.89139 9.37783 5.36511 0.228090 0.146124 -0.165870
2.81326 8.68322 4.17240 -0.220205 -0.149225 0.135323
4.47014 12.20730 7.01543 -0.501594 0.041420 0.062932
5.84955 12.30601 7.04450 0.514703 0.167193 0.082487
6.44055 0.03252 7.62070 -0.434408 -0.183090 -0.108314
5.62208 1.03433 8.14710 0.409017 -0.114780 -0.027502
4.23689 0.94421 8.07366 -0.488836 -0.220786 -0.119382
3.65337 13.22578 7.50140 0.451095 0.137613 0.062451
7.17766 2.05701 9.83857 0.709907 -1.346609 0.362362
7.29995 3.41417 10.41430 -0.085856 -0.128625 -0.141594
6.33802 4.22192 9.80417 -0.041962 0.459753 0.142820
5.65381 3.43367 8.76693 -0.247851 0.068949 -0.250822
6.13111 5.55566 10.16226 -0.008049 -0.414480 -0.171484
7.00577 6.02699 11.12474 0.111025 0.167556 0.153948
7.98761 5.22767 11.71111 0.006819 -0.512239 -0.132653
8.15961 3.87876 11.39560 0.000240 0.457467 0.176365
8.83891 6.07314 12.56278 0.275021 -0.050558 0.244206
7.20375 7.40958 11.61246 -0.741983 1.137052 -0.172636
9.26256 8.51938 12.55930 -0.205697 0.269052 -0.326640
10.26265 8.45915 0.05530 0.290034 -0.011185 0.291861
11.25941 9.42713 0.08863 -0.241366 0.114471 -0.341377
11.22424 10.48129 12.64256 0.286374 -0.173717 0.369743
10.19276 10.58479 11.72172 -0.300052 0.057136 -0.305112
9.20524 9.60466 11.66455 0.272976 -0.067734 0.287856
12.58183 11.91383 0.42432 -0.043725 0.029454 0.013718
0.44952 12.04466 0.79906 0.044882 0.016637 0.051271
0.76894 12.44022 2.10447 -0.062164 -0.007315 -0.006208
13.20740 12.73727 2.99679 0.058911 -0.027997 -0.097730
11.87454 12.71240 2.56787 -0.053704 -0.018160 -0.048059
11.55464 12.28637 1.29452 0.070525 0.013724 0.021078
12.56066 12.26399 5.29228 -0.801541 -1.330044 -0.411301
12.60803 12.96631 6.57181 0.211366 0.133017 -0.141330
0.19543 0.48253 6.50475 -0.123952 -0.073035 0.070575
0.67283 0.53164 5.08342 0.618453 0.555805 -0.412468
0.61299 1.16772 7.64142 0.161196 0.076110 -0.091145
13.31884 0.96246 8.78940 -0.161092 -0.110259 0.086203
12.15070 0.20079 8.76617 0.132788 0.024336 -0.138831
11.78681 12.82486 7.67311 -0.152563 -0.019130 0.198769
11.45970 0.30576 10.05895 -0.295923 -0.102071 0.122979
0.04843 1.48387 10.20422 -0.031359 0.118881 0.000894
11.92426 1.46665 12.21746 0.034630 0.007238 0.031324
10.57531 1.47953 12.61575 -0.054666 -0.010888 -0.009334
10.20979 1.92109 0.41531 0.077508 0.014172 0.007530
11.18394 2.38379 1.30303 -0.075839 -0.020360 -0.042869
12.52700 2.35200 0.92824 0.076537 -0.010086 -0.045237
12.90009 1.88450 13.14125 -0.024546 0.007350 0.031130
9.78969 3.36708 3.06487 -0.033301 0.033869 -0.165049
8.84013 4.00938 2.25973 0.017123 -0.014313 0.150927
7.77210 4.68765 2.85498 0.017106 -0.010212 -0.237257
7.64292 4.72727 4.23682 0.014371 -0.075758 0.197061
8.58793 4.07118 5.04052 0.018628 -0.017869 -0.152039
9.65003 3.38922 4.45808 -0.012996 0.011266 0.160895
5.41339 5.35642 5.40811 -0.796420 -1.225498 -0.434652
5.13324 6.48520 6.35405 0.209328 0.008902 -0.119942
6.24594 7.33625 6.34303 -0.099495 0.171702 0.199855
7.18436 6.85157 5.31744 0.528371 0.166901 -0.305004
6.39139 8.41431 7.21690 0.195159 -0.144263 -0.256790
5.32545 8.61657 8.07157 -0.245530 0.017010 0.164800
4.16772 7.83527 8.03335 0.075265 -0.169315 -0.183242
4.04348 6.73314 7.18074 -0.165359 0.138482 0.200071
3.16871 8.45624 8.94211 -0.327244 -0.180340 0.022310
5.12170 9.70672 9.04662 0.774923 0.792575 0.346673
3.05957 10.73413 10.01580 0.431261 0.022689 0.124325
1.70410 10.88393 9.74396 -0.555427 0.266398 -0.015471
1.02415 12.05372 10.09718 0.503305 -0.194338 0.014773
1.73768 13.12879 10.63993 -0.506464 0.074193 -0.119113
3.05824 12.93696 11.02543 0.551059 -0.280126 0.083070
3.72566 11.73741 10.74202 -0.438245 0.277846 -0.016425
1.49217 3.62923 10.05640 0.005001 0.035694 0.007359
0.09164 3.05680 10.20854 0.023066 -0.044330 -0.017313
12.56645 3.57503 9.22233 0.117658 0.159134 -0.189298
12.96825 4.28653 8.13881 -0.023757 -0.190138 0.227788
0.90465 4.50996 7.86399 0.059622 0.024379 -0.046886
1.86090 4.16788 8.75735 -0.021052 -0.010926 0.012793
11.07765 5.84011 7.92935 0.011420 -0.060019 0.020731
10.87285 6.95949 7.01088 -0.275703 0.309547 0.259955
11.51538 6.67801 5.80283 0.112360 -0.080906 -0.164384
12.30279 5.44029 5.99216 0.371299 -0.331262 -0.327959
11.39548 7.49644 4.68420 -0.171985 0.207603 0.159827
10.63261 8.64247 4.90290 0.228752 -0.272499 -0.195853
10.11259 8.97172 6.15116 -0.098732 0.078886 0.227858
10.18484 8.14419 7.25828 0.238647 -0.286793 -0.258441
9.33513 10.21361 6.02609 -0.221521 0.275354 0.340300
10.10041 9.61886 3.92327 0.024400 -0.004506 -0.122987
8.61468 11.63353 4.14105 0.192994 0.326992 0.454138
7.82556 11.52234 3.00373 -0.304171 -0.062494 -0.443205
7.02464 12.58854 2.58559 0.251407 0.130716 0.401369
7.03194 0.37172 3.34256 -0.285412 -0.157521 -0.454505
7.86576 0.49609 4.44739 0.310118 0.077678 0.442252
8.66662 12.84437 4.85422 -0.274492 -0.106037 -0.420088
5.58447 1.71977 1.94417 -0.192878 0.134128 -0.040849
4.39186 2.44595 2.04905 0.119710 -0.080549 -0.026165
3.75250 2.85406 0.88306 -0.125677 0.076548 0.035393
4.27677 2.53842 13.09892 0.137530 -0.084684 -0.071362
5.46520 1.80795 13.01727 -0.154759 0.092887 0.023633
6.13513 1.40749 0.70009 0.101654 -0.060933 0.008430
12.05917 6.84843 10.95108 0.249531 0.137961 0.150428
3.39835 8.44918 1.83596 -0.131415 -0.107254 -0.176523
6.18766 2.13603 8.83319 -0.012186 0.144081 0.051767
8.40092 7.40816 12.36343 -0.052721 -0.143990 0.028458
13.38805 12.94950 4.39289 0.009176 0.057601 0.217361
12.28345 1.04739 10.90355 -0.021290 -0.051587 -0.048063
6.71748 5.59939 4.89447 -0.039126 0.213976 0.094569
3.76971 9.61732 9.48151 -0.047308 -0.030997 -0.005046
12.04965 5.00682 7.33586 -0.110397 0.066252 -0.049196
9.30997 10.52460 4.66599 -0.038735 -0.024115 -0.044574
3.78246 11.03476 6.71696 0.104807 0.113809 0.069610
12.16873 4.82712 12.11769 0.509678 1.313488 -0.266693
12.52950 8.95365 10.06402 0.238473 -0.762161 0.675339
3.10018 6.19640 2.44882 -0.206527 0.851464 -0.725927
3.32870 10.46092 0.60215 -0.432922 -1.636031 0.193332
12.25841 11.42169 12.63861 -0.025791 0.004940 -0.057603
7.77177 1.02690 10.18542 -0.645185 1.071884 -0.366320
4.79420 3.80897 7.97449 0.217899 -0.062713 0.207670
9.76270 5.71211 13.28166 -0.240985 0.052805 -0.187686
6.47737 8.39128 11.40004 0.673521 -0.884156 0.193326
10.93745 2.75505 2.61564 0.001281 0.003659 0.055046
11.93894 11.21395 5.04613 0.668903 1.127863 0.292181
1.51000 1.27274 4.57466 -0.503609 -0.455750 0.335753
10.34606 13.24584 10.31076 0.235520 0.102200 -0.085008
2.25445 3.70136 11.02732 0.003691 0.003843 -0.013584
1.23078 1.01385 10.84234 0.140115 -0.110815 0.049782
4.70242 4.39453 5.11380 0.692918 0.959474 0.304040
8.18729 7.41040 4.87266 -0.473278 -0.226741 0.214989
2.02464 8.05616 9.15318 0.285273 0.072597 -0.047995
5.94583 10.55365 9.39268 -0.668277 -0.644748 -0.271936
6.19780 1.43988 3.14699 0.120918 -0.048032 0.122052
10.52296 5.63664 9.00917 0.039215 0.003918 -0.056101
13.06025 4.87722 5.21042 -0.297406 0.215657 0.311677
8.77578 10.83217 6.93761 0.183916 -0.204890 -0.336193
10.24270 9.63735 2.71404 -0.013620 -0.008030 0.104260
1.35063 9.87190 11.91524 0.015980 -0.045108 0.043683
1.04097 5.23344 0.46966 -0.016452 0.057004 -0.044376
5.22941 10.31083 2.41134 0.064121 0.041526 -0.066437
5.38814 11.57031 4.54528 -0.030866 -0.033714 0.013293
2.21629 9.16379 6.18999 -0.069814 -0.031599 0.058587
2.06967 7.89309 4.05811 0.024913 0.021206 -0.017873
6.49875 11.50420 6.69911 -0.038393 -0.019192 -0.007974
7.51917 0.08790 7.70666 0.157485 0.012512 0.027732
3.60695 1.72127 8.49889 0.038291 0.037397 0.026640
2.58052 13.08317 7.49492 -0.136476 -0.018325 -0.001684
5.36833 6.16493 9.68871 -0.062064 0.118813 -0.016396
8.93925 3.28078 11.85826 0.070084 -0.122427 0.022452
10.28819 7.65179 0.78046 -0.036090 0.016906 -0.034312
12.03241 9.38403 0.84782 0.092956 -0.011938 0.101688
10.14508 11.43217 11.03873 0.041617 -0.018831 0.033693
8.40475 9.69202 10.93771 -0.100000 0.017218 -0.099542
1.24709 11.78733 0.10237 0.005753 -0.000461 0.001551
1.81046 12.47355 2.42274 0.026281 0.000791 0.009631
11.07631 13.00243 3.24985 -0.001654 0.003234 0.015171
10.51572 12.21644 0.97736 -0.008916 0.002328 -0.002626
1.47870 1.82880 7.60880 -0.014663 -0.015149 0.017132
10.92184 12.15941 7.70705 0.010098 -0.002027 -0.022289
9.80763 1.10897 11.93817 0.012729 -0.000516 0.004580
9.16291 1.88198 0.71176 -0.023156 -0.007853 0.000448
13.28679 2.66903 1.64439 -0.003271 -0.001540 0.006053
0.48711 1.84764 12.88579 0.003510 -0.001526 0.002760
8.97143 4.04736 1.18326 0.001077 0.005596 -0.041838
7.05459 5.22063 2.22796 0.002938 -0.007563 0.030353
8.49823 4.11901 6.12663 -0.011511 0.002753 0.043622
10.39949 2.88658 5.07247 -0.001536 0.007688 -0.023773
7.26833 9.05997 7.22131 0.001545 0.044627 0.037903
3.14575 6.12066 7.16666 -0.005920 -0.042190 -0.034788
1.12285 10.08816 9.28595 0.039918 -0.033242 -0.009630
13.43099 12.07497 9.93706 -0.169078 0.002440 -0.018860
3.59292 0.33100 11.54237 -0.040082 0.029715 -0.005250
4.76087 11.62248 11.03313 0.149792 -0.038022 0.035491
13.22970 3.35099 11.21689 -0.011016 0.041890 0.071914
11.51059 3.40952 9.42208 -0.051805 -0.020261 0.024079
1.17901 4.98603 6.92172 -0.008066 -0.007559 0.006327
2.91267 4.38271 8.57912 0.029971 0.005098 -0.014394
11.82815 7.25121 3.71819 0.053421 -0.049583 -0.099311
9.73663 8.38400 8.21725 -0.070069 0.060408 0.123530
7.80209 10.58524 2.44484 0.023523 0.020428 0.054040
6.37167 12.47593 1.72829 -0.091284 -0.030350 -0.131274
7.85388 1.43081 5.00744 -0.031972 -0.022507 -0.057385
9.29485 12.93633 5.73121 0.091678 0.022829 0.132922
4.00445 2.69072 3.03819 -0.014172 0.018413 0.017974
2.83000 3.43358 0.96040 0.027546 -0.008626 -0.001484
5.88231 1.53316 12.04983 0.028281 -0.018854 -0.033972
7.07336 0.85854 0.62302 -0.011059 0.009587 -0.002016
11.27620 6.59885 10.34166 -0.061095 -0.048926 -0.043812
3.75956 2.86258 12.19821 -0.017992 0.003413 0.005638
-----------------------------------------------------------------------------------
total drift: -0.059087 -0.034714 0.020357
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.2085357428 eV
energy without entropy= -1428.2511888149 energy(sigma->0) = -1428.22275343
d Force =-0.1610509E+00[-0.444E+00, 0.122E+00] d Energy =-0.1670146E+00 0.596E-02
d Force = 0.9361789E+02[ 0.919E+02, 0.953E+02] d Ewald = 0.9360705E+02 0.108E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.167015 1 .order 0.161051 -0.122071 0.444173
(g-gl).g = 0.122E+00 g.g = 0.122E+00 gl.gl = 0.000E+00
g(Force) = 0.122E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.20527 (harmonic = 0.21558) maximal distance =0.00451649
next E = -1428.388028 (d E = -0.01248)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.1452374E+00 (-0.1608732E+01)
number of electron 692.0000030 magnetization
augmentation part 29.5510733 magnetization
free energy = -0.142835377977E+04 energy without entropy= -0.142839793813E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) :-0.4322815E-01 (-0.5995864E-01)
number of electron 692.0000030 magnetization
augmentation part 29.5552666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9513
0.9513
free energy = -0.142839700792E+04 energy without entropy= -0.142844126544E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.7135615E-02 (-0.1731295E-02)
number of electron 692.0000030 magnetization
augmentation part 29.5592693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
1.0862 1.7728
free energy = -0.142838987231E+04 energy without entropy= -0.142843480200E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.1863186E-02 (-0.1020788E-02)
number of electron 692.0000030 magnetization
augmentation part 29.5625324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4368
2.2350 1.0377 1.0377
free energy = -0.142838800912E+04 energy without entropy= -0.142843364170E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.6784328E-04 (-0.2222625E-03)
number of electron 692.0000030 magnetization
augmentation part 29.5567079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3646
2.3638 1.1516 1.1516 0.7913
free energy = -0.142838807697E+04 energy without entropy= -0.142843432031E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.3567840E-04 (-0.2129422E-04)
number of electron 692.0000030 magnetization
augmentation part 29.5563030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
2.2955 1.2819 1.2819 0.8723 0.8723
free energy = -0.142838804129E+04 energy without entropy= -0.142843434260E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.2530727E-04 (-0.5207914E-05)
number of electron 692.0000030 magnetization
augmentation part 29.5570828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3127
2.4370 1.4547 1.4547 0.9308 0.9308 0.6683
free energy = -0.142838801598E+04 energy without entropy= -0.142843456558E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 692
total energy-change (2. order) : 0.1681159E-04 (-0.1021192E-05)
number of electron 692.0000030 magnetization
augmentation part 29.5571165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3505
2.5864 1.7054 1.5457 0.9899 0.9899 0.9713 0.6648
free energy = -0.142838799917E+04 energy without entropy= -0.142843472073E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) : 0.1370307E-04 (-0.1189935E-05)
number of electron 692.0000030 magnetization
augmentation part 29.5570856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3610
2.5340 2.1413 1.3603 1.3603 0.9258 0.9258 0.9803 0.6606
free energy = -0.142838798547E+04 energy without entropy= -0.142843498819E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 764
total energy-change (2. order) : 0.8811636E-05 (-0.1870426E-05)
number of electron 692.0000030 magnetization
augmentation part 29.5570856 magnetization
free energy = -0.142838797665E+04 energy without entropy= -0.142843525911E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.0996 2 -55.1900 3 -55.2094 4 -57.1248 5 -55.0496
6 -55.2572 7 -55.2712 8 -55.1513 9 -57.1919 10 -57.2176
11 -55.3238 12 -54.4006 13 -54.2805 14 -55.8354 15 -54.3354
16 -54.4498 17 -55.6389 18 -54.2132 19 -54.3124 20 -55.3579
21 -54.3653 22 -54.2055 23 -57.3740 24 -55.4836 25 -55.4787
26 -57.4182 27 -55.3839 28 -55.4901 29 -55.4519 30 -55.3002
31 -57.3464 32 -57.4011 33 -55.2657 34 -54.0651 35 -54.0210
36 -55.3801 37 -53.8191 38 -54.0891 39 -55.5330 40 -54.0981
41 -54.2682 42 -55.2180 43 -54.2275 44 -54.0848 45 -57.2623
46 -55.2908 47 -55.3718 48 -57.2550 49 -55.2360 50 -55.4435
51 -55.2112 52 -55.1588 53 -56.8964 54 -57.4493 55 -55.3256
56 -54.1574 57 -54.2452 58 -55.6517 59 -54.1282 60 -54.2261
61 -55.9378 62 -54.3402 63 -54.5184 64 -55.3643 65 -54.6277
66 -54.4685 67 -57.1718 68 -55.3495 69 -55.3522 70 -57.2406
71 -55.1911 72 -55.2974 73 -55.3393 74 -55.2712 75 -57.2817
76 -57.1376 77 -55.2658 78 -54.1235 79 -54.1781 80 -55.7093
81 -54.0864 82 -54.1433 83 -56.4038 84 -54.9711 85 -54.9782
86 -55.9918 87 -55.1401 88 -54.5780 89 -57.8263 90 -55.5482
91 -55.5533 92 -57.6675 93 -55.3613 94 -55.3871 95 -55.3703
96 -55.3518 97 -57.3004 98 -57.2401 99 -55.3899 100 -54.4871
101 -54.3781 102 -55.8095 103 -54.2546 104 -54.4661 105 -55.4159
106 -53.7401 107 -53.8025 108 -53.6066 109 -53.9373 110 -54.0011
111 -70.2537 112 -70.6032 113 -70.8823 114 -70.8409 115 -70.6631
116 -70.5252 117 -70.5703 118 -70.6746 119 -71.1504 120 -70.7608
121 -77.2516 122 -75.7816 123 -75.7560 124 -75.8799 125 -75.9396
126 -76.8218 127 -76.0439 128 -76.1406 129 -76.0890 130 -76.1048
131 -77.2603 132 -76.0333 133 -75.8808 134 -75.4773 135 -75.7103
136 -77.1637 137 -75.7955 138 -75.9713 139 -75.9674 140 -75.8418
141 -77.0904 142 -76.6560 143 -76.3958 144 -76.0230 145 -75.9358
146 -37.9353 147 -38.0808 148 -37.6004 149 -37.6105 150 -37.7346
151 -37.7413 152 -37.4626 153 -37.4845 154 -37.7268 155 -37.6336
156 -38.3864 157 -38.1875 158 -37.2432 159 -37.3814 160 -36.9169
161 -37.2496 162 -37.2952 163 -37.3822 164 -37.5370 165 -37.3986
166 -38.2547 167 -38.0836 168 -37.2041 169 -37.6772 170 -37.3654
171 -37.3939 172 -37.5834 173 -37.6878 174 -38.0034 175 -37.8337
176 -38.1492 177 -38.2373 178 -37.2447 179 -37.6604 180 -37.3497
181 -37.1814 182 -37.8318 183 -38.0726 184 -38.1468 185 -37.7063
186 -38.3002 187 -38.3403 188 -37.6730 189 -37.7190 190 -37.5716
191 -37.7897 192 -36.8407 193 -37.0012 194 -37.3036 195 -37.5395
196 -39.8432 197 -36.7798
E-fermi : -0.3415 XC(G=0): -7.3883 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9551 2.00000
2 -22.6829 2.00000
3 -22.6764 2.00000
4 -22.5988 2.00000
5 -22.5896 2.00000
6 -22.5446 2.00000
7 -22.5431 2.00000
8 -22.5018 2.00000
9 -22.4177 2.00000
10 -22.4034 2.00000
11 -22.3686 2.00000
12 -22.3659 2.00000
13 -22.3229 2.00000
14 -22.2680 2.00000
15 -22.1929 2.00000
16 -22.0493 2.00000
17 -22.0348 2.00000
18 -21.9312 2.00000
19 -21.8702 2.00000
20 -21.8347 2.00000
21 -21.8313 2.00000
22 -21.8041 2.00000
23 -21.7565 2.00000
24 -21.6832 2.00000
25 -21.4486 2.00000
26 -20.2614 2.00000
27 -19.9498 2.00000
28 -19.8851 2.00000
29 -19.8632 2.00000
30 -19.7458 2.00000
31 -19.7230 2.00000
32 -19.7075 2.00000
33 -19.6863 2.00000
34 -19.6473 2.00000
35 -19.3752 2.00000
36 -18.1541 2.00000
37 -18.1033 2.00000
38 -17.9483 2.00000
39 -17.9257 2.00000
40 -17.7529 2.00000
41 -17.2640 2.00000
42 -17.1212 2.00000
43 -17.0986 2.00000
44 -16.9533 2.00000
45 -16.8862 2.00000
46 -16.8250 2.00000
47 -16.7506 2.00000
48 -16.6637 2.00000
49 -16.5684 2.00000
50 -16.3693 2.00000
51 -16.0004 2.00000
52 -15.9421 2.00000
53 -15.8452 2.00000
54 -15.7269 2.00000
55 -15.6228 2.00000
56 -15.3364 2.00000
57 -15.2634 2.00000
58 -15.2399 2.00000
59 -15.0498 2.00000
60 -14.9770 2.00000
61 -14.9565 2.00000
62 -14.7570 2.00000
63 -14.7294 2.00000
64 -14.7021 2.00000
65 -14.3999 2.00000
66 -14.3120 2.00000
67 -14.2622 2.00000
68 -14.2041 2.00000
69 -14.1762 2.00000
70 -14.1484 2.00000
71 -14.0662 2.00000
72 -13.9882 2.00000
73 -13.9552 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3799.96164 53.86082 -2997.76081 -199.23646 2258.33706 1124.08279
Hartree 6000.71560 9650.41667 6500.54888 -321.42539 1148.49182 208.06582
E(xc) -2774.20132 -2776.34829 -2773.88848 0.99394 5.79452 4.89323
Local -10836.67121-18436.91022-12197.65913 547.52901 -3334.66729 -1251.82552
n-local -1262.22735 -1261.89155 -1259.94100 -8.11697 -0.27218 -5.21579
augment 136.84605 139.28008 140.60889 -0.36838 2.30216 0.26236
Kinetic 11616.31032 11725.56561 11669.59456 -17.55934 -79.72190 -75.17313
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.3720002 -1.2093398 -13.6795562 1.8164167 0.2641896 5.0897657
in kB -9.4673936 -0.7966390 -9.0112538 1.1965441 0.1740319 3.3528260
external PRESSURE = -6.4250955 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.327E+02 -.249E+02 0.332E+02 -.330E+02 0.296E+02 -.370E+02 0.291E+00 -.472E+01 0.374E+01 0.166E-05 0.174E-04 0.718E-03
0.406E+02 -.273E+02 0.347E+02 -.451E+02 0.279E+02 -.387E+02 0.440E+01 -.590E+00 0.393E+01 0.893E-03 0.123E-03 0.691E-03
-.562E+02 0.197E+01 0.156E+02 0.606E+02 -.334E+01 -.193E+02 -.434E+01 0.137E+01 0.370E+01 -.119E-02 0.816E-03 0.960E-03
-.711E+02 -.902E+01 -.119E+02 0.767E+02 0.921E+01 0.136E+02 -.561E+01 -.191E+00 -.167E+01 -.103E-02 0.111E-02 -.355E-03
0.452E+02 -.283E+02 -.234E+02 -.495E+02 0.298E+02 0.270E+02 0.432E+01 -.154E+01 -.358E+01 0.818E-04 0.142E-03 -.524E-03
0.752E+02 -.202E+01 0.938E+01 -.808E+02 0.164E+01 -.110E+02 0.560E+01 0.383E+00 0.167E+01 0.109E-03 0.267E-03 0.767E-04
-.521E+02 -.365E+02 0.303E+02 0.569E+02 0.401E+02 -.305E+02 -.471E+01 -.362E+01 0.265E+00 -.787E-03 0.340E-03 -.532E-03
0.483E+02 0.326E+02 -.615E+01 -.530E+02 -.362E+02 0.638E+01 0.471E+01 0.362E+01 -.233E+00 -.977E-04 0.136E-03 -.198E-03
0.657E+02 0.176E+02 0.126E+02 -.699E+02 -.198E+02 -.163E+02 0.418E+01 0.216E+01 0.376E+01 0.197E-03 -.192E-03 0.802E-03
0.655E+02 0.124E+02 -.860E+01 -.711E+02 -.127E+02 0.102E+02 0.557E+01 0.234E+00 -.156E+01 0.110E-03 -.323E-03 0.206E-03
-.623E+02 -.322E+02 -.495E+02 0.663E+02 0.339E+02 0.534E+02 -.404E+01 -.167E+01 -.384E+01 -.250E-03 -.567E-03 0.902E-04
-.711E+02 -.840E+01 -.317E+02 0.768E+02 0.817E+01 0.303E+02 -.576E+01 0.229E+00 0.134E+01 -.497E-03 0.263E-04 0.932E-03
0.116E+02 -.722E+01 0.421E+02 -.109E+02 0.753E+01 -.480E+02 -.764E+00 -.307E+00 0.589E+01 0.506E-04 -.590E-03 0.132E-03
0.484E+02 -.339E+02 0.472E+02 -.523E+02 0.367E+02 -.506E+02 0.385E+01 -.282E+01 0.333E+01 0.415E-03 -.816E-03 -.226E-03
-.171E+01 0.146E+02 -.594E+02 0.124E+01 -.144E+02 0.651E+02 0.465E+00 -.230E+00 -.569E+01 0.437E-03 -.240E-03 -.500E-03
-.374E+02 0.287E+02 -.383E+02 0.414E+02 -.314E+02 0.415E+02 -.399E+01 0.266E+01 -.321E+01 0.115E-03 -.227E-03 -.560E-03
-.404E+02 -.250E+02 -.977E+01 0.452E+02 0.287E+02 0.988E+01 -.476E+01 -.360E+01 -.844E-01 0.128E-02 0.572E-05 0.279E-04
0.557E+02 0.319E+02 0.185E+02 -.606E+02 -.354E+02 -.186E+02 0.489E+01 0.338E+01 0.971E-01 -.305E-03 -.990E-03 -.111E-03
0.415E+02 0.310E+02 0.389E+02 -.448E+02 -.355E+02 -.414E+02 0.327E+01 0.446E+01 0.246E+01 -.107E-02 -.131E-03 0.412E-04
0.477E+02 0.298E+02 0.114E+02 -.537E+02 -.298E+02 -.122E+02 0.591E+01 0.442E-01 0.836E+00 -.155E-02 0.496E-03 0.281E-03
-.457E+02 -.331E+02 -.478E+02 0.486E+02 0.374E+02 0.507E+02 -.285E+01 -.428E+01 -.282E+01 0.295E-03 0.118E-02 0.128E-02
-.680E+02 -.695E+01 -.525E+02 0.738E+02 0.627E+01 0.541E+02 -.578E+01 0.657E+00 -.155E+01 0.102E-02 0.356E-03 0.919E-03
0.638E+01 -.259E+02 -.575E+02 -.810E+01 0.276E+02 0.627E+02 0.172E+01 -.164E+01 -.519E+01 -.319E-03 -.455E-03 0.516E-03
0.735E+02 0.116E+02 0.928E-01 -.792E+02 -.124E+02 0.104E+01 0.574E+01 0.799E+00 -.112E+01 -.160E-03 -.204E-03 0.693E-04
-.338E+02 -.270E+02 0.654E+02 0.354E+02 0.295E+02 -.706E+02 -.154E+01 -.248E+01 0.516E+01 -.509E-03 -.610E-03 -.324E-03
-.413E+02 -.185E+02 0.138E+02 0.470E+02 0.196E+02 -.148E+02 -.577E+01 -.111E+01 0.981E+00 -.233E-03 -.330E-03 0.448E-04
-.410E+02 0.216E+02 0.636E+02 0.434E+02 -.230E+02 -.689E+02 -.234E+01 0.134E+01 0.526E+01 -.494E-03 -.748E-04 -.960E-04
0.243E+02 -.179E+02 -.572E+02 -.268E+02 0.193E+02 0.624E+02 0.242E+01 -.137E+01 -.524E+01 0.234E-03 0.118E-03 0.583E-04
0.229E+02 0.499E+02 0.552E+02 -.230E+02 -.551E+02 -.582E+02 0.539E-01 0.506E+01 0.304E+01 0.105E-02 0.738E-03 -.316E-03
0.381E+02 0.217E+02 0.615E+02 -.416E+02 -.223E+02 -.661E+02 0.354E+01 0.622E+00 0.465E+01 0.835E-03 0.105E-02 -.182E-03
0.326E-01 -.462E+02 -.374E+02 -.158E+00 0.514E+02 0.404E+02 0.105E+00 -.509E+01 -.299E+01 0.405E-03 0.643E-05 -.105E-02
-.277E+02 -.342E+02 -.468E+02 0.311E+02 0.347E+02 0.516E+02 -.335E+01 -.493E+00 -.479E+01 0.472E-03 0.796E-04 -.733E-03
0.381E+02 -.158E+02 -.445E+02 -.402E+02 0.172E+02 0.499E+02 0.210E+01 -.135E+01 -.535E+01 0.109E-03 -.468E-03 -.781E-03
0.441E+02 -.290E+02 -.180E+02 -.489E+02 0.321E+02 0.184E+02 0.486E+01 -.308E+01 -.431E+00 0.251E-03 -.927E-03 0.212E-03
-.144E+02 0.259E+02 0.247E+02 0.167E+02 -.274E+02 -.298E+02 -.222E+01 0.150E+01 0.508E+01 0.300E-03 0.394E-03 0.125E-02
-.399E+02 0.357E+02 0.209E+02 0.448E+02 -.386E+02 -.214E+02 -.496E+01 0.292E+01 0.471E+00 0.162E-03 0.293E-03 0.388E-03
0.564E+02 0.231E+01 0.317E+02 -.621E+02 -.417E+01 -.360E+02 0.561E+01 0.183E+01 0.432E+01 -.623E-03 -.599E-04 -.559E-04
0.925E+01 -.182E+02 0.176E+02 -.122E+02 0.201E+02 -.225E+02 0.290E+01 -.183E+01 0.486E+01 0.305E-03 -.375E-04 0.108E-02
-----------------------------------------------------------------------------------------------
0.812E+01 0.506E+01 0.603E+02 -.982E-12 0.441E-12 0.281E-12 -.815E+01 -.510E+01 -.603E+02 -.166E-01 0.162E-01 0.417E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60181 5.96313 11.86726 -0.088305 -0.261683 0.070409
0.29670 6.65442 12.46555 -0.021522 -0.018747 -0.017247
0.38437 7.92481 11.88639 0.009225 0.016470 -0.003981
12.77550 8.03939 10.85754 -0.014807 0.174635 -0.108553
1.30815 8.86219 12.32515 0.020154 0.089121 -0.032607
2.11947 8.44831 13.37236 0.030850 -0.000780 0.010373
2.04565 7.16842 0.46153 -0.002117 -0.034859 -0.004834
1.13705 6.22223 0.01274 -0.020988 -0.102649 0.026613
2.89719 7.13707 1.67565 0.012008 -0.203893 0.107974
3.01436 9.26971 0.74397 0.084140 0.303719 -0.036158
3.65915 9.02028 3.10988 0.008893 0.010109 -0.013059
4.59379 10.04111 3.25124 0.005100 0.010941 0.007322
4.67738 10.74899 4.44970 0.042159 0.046469 0.000691
3.82386 10.41623 5.49780 -0.012727 -0.020487 0.006311
2.89412 9.38007 5.36440 -0.011192 -0.018383 -0.019722
2.81318 8.68385 4.17432 -0.044555 -0.045136 -0.009194
4.46640 12.20839 7.01628 -0.023722 -0.010358 -0.002721
5.85271 12.30937 7.04673 0.041149 -0.033237 -0.028333
6.43644 0.03139 7.62009 -0.003319 -0.016613 -0.010520
5.62469 1.03377 8.14644 0.030627 -0.010243 0.009118
4.23345 0.94003 8.07141 -0.030626 0.038021 0.020436
3.65705 13.22587 7.50196 0.016706 0.027904 0.003498
7.18074 2.05289 9.84106 0.097132 -0.210074 0.032247
7.29931 3.41420 10.41424 -0.005320 -0.027888 -0.028456
6.33812 4.22330 9.80547 -0.011014 0.065880 0.001817
5.65301 3.43191 8.76566 -0.035413 0.053796 -0.024216
6.13228 5.54889 10.16035 -0.025505 0.053976 0.004157
7.00652 6.02733 11.12528 0.006419 0.027072 0.019248
7.98763 5.22591 11.70931 0.000984 -0.072004 0.008847
8.15889 3.88628 11.39729 0.014401 -0.059029 0.001935
8.84050 6.07447 12.56283 0.024093 -0.036437 0.049852
7.20000 7.41230 11.61105 -0.080771 0.190380 -0.006485
9.26164 8.52025 12.55570 -0.020888 0.040440 0.007709
10.26548 8.46069 0.05615 -0.001683 -0.034149 0.041040
11.25734 9.42841 0.08583 -0.006152 -0.001764 -0.013543
11.22523 10.47892 12.64617 0.036922 0.011080 0.001527
10.18952 10.58318 11.72070 0.007857 0.045428 -0.039075
9.20745 9.60302 11.66743 0.010725 0.016835 0.000656
12.58103 11.91320 0.42454 0.008066 0.020140 0.001149
0.44957 12.04481 0.79942 0.004710 -0.001038 0.001870
0.76828 12.44025 2.10391 -0.000554 -0.002252 0.012620
13.20807 12.73730 2.99626 -0.002139 -0.007034 -0.012743
11.87410 12.71214 2.56685 -0.000349 0.002357 0.012048
11.55490 12.28626 1.29438 0.010522 0.005506 0.005648
12.55810 12.25811 5.29094 -0.121496 -0.170141 -0.064024
12.61012 12.96708 6.57105 -0.000790 0.011788 -0.012115
0.19359 0.48061 6.50539 0.011722 0.023700 0.001357
0.67443 0.53272 5.08096 0.096385 0.095694 -0.038334
0.61242 1.16759 7.63991 0.044972 0.017762 0.013353
13.31647 0.96213 8.78929 0.016554 -0.015128 0.019395
12.15231 0.20112 8.76528 -0.005269 -0.001456 -0.009973
11.78700 12.82582 7.67548 -0.035017 -0.023662 -0.008446
11.45894 0.30566 10.05998 -0.043609 -0.019197 0.005031
0.04752 1.48536 10.20339 0.001000 -0.004213 0.015585
11.92439 1.46680 12.21780 0.002871 0.000311 0.004942
10.57506 1.47958 12.61596 -0.003875 -0.003513 -0.008177
10.21052 1.92120 0.41533 0.001866 0.000842 0.003080
11.18294 2.38344 1.30274 0.005754 0.003112 -0.005755
12.52733 2.35163 0.92742 0.007492 0.006425 0.008187
12.89980 1.88471 13.14155 -0.000308 -0.004130 -0.001960
9.78853 3.36782 3.06389 0.018614 -0.008523 -0.015278
8.84041 4.00918 2.26087 -0.002558 0.001773 0.007870
7.77310 4.68711 2.85348 -0.016687 0.009787 -0.017061
7.64374 4.72842 4.23915 -0.012667 -0.041018 -0.009322
8.58804 4.07124 5.03922 0.001063 -0.004454 -0.004291
9.64925 3.38955 4.45918 0.012958 -0.004140 0.010161
5.41048 5.35230 5.40643 -0.111743 -0.183704 -0.061177
5.13467 6.48617 6.35422 0.012608 -0.017558 -0.027072
6.24504 7.33577 6.34423 -0.002358 0.046496 0.017783
7.18679 6.85006 5.31567 0.063261 0.064508 -0.030079
6.39214 8.41070 7.21326 0.024443 0.043823 0.022574
5.32366 8.61646 8.07202 -0.014448 0.005903 0.025074
4.16885 7.83534 8.03312 -0.008764 -0.036292 -0.032941
4.04296 6.73690 7.18437 -0.021775 -0.048973 -0.034117
3.16747 8.45687 8.94238 -0.045729 -0.055914 -0.003762
5.12498 9.70950 9.04749 0.105937 0.113533 0.056868
3.06219 10.73565 10.01683 0.038229 -0.030991 0.002078
1.70007 10.88824 9.74529 -0.038019 -0.030415 -0.029723
1.02854 12.05286 10.09717 0.011179 -0.028403 0.000348
1.73414 13.12753 10.63789 -0.035145 0.051581 0.019912
3.06218 12.93270 11.02470 0.037793 0.026157 0.032669
3.72186 11.74004 10.74139 -0.011080 0.009408 0.013080
1.49187 3.62834 10.05645 0.006637 0.026054 0.000386
0.09213 3.05345 10.20757 -0.004580 0.059413 0.015944
12.56723 3.57599 9.21956 0.007372 0.012610 0.018076
12.96660 4.28635 8.14020 0.028647 -0.035216 0.018059
0.90453 4.50977 7.86402 0.014314 0.008710 -0.010169
1.86008 4.16776 8.75768 0.012823 0.000026 -0.004280
11.07764 5.84191 7.92914 0.002727 -0.049754 0.007925
10.87110 6.96174 7.01303 -0.021370 0.018050 0.008900
11.51608 6.67803 5.80181 0.008273 -0.017669 -0.011953
12.30390 5.44031 5.99011 0.054341 -0.069911 -0.027101
11.39296 7.49896 4.68627 0.015904 -0.008230 -0.009839
10.63363 8.64093 4.90208 0.025326 -0.024393 -0.022921
10.11133 8.97127 6.15315 0.006039 0.025519 0.005653
10.18770 8.14035 7.25586 -0.009749 0.018543 -0.002898
9.33511 10.21318 6.02828 -0.044736 0.066028 0.022105
10.10085 9.61890 3.92308 -0.003659 -0.000558 -0.021942
8.61615 11.63654 4.14505 0.007853 0.007318 0.009830
7.82279 11.52476 3.00143 -0.003975 -0.063411 -0.040050
7.02645 12.59003 2.58919 0.014078 -0.002294 0.009300
7.03035 0.36832 3.33920 -0.025143 0.038276 -0.023421
7.86885 0.49357 4.44978 -0.002199 0.067624 0.038746
8.66447 12.84231 4.85060 -0.010319 0.019331 -0.011708
5.58300 1.72077 1.94383 -0.010486 0.007521 -0.003492
4.39342 2.44507 2.04890 -0.006408 0.000039 -0.003064
3.75254 2.85403 0.88324 -0.026266 0.016128 0.001987
4.27825 2.53755 13.09840 -0.001816 0.000349 -0.004064
5.46365 1.80882 13.01769 -0.002486 0.002438 -0.003971
6.13497 1.40753 0.70029 0.024230 -0.013170 -0.000331
12.06100 6.84997 10.95116 0.014935 -0.002404 0.029702
3.39809 8.44857 1.83585 -0.020164 -0.007101 -0.029968
6.18667 2.13784 8.83309 0.016438 -0.010569 0.010360
8.40211 7.40590 12.36201 -0.038810 0.014958 0.033272
13.38871 12.95023 4.39438 -0.011903 -0.002911 0.017467
12.28288 1.04794 10.90329 0.010966 -0.023823 -0.009039
6.71948 5.60267 4.89610 -0.051672 -0.021862 -0.011543
3.76834 9.61832 9.48131 0.014621 -0.019897 0.006578
12.04743 5.01066 7.33592 0.023581 -0.066435 -0.010685
9.31055 10.52476 4.66615 -0.019237 -0.009934 -0.009790
3.78358 11.03902 6.71793 -0.001651 -0.064447 -0.011800
12.17420 4.84184 12.11402 0.002511 -0.004588 0.014979
12.53060 8.94430 10.07115 0.029800 0.024979 0.000719
3.09935 6.20657 2.44200 -0.028704 -0.019324 -0.020367
3.32419 10.44343 0.60445 -0.006455 -0.017305 -0.002943
12.25588 11.41877 12.63999 0.047905 0.062341 -0.043672
7.76640 1.03905 10.18249 -0.033475 -0.011437 -0.021541
4.79618 3.80661 7.97593 0.005147 0.034610 0.013776
9.76050 5.71451 13.28037 -0.004408 -0.038887 -0.012692
6.48344 8.38025 11.40128 0.021160 0.034637 0.015388
10.93620 2.75565 2.61570 0.025231 -0.011609 0.014043
11.94580 11.22552 5.04890 0.006693 0.010537 0.008275
1.50435 1.26766 4.57667 0.010719 0.008507 0.029586
10.34922 13.24686 10.31113 -0.017648 0.000070 -0.025509
2.25386 3.70127 11.02699 0.013421 0.002631 0.004314
1.23292 1.00838 10.84098 -0.007420 0.078348 0.037499
4.70892 4.40433 5.11748 0.019113 0.010601 -0.008765
8.18308 7.40655 4.87337 -0.014307 0.031495 0.031688
2.02723 8.05845 9.15331 0.010490 -0.029961 -0.012791
5.94063 10.54666 9.38941 -0.040558 0.002182 0.007863
6.20039 1.43491 3.14705 -0.027349 0.093769 0.026895
10.52346 5.63706 9.00796 -0.002708 -0.008046 0.014889
13.05727 4.88040 5.21266 0.000030 -0.020549 0.019353
8.77845 10.82874 6.93454 -0.018243 0.028484 -0.004335
10.24228 9.63745 2.71498 0.006200 -0.003960 0.001417
1.34993 9.86612 11.91721 0.017180 0.109653 -0.030726
1.04188 5.23941 0.46717 -0.022098 -0.111452 0.042131
5.22899 10.31049 2.41142 0.021677 0.015893 -0.014247
5.38543 11.56743 4.54456 0.049651 0.052546 0.016709
2.21668 9.16406 6.18986 -0.022443 -0.012037 0.013956
2.07242 7.89590 4.05880 -0.051492 -0.053045 -0.017671
6.49732 11.50759 6.70065 0.022534 -0.073771 -0.033394
7.51921 0.08774 7.70629 0.030501 0.005628 0.012864
3.60831 1.71815 8.49701 -0.020265 0.072255 0.043945
2.58064 13.08341 7.49494 -0.030062 -0.007828 -0.001060
5.36930 6.16276 9.68905 -0.032721 0.069110 -0.010271
8.93815 3.28267 11.85782 0.037447 -0.064905 0.014027
10.28882 7.65463 0.77820 -0.020471 -0.055363 0.039933
12.03256 9.38408 0.84804 0.015631 -0.003102 0.016478
10.14433 11.42889 11.04120 0.023985 0.064180 -0.043900
8.40455 9.69205 10.93810 -0.016215 0.002744 -0.028297
1.24677 11.78741 0.10264 0.007648 -0.001401 -0.005473
1.81028 12.47354 2.42271 0.009372 0.000969 0.002647
11.07640 13.00226 3.24965 -0.002606 0.004345 0.007593
10.51546 12.21642 0.97740 0.003400 0.000735 -0.001341
1.47637 1.82716 7.60860 0.045271 0.031201 0.007325
10.92366 12.16097 7.70725 -0.035797 -0.032759 -0.008664
9.80825 1.10947 11.93877 -0.010383 -0.010498 -0.011418
9.16322 1.88225 0.71195 -0.011620 -0.007416 -0.003765
13.28620 2.66880 1.64359 0.011809 0.004229 0.018011
0.48660 1.84775 12.88589 0.011644 -0.002587 -0.000782
8.97142 4.04728 1.18320 0.000304 0.002282 -0.007251
7.05589 5.21973 2.22857 -0.026365 0.016833 -0.006612
8.49848 4.11893 6.12660 -0.007380 0.002027 0.009762
10.39819 2.88732 5.07203 0.026704 -0.014078 0.004082
7.26665 9.05798 7.22069 0.035667 0.050340 0.020626
3.14762 6.12238 7.16723 -0.039822 -0.044590 -0.018968
1.12395 10.09147 9.28757 -0.014723 -0.075104 -0.035270
13.43116 12.07489 9.93702 -0.037186 0.002143 -0.002522
3.59189 0.32731 11.54058 0.013001 0.082162 0.036560
4.76073 11.62297 11.03311 0.032739 -0.017695 0.007543
13.22934 3.35013 11.21664 0.004954 0.025648 0.020513
11.51046 3.40975 9.42182 -0.007697 -0.009195 0.010518
1.17894 4.98556 6.92289 -0.000334 0.007904 -0.022998
2.91259 4.38277 8.57947 0.007661 -0.000363 -0.010094
11.82795 7.25182 3.71873 0.014871 -0.023066 -0.031694
9.73702 8.38352 8.21678 -0.022214 0.022398 0.034993
7.80184 10.59027 2.44693 0.010465 -0.100022 -0.032509
6.37141 12.47623 1.72809 -0.012524 -0.011919 -0.022910
7.85453 1.42543 5.00515 -0.019722 0.106917 0.035214
9.29479 12.93615 5.73105 0.020004 0.008174 0.030197
4.00471 2.69033 3.03776 -0.008308 0.011860 0.012668
2.83168 3.43213 0.96016 -0.029633 0.028078 0.004696
5.88203 1.53342 12.04992 0.011854 -0.009369 -0.009542
7.07184 0.85935 0.62320 0.029586 -0.015178 -0.003952
11.27670 6.59946 10.34197 -0.023482 -0.022998 -0.015738
3.76045 2.86239 12.19873 -0.022155 0.004697 -0.009661
-----------------------------------------------------------------------------------
total drift: -0.043537 -0.023227 0.024808
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.3879766539 eV
energy without entropy= -1428.4352591062 energy(sigma->0) = -1428.40373747
d Force = 0.1765922E+00[ 0.188E-03, 0.353E+00] d Energy = 0.1794409E+00-0.285E-02
d Force =-0.7412225E+02[-0.752E+02,-0.731E+02] d Ewald =-0.7411685E+02-0.540E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.5450559E-02 (-0.4711046E+00)
number of electron 692.0000031 magnetization
augmentation part 29.5342434 magnetization
free energy = -0.142839343603E+04 energy without entropy= -0.142844140230E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.1004738E-01 (-0.1400032E-01)
number of electron 692.0000031 magnetization
augmentation part 29.5439111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7873
0.7873
free energy = -0.142840348341E+04 energy without entropy= -0.142845237986E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.1739623E-02 (-0.4837187E-03)
number of electron 692.0000031 magnetization
augmentation part 29.5334539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2304
0.8904 1.5705
free energy = -0.142840174379E+04 energy without entropy= -0.142845039668E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) : 0.1642751E-03 (-0.4418622E-03)
number of electron 692.0000031 magnetization
augmentation part 29.5311558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
2.1591 0.8579 0.8579
free energy = -0.142840157951E+04 energy without entropy= -0.142845044437E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) : 0.2053571E-04 (-0.5263760E-04)
number of electron 692.0000031 magnetization
augmentation part 29.5332698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
2.3826 0.9228 0.9228 0.7652
free energy = -0.142840155898E+04 energy without entropy= -0.142845038592E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.8835341E-05 (-0.1482989E-04)
number of electron 692.0000031 magnetization
augmentation part 29.5339794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2094
2.4067 1.0261 1.0261 0.7940 0.7940
free energy = -0.142840155014E+04 energy without entropy= -0.142845064851E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 756
total energy-change (2. order) : 0.8646370E-05 (-0.2125461E-05)
number of electron 692.0000031 magnetization
augmentation part 29.5339794 magnetization
free energy = -0.142840154149E+04 energy without entropy= -0.142845068527E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1002 2 -55.1869 3 -55.2094 4 -57.1273 5 -55.0446
6 -55.2525 7 -55.2678 8 -55.1493 9 -57.1926 10 -57.2174
11 -55.2908 12 -54.3794 13 -54.2603 14 -55.8119 15 -54.3115
16 -54.4287 17 -55.6312 18 -54.2153 19 -54.3116 20 -55.3508
21 -54.3659 22 -54.2069 23 -57.3767 24 -55.4832 25 -55.4809
26 -57.4221 27 -55.3841 28 -55.4898 29 -55.4552 30 -55.3019
31 -57.3551 32 -57.4053 33 -55.2700 34 -54.0737 35 -54.0321
36 -55.3858 37 -53.8296 38 -54.0973 39 -55.5316 40 -54.0989
41 -54.2675 42 -55.2157 43 -54.2279 44 -54.0881 45 -57.2696
46 -55.2926 47 -55.3739 48 -57.2654 49 -55.2381 50 -55.4433
51 -55.2127 52 -55.1590 53 -56.9005 54 -57.4464 55 -55.3295
56 -54.1641 57 -54.2518 58 -55.6559 59 -54.1334 60 -54.2299
61 -55.9381 62 -54.3416 63 -54.5169 64 -55.3575 65 -54.6260
66 -54.4698 67 -57.1698 68 -55.3441 69 -55.3501 70 -57.2446
71 -55.1875 72 -55.2911 73 -55.3355 74 -55.2665 75 -57.2800
76 -57.1382 77 -55.2633 78 -54.1258 79 -54.1849 80 -55.7092
81 -54.0936 82 -54.1456 83 -56.3983 84 -54.9642 85 -54.9730
86 -55.9868 87 -55.1391 88 -54.5757 89 -57.8272 90 -55.5512
91 -55.5550 92 -57.6685 93 -55.3632 94 -55.3889 95 -55.3717
96 -55.3552 97 -57.3076 98 -57.2473 99 -55.4011 100 -54.5007
101 -54.3923 102 -55.8174 103 -54.2710 104 -54.4793 105 -55.4174
106 -53.7412 107 -53.8060 108 -53.6104 109 -53.9419 110 -54.0064
111 -70.2026 112 -70.5529 113 -70.8594 114 -70.8286 115 -70.6438
116 -70.5237 117 -70.5390 118 -70.6549 119 -71.1451 120 -70.7698
121 -77.2306 122 -75.8085 123 -75.7810 124 -75.9066 125 -75.9701
126 -76.8193 127 -76.0647 128 -76.1556 129 -76.1065 130 -76.1187
131 -77.2646 132 -76.0557 133 -75.9064 134 -75.4854 135 -75.7040
136 -77.1661 137 -75.8109 138 -75.9927 139 -75.9745 140 -75.8598
141 -77.0957 142 -76.6583 143 -76.4005 144 -76.0306 145 -75.9450
146 -37.9124 147 -38.0610 148 -37.5824 149 -37.5802 150 -37.7116
151 -37.7121 152 -37.4478 153 -37.4854 154 -37.7133 155 -37.6218
156 -38.3886 157 -38.1918 158 -37.2388 159 -37.3825 160 -36.9064
161 -37.2564 162 -37.2942 163 -37.3821 164 -37.5418 165 -37.3984
166 -38.2454 167 -38.0807 168 -37.2053 169 -37.6795 170 -37.3669
171 -37.3909 172 -37.5811 173 -37.6826 174 -38.0009 175 -37.8246
176 -38.1437 177 -38.2306 178 -37.2312 179 -37.6535 180 -37.3321
181 -37.1778 182 -37.8367 183 -38.0719 184 -38.1437 185 -37.7091
186 -38.3045 187 -38.3424 188 -37.6608 189 -37.7209 190 -37.5538
191 -37.7944 192 -36.8375 193 -36.9954 194 -37.3057 195 -37.5365
196 -39.7788 197 -36.7732
E-fermi : -0.3444 XC(G=0): -7.3914 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9471 2.00000
2 -22.6783 2.00000
3 -22.6622 2.00000
4 -22.6009 2.00000
5 -22.5923 2.00000
6 -22.5446 2.00000
7 -22.5370 2.00000
8 -22.5062 2.00000
9 -22.4237 2.00000
10 -22.4069 2.00000
11 -22.3707 2.00000
12 -22.3670 2.00000
13 -22.3285 2.00000
14 -22.2479 2.00000
15 -22.1891 2.00000
16 -22.0789 2.00000
17 -22.0522 2.00000
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22 -21.8396 2.00000
23 -21.7571 2.00000
24 -21.7185 2.00000
25 -21.4383 2.00000
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27 -19.9336 2.00000
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29 -19.8686 2.00000
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343 -0.6664 2.04522
344 -0.5945 2.07072
345 -0.5017 1.97292
346 -0.4813 1.90855
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348 0.6295 -0.00000
349 0.8298 -0.00000
350 0.8895 -0.00000
351 1.0710 -0.00000
352 1.2035 -0.00000
353 1.6582 -0.00000
354 1.6786 -0.00000
355 1.8289 -0.00000
356 1.8514 -0.00000
357 1.8939 -0.00000
358 1.9600 -0.00000
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360 2.1645 -0.00000
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364 3.0683 -0.00000
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380 3.8402 -0.00000
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385 4.4561 -0.00000
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398 5.0437 0.00000
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400 5.0904 0.00000
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403 5.1691 0.00000
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444 7.2227 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.005 0.007 0.011
13.485 17.929 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.004 8.418 -0.008 0.005
-0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.004 0.002 -4.287 0.005 -0.004 8.392
0.005 0.006 8.418 -0.008 0.005 -18.604 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.571 0.011
0.011 0.015 0.005 -0.004 8.392 -0.004 0.011 -18.563
total augmentation occupancy for first ion, spin component: 1
9.145 -4.369 -0.463 -0.021 -0.316 -0.107 -0.002 -0.070
-4.369 2.238 0.292 0.046 0.242 0.068 0.002 0.046
-0.463 0.292 1.887 -0.200 0.251 0.204 -0.039 0.036
-0.021 0.046 -0.200 1.398 0.206 -0.039 0.119 0.027
-0.316 0.242 0.251 0.206 1.532 0.035 0.027 0.131
-0.107 0.068 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.002 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.036 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3803.52609 19.21003 -3006.56022 -198.67977 2243.50606 1114.54006
Hartree 5991.85166 9628.56253 6488.45001 -320.47988 1141.82579 202.44280
E(xc) -2773.34945 -2775.53184 -2773.04653 0.99631 5.76633 4.88290
Local -10823.82145-18383.25230-12176.39035 546.02913 -3314.51221 -1237.18087
n-local -1260.95403 -1260.23566 -1258.81649 -8.03200 -0.23873 -5.22945
augment 136.94829 139.36699 140.69886 -0.38366 2.29882 0.25375
Kinetic 11611.11695 11718.42688 11665.63393 -18.13703 -78.72723 -74.74346
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.9165748 -8.6358245 -15.2132469 1.3130845 -0.0811651 4.9657351
in kB -11.1436035 -5.6887523 -10.0215554 0.8649797 -0.0534666 3.2711222
external PRESSURE = -8.9513037 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.484E+02 -.152E+02 -.764E+02 0.520E+02 0.165E+02 0.786E+02 -.356E+01 -.113E+01 -.227E+01 -.400E-02 -.728E-02 0.282E-02
-.557E+02 0.689E+02 -.961E+02 0.562E+02 -.695E+02 0.966E+02 -.521E+00 0.664E+00 -.586E+00 -.324E-02 -.639E-02 0.192E-02
-.521E+02 -.250E+02 -.189E+02 0.527E+02 0.260E+02 0.188E+02 -.601E+00 -.107E+01 0.244E+00 -.353E-02 0.276E-02 -.226E-02
-.294E+02 -.276E+01 -.400E+01 0.329E+02 0.345E+01 0.670E+01 -.357E+01 -.868E+00 -.263E+01 -.364E-02 0.503E-02 -.247E-02
-.551E+02 -.754E+02 -.565E+01 0.552E+02 0.787E+02 0.398E+01 -.195E+00 -.338E+01 0.164E+01 -.177E-02 0.444E-02 -.192E-02
-.597E+02 -.768E+01 0.135E+01 0.592E+02 0.812E+01 -.242E+01 0.526E+00 -.493E+00 0.113E+01 -.101E-02 0.244E-02 -.420E-02
-.397E+02 0.108E+03 -.437E+02 0.393E+02 -.109E+03 0.434E+02 0.425E+00 0.110E+01 0.232E+00 -.107E-02 -.734E-02 0.800E-04
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0.367E+02 -.378E+02 0.104E+03 -.371E+02 0.384E+02 -.107E+03 0.473E+00 -.546E+00 0.265E+01 -.589E-03 -.176E-02 -.143E-02
0.968E+02 -.627E+02 0.128E+03 -.977E+02 0.636E+02 -.130E+03 0.899E+00 -.951E+00 0.107E+01 0.235E-03 -.343E-02 -.974E-03
0.309E+02 0.410E+02 0.481E+02 -.273E+02 -.449E+02 -.511E+02 -.366E+01 0.388E+01 0.307E+01 0.285E-03 -.424E-02 -.301E-02
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0.819E+02 0.505E+02 0.438E+02 -.830E+02 -.510E+02 -.435E+02 0.110E+01 0.547E+00 -.410E+00 0.283E-03 -.629E-02 0.124E-02
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0.766E+02 0.649E+02 0.537E+02 -.784E+02 -.665E+02 -.552E+02 0.174E+01 0.168E+01 0.150E+01 -.418E-02 -.114E-02 0.145E-02
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-----------------------------------------------------------------------------------------------
0.882E+01 0.468E+01 0.608E+02 -.232E-11 -.572E-12 -.256E-12 -.885E+01 -.474E+01 -.608E+02 -.219E-01 0.277E-01 0.228E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59964 5.95460 11.87024 -0.006869 0.174926 -0.089116
0.29560 6.65156 12.46565 -0.018861 0.074900 -0.056479
0.38457 7.92693 11.88524 0.027045 -0.061554 0.058877
12.77615 8.04613 10.85461 -0.041885 -0.174886 0.060151
1.30981 8.86636 12.32427 -0.027324 0.014483 -0.034160
2.12101 8.44988 13.37190 0.033349 -0.050170 0.056593
2.04584 7.16526 0.46224 -0.019897 0.057308 -0.064307
1.13533 6.21752 0.01314 0.038836 -0.041859 0.058784
2.89693 7.12951 1.67831 -0.012138 0.164425 -0.104933
3.01690 9.27911 0.74271 -0.045143 -0.215473 0.023648
3.65849 9.01970 3.10915 0.057052 0.058118 0.002803
4.59502 10.04244 3.25120 -0.067415 -0.051304 0.031194
4.67892 10.75112 4.45052 0.040668 0.029818 -0.026188
3.82432 10.41625 5.49789 -0.066086 -0.119046 -0.083053
2.89259 9.37844 5.36388 0.051263 0.030695 -0.046690
2.81140 8.68177 4.17319 -0.043806 -0.030656 0.010029
4.46691 12.20754 7.01584 -0.108918 -0.018474 0.006887
5.85313 12.30670 7.04471 0.112208 0.040524 0.022231
6.43792 0.03116 7.61990 -0.102833 -0.090663 -0.049032
5.62491 1.03358 8.14707 0.052565 -0.017790 -0.009786
4.23356 0.94321 8.07312 -0.112131 -0.066141 -0.033263
3.65628 13.22697 7.50188 0.087626 0.029815 0.014667
7.18347 2.04599 9.84139 -0.071192 0.108299 -0.036545
7.29934 3.41306 10.41311 -0.006726 -0.082703 -0.041536
6.33763 4.22543 9.80503 0.013993 0.074887 0.040189
5.65189 3.43478 8.76518 0.070207 -0.061006 0.041578
6.13079 5.55374 10.16127 0.014480 -0.116454 -0.037005
7.00649 6.02829 11.12585 0.032476 0.100484 0.070729
7.98766 5.22368 11.71038 -0.025939 -0.073382 -0.031798
8.15976 3.88092 11.39670 -0.017731 0.131551 0.039579
8.84086 6.07247 12.56483 -0.067068 0.021818 -0.031549
7.19820 7.41895 11.61134 -0.001202 -0.045692 0.023662
9.26116 8.52155 12.55743 -0.054168 0.042346 -0.050800
10.26430 8.45870 0.05748 0.086940 0.037269 0.072613
11.25790 9.42783 0.08638 -0.051601 0.022864 -0.076412
11.22634 10.48030 12.64481 0.079633 -0.021752 0.060571
10.19111 10.58566 11.71952 -0.070968 0.017889 -0.086830
9.20702 9.60435 11.66633 0.087771 0.029643 0.063656
12.58167 11.91427 0.42450 0.002940 0.021375 -0.020412
0.44974 12.04471 0.79936 0.039958 0.013955 0.035269
0.76852 12.44015 2.10464 -0.001217 -0.014802 -0.036099
13.20772 12.73701 2.99595 0.030316 0.005705 0.037729
11.87426 12.71234 2.56774 -0.029326 -0.013244 -0.041547
11.55522 12.28653 1.29467 0.004850 0.006478 0.007363
12.55418 12.25352 5.28887 0.049046 0.068444 0.039711
12.60926 12.96725 6.57086 0.032883 -0.011626 -0.095961
0.19479 0.48233 6.50519 -0.037837 -0.025339 0.006906
0.67771 0.53618 5.08037 -0.074529 -0.066082 0.028881
0.61447 1.16836 7.64105 0.039738 0.010222 -0.023961
13.31807 0.96164 8.79012 -0.050831 -0.046411 0.012952
12.15146 0.20093 8.76523 0.035308 -0.004103 -0.049115
11.78550 12.82448 7.67421 -0.014655 0.026240 0.056753
11.45747 0.30492 10.05978 -0.004184 0.002748 -0.006559
0.04792 1.48461 10.20435 -0.017522 0.085733 0.002924
11.92446 1.46675 12.21787 0.012179 -0.013644 -0.018768
10.57500 1.47942 12.61554 -0.027346 -0.002901 0.006099
10.21031 1.92119 0.41545 0.014478 -0.001873 -0.012834
11.18356 2.38370 1.30262 -0.019207 -0.004891 0.004222
12.52750 2.35204 0.92808 0.043366 -0.007475 -0.030933
12.89990 1.88446 13.14136 0.013218 0.011740 0.033513
9.78974 3.36718 3.06366 -0.027993 0.021300 -0.012424
8.84020 4.00933 2.26074 0.017961 -0.007212 0.022017
7.77203 4.68772 2.85338 0.014627 -0.022836 -0.080946
7.64291 4.72630 4.23786 -0.041852 0.008635 0.080427
8.58804 4.07103 5.03956 0.016933 -0.023835 -0.043601
9.65008 3.38925 4.45916 0.012206 -0.001175 0.035322
5.40709 5.34646 5.40461 0.093559 0.112518 0.008095
5.13462 6.48508 6.35305 0.040557 -0.026976 -0.051126
6.24530 7.33784 6.34448 -0.023128 0.009422 0.014402
7.18840 6.85327 5.31515 -0.104936 -0.104974 -0.002492
6.39283 8.41390 7.21561 0.033709 -0.052794 -0.074350
5.32378 8.61674 8.07286 -0.047951 0.029108 0.060583
4.16805 7.83384 8.03187 0.029820 -0.035933 -0.043345
4.04228 6.73344 7.18156 -0.031645 0.055250 0.055156
3.16610 8.45435 8.94212 0.079677 0.000712 -0.022914
5.12799 9.71301 9.04945 -0.085675 -0.113270 -0.032128
3.06271 10.73380 10.01651 0.038504 0.028226 0.033216
1.70011 10.88531 9.74356 -0.098772 0.065080 0.003823
1.02727 12.05205 10.09719 0.120890 -0.003135 0.019020
1.73411 13.13012 10.63950 -0.086515 -0.026835 -0.016289
3.06217 12.93544 11.02631 0.102251 -0.042898 0.024291
3.72290 11.73939 10.74217 -0.105138 0.078619 0.007467
1.49226 3.62975 10.05645 0.007559 0.022740 0.019689
0.09175 3.05718 10.20860 0.009568 -0.035303 0.006516
12.56723 3.57612 9.22138 0.025579 0.054966 -0.040511
12.96842 4.28499 8.14039 -0.005882 -0.057911 0.053230
0.90515 4.51019 7.86360 0.039115 -0.001799 -0.006833
1.86092 4.16780 8.75737 -0.002354 0.006733 -0.009150
11.07776 5.83918 7.92954 0.003143 -0.008968 -0.013720
10.87092 6.96159 7.01255 -0.045280 0.025806 0.068090
11.51614 6.67731 5.80172 0.042631 -0.054386 -0.016717
12.30567 5.43747 5.98982 -0.020029 -0.008623 0.018480
11.39460 7.49764 4.68506 -0.034702 0.041929 0.029184
10.63426 8.64055 4.90147 0.038655 -0.035516 -0.026631
10.11207 8.97248 6.15260 -0.036364 0.054051 0.044442
10.18618 8.14261 7.25670 0.066537 -0.085113 -0.050059
9.33331 10.21603 6.02832 0.005961 -0.010965 0.034770
10.10053 9.61886 3.92226 0.014720 -0.032939 0.023852
8.61589 11.63565 4.14388 0.022179 0.110087 0.082476
7.82372 11.52123 3.00071 -0.092632 0.004529 -0.123762
7.02631 12.58935 2.58815 0.059790 0.039401 0.102538
7.02995 0.37121 3.33957 -0.061049 -0.020187 -0.078415
7.86754 0.49730 4.45041 0.071498 0.041601 0.116930
8.66490 12.84390 4.85155 -0.081120 0.004025 -0.107445
5.58315 1.72068 1.94382 -0.067909 0.065218 -0.023445
4.39255 2.44541 2.04884 0.006375 -0.007081 -0.016563
3.75146 2.85470 0.88325 -0.043443 0.025788 0.008057
4.27759 2.53790 13.09844 0.024931 -0.016215 -0.025938
5.46416 1.80858 13.01736 -0.033920 0.017622 0.017366
6.13602 1.40698 0.70020 0.020209 -0.012006 -0.002160
12.06089 6.84927 10.95233 -0.003066 0.012891 -0.009751
3.39737 8.44852 1.83468 0.005735 -0.002185 0.000859
6.18772 2.13670 8.83355 0.003611 0.036148 0.006258
8.40007 7.40739 12.36392 -0.009092 0.007811 0.044585
13.38797 12.94982 4.39451 0.003545 0.001132 0.006096
12.28355 1.04676 10.90303 -0.043551 -0.024099 0.027397
6.71660 5.60049 4.89499 0.056541 0.072540 -0.011398
3.76947 9.61712 9.48166 -0.001010 -0.013341 0.022348
12.04926 5.00645 7.33547 -0.068884 0.020090 -0.012544
9.30954 10.52430 4.66569 -0.031835 0.022102 0.004910
3.78307 11.03473 6.71707 0.049486 0.094385 0.108429
12.17215 4.83587 12.11607 -0.048582 -0.108493 0.038266
12.53138 8.94899 10.06837 0.006233 0.055027 -0.035012
3.09851 6.20179 2.44385 0.005986 -0.110861 0.072995
3.32570 10.44961 0.60342 0.046194 0.148508 -0.003883
12.25882 11.42245 12.63767 -0.032643 -0.012333 -0.000632
7.76715 1.03381 10.18277 0.026582 -0.115095 0.013055
4.79561 3.80894 7.97592 -0.012229 0.027518 -0.012209
9.76118 5.71199 13.28036 0.013235 -0.022849 0.010501
6.48191 8.38599 11.40141 0.016000 0.049716 0.010085
10.93772 2.75494 2.61624 0.006414 -0.004928 0.000175
11.94338 11.22140 5.04815 -0.011606 -0.021805 -0.013542
1.50700 1.27000 4.57708 0.049338 0.037841 -0.015392
10.34727 13.24647 10.30995 -0.001310 0.013115 -0.019544
2.25464 3.70141 11.02730 0.002910 0.005727 -0.015997
1.23178 1.01371 10.84304 0.050291 -0.054994 0.027488
4.70714 4.40090 5.11568 -0.095718 -0.136539 -0.042216
8.18416 7.40934 4.87437 0.006609 0.018822 -0.002950
2.02663 8.05633 9.15274 -0.032232 -0.037051 0.002572
5.94103 10.54949 9.39102 0.052607 0.091382 0.041861
6.19826 1.44067 3.14811 0.070462 -0.047839 0.034460
10.52316 5.63656 9.00904 0.026035 -0.021905 -0.042998
13.05845 4.87831 5.21257 0.033068 -0.038524 -0.019871
8.77666 10.83124 6.93557 0.007047 0.004737 -0.056953
10.24270 9.63725 2.71467 -0.000049 0.005724 -0.020496
1.35090 9.87284 11.91519 0.015821 0.017844 0.008317
1.04062 5.23254 0.46986 -0.018083 -0.021314 -0.004910
5.23004 10.31127 2.41081 0.017704 0.013152 -0.008655
5.38851 11.57069 4.54552 0.002831 0.003594 0.014629
2.21562 9.16346 6.19048 -0.014302 -0.010382 0.002787
2.06925 7.89264 4.05781 -0.009421 -0.008076 -0.016743
6.49879 11.50327 6.69869 -0.016943 -0.022829 -0.013407
7.52044 0.08803 7.70696 0.033177 0.003767 0.009884
3.60695 1.72231 8.49954 0.023675 0.024371 0.020036
2.57937 13.08300 7.49489 -0.005534 -0.001086 0.000207
5.36759 6.16642 9.68850 -0.024892 0.072575 -0.000327
8.94010 3.27929 11.85856 0.023286 -0.069835 0.001893
10.28774 7.65127 0.78071 -0.022975 -0.004929 -0.004393
12.03314 9.38393 0.84862 0.016201 -0.004202 0.013207
10.14560 11.43278 11.03845 0.028513 0.006848 0.001866
8.40397 9.69215 10.93680 -0.008516 0.006652 -0.021810
1.24720 11.78732 0.10231 -0.002751 0.003507 0.002155
1.81073 12.47358 2.42283 0.005913 -0.000201 0.008226
11.07626 13.00250 3.25004 -0.001697 0.005468 0.010607
10.51570 12.21645 0.97733 0.009431 0.002720 0.000532
1.47912 1.82907 7.60897 0.010597 0.002456 0.014245
10.92149 12.15903 7.70682 -0.008801 -0.013471 -0.013809
9.80758 1.10885 11.93807 0.009513 -0.002568 0.004545
9.16263 1.88184 0.71172 0.000323 -0.005004 -0.002333
13.28691 2.66906 1.64464 -0.002988 -0.001575 0.004026
0.48727 1.84760 12.88582 -0.007697 -0.003020 0.002268
8.97143 4.04741 1.18293 -0.001030 0.002560 -0.001118
7.05430 5.22076 2.22806 -0.008140 0.002859 0.009556
8.49808 4.11904 6.12700 -0.008289 0.002207 0.003006
10.39978 2.88646 5.07237 0.004759 0.003021 -0.011714
7.26876 9.06080 7.22177 0.004183 0.035112 0.028139
3.14527 6.11990 7.16624 -0.009117 -0.034226 -0.027276
1.12292 10.08712 9.28550 0.017942 -0.024620 -0.010146
13.42959 12.07501 9.93693 -0.022840 -0.003887 -0.000418
3.59282 0.33210 11.54277 -0.017668 0.020601 0.000723
4.76211 11.62206 11.03343 0.021616 -0.013005 0.007994
13.22969 3.35151 11.21757 0.000698 0.026360 0.041305
11.51020 3.40928 9.42235 -0.003123 -0.006904 0.008571
1.17895 4.98607 6.92150 -0.005164 -0.002840 -0.000187
2.91294 4.38273 8.57892 0.021015 0.002947 -0.009372
11.82863 7.25065 3.71723 0.019058 -0.025651 -0.032491
9.73596 8.38462 8.21839 -0.019959 0.025617 0.022111
7.80236 10.58423 2.44478 0.010969 -0.010941 0.019672
6.37100 12.47563 1.72724 -0.012163 -0.010169 -0.020861
7.85347 1.43188 5.00748 -0.018867 0.009635 -0.020567
9.29563 12.93655 5.73233 0.008964 0.008528 0.015111
4.00427 2.69096 3.03845 0.000332 0.006651 -0.005608
2.82981 3.43384 0.96044 0.005007 0.004819 -0.001218
5.88262 1.53293 12.04950 0.005602 -0.005145 -0.004558
7.07364 0.85842 0.62297 0.004552 0.000981 -0.000793
11.27555 6.59829 10.34121 0.040959 0.003575 0.036169
3.75920 2.86266 12.19813 -0.006502 -0.002702 0.010407
-----------------------------------------------------------------------------------
total drift: -0.050694 -0.024451 0.032304
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4015414942 eV
energy without entropy= -1428.4506852747 energy(sigma->0) = -1428.41792275
d Force = 0.1366598E-01[-0.105E-01, 0.379E-01] d Energy = 0.1356484E-01 0.101E-03
d Force = 0.4701485E+02[ 0.468E+02, 0.472E+02] d Ewald = 0.4701473E+02 0.119E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.013565 1 .order -0.013666 -0.037867 0.010535
(g-gl).g = 0.453E-01 g.g = 0.451E-01 gl.gl = 0.122E+00
g(Force) = 0.451E-01 g(Stress)= 0.000E+00 ortho =-0.236E-03
gamma = 0.37148
trial = 0.84105
opt step = 0.65618 (harmonic = 0.65799) maximal distance =0.00733763
next E = -1428.402700 (d E = -0.01472)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.7336827E-03 (-0.2266081E-01)
number of electron 692.0000031 magnetization
augmentation part 29.5391330 magnetization
free energy = -0.142840228382E+04 energy without entropy= -0.142845150653E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.4766310E-03 (-0.6492431E-03)
number of electron 692.0000031 magnetization
augmentation part 29.5371077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7950
0.7950
free energy = -0.142840276045E+04 energy without entropy= -0.142845186785E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.7866513E-04 (-0.2221671E-04)
number of electron 692.0000031 magnetization
augmentation part 29.5393341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
0.8876 1.5948
free energy = -0.142840268179E+04 energy without entropy= -0.142845188605E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) : 0.4676607E-05 (-0.2034818E-04)
number of electron 692.0000031 magnetization
augmentation part 29.5397968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
2.1618 0.8608 0.8608
free energy = -0.142840267711E+04 energy without entropy= -0.142845193224E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 692
total energy-change (2. order) : 0.5171314E-06 (-0.2472122E-05)
number of electron 692.0000031 magnetization
augmentation part 29.5397968 magnetization
free energy = -0.142840267660E+04 energy without entropy= -0.142845202368E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.0989 2 -55.1848 3 -55.2064 4 -57.1251 5 -55.0427
6 -55.2501 7 -55.2652 8 -55.1472 9 -57.1889 10 -57.2138
11 -55.2917 12 -54.3785 13 -54.2591 14 -55.8109 15 -54.3108
16 -54.4278 17 -55.6285 18 -54.2111 19 -54.3088 20 -55.3491
21 -54.3625 22 -54.2027 23 -57.3754 24 -55.4827 25 -55.4797
26 -57.4201 27 -55.3836 28 -55.4893 29 -55.4539 30 -55.3014
31 -57.3535 32 -57.4045 33 -55.2703 34 -54.0730 35 -54.0307
36 -55.3859 37 -53.8287 38 -54.0966 39 -55.5343 40 -54.1008
41 -54.2696 42 -55.2183 43 -54.2303 44 -54.0899 45 -57.2687
46 -55.2924 47 -55.3737 48 -57.2638 49 -55.2380 50 -55.4436
51 -55.2127 52 -55.1595 53 -56.9008 54 -57.4475 55 -55.3306
56 -54.1647 57 -54.2526 58 -55.6572 59 -54.1346 60 -54.2311
61 -55.9396 62 -54.3428 63 -54.5185 64 -55.3601 65 -54.6274
66 -54.4708 67 -57.1699 68 -55.3436 69 -55.3488 70 -57.2428
71 -55.1867 72 -55.2904 73 -55.3341 74 -55.2659 75 -57.2779
76 -57.1360 77 -55.2602 78 -54.1220 79 -54.1804 80 -55.7060
81 -54.0891 82 -54.1420 83 -56.4002 84 -54.9665 85 -54.9748
86 -55.9886 87 -55.1400 88 -54.5768 89 -57.8271 90 -55.5507
91 -55.5550 92 -57.6690 93 -55.3633 94 -55.3891 95 -55.3719
96 -55.3548 97 -57.3069 98 -57.2471 99 -55.4001 100 -54.4983
101 -54.3901 102 -55.8174 103 -54.2686 104 -54.4769 105 -55.4209
106 -53.7440 107 -53.8077 108 -53.6127 109 -53.9432 110 -54.0082
111 -70.2121 112 -70.5591 113 -70.8630 114 -70.8316 115 -70.6488
116 -70.5250 117 -70.5451 118 -70.6563 119 -71.1468 120 -70.7693
121 -77.2289 122 -75.8026 123 -75.7750 124 -75.8980 125 -75.9609
126 -76.8221 127 -76.0602 128 -76.1516 129 -76.1035 130 -76.1165
131 -77.2658 132 -76.0523 133 -75.9021 134 -75.4852 135 -75.7059
136 -77.1645 137 -75.8075 138 -75.9878 139 -75.9708 140 -75.8543
141 -77.0991 142 -76.6582 143 -76.4003 144 -76.0302 145 -75.9444
146 -37.9157 147 -38.0645 148 -37.5813 149 -37.5817 150 -37.7106
151 -37.7129 152 -37.4483 153 -37.4835 154 -37.7142 155 -37.6216
156 -38.3883 157 -38.1919 158 -37.2417 159 -37.3841 160 -36.9108
161 -37.2568 162 -37.2958 163 -37.3835 164 -37.5432 165 -37.4010
166 -38.2481 167 -38.0826 168 -37.2074 169 -37.6817 170 -37.3694
171 -37.3937 172 -37.5833 173 -37.6848 174 -38.0023 175 -37.8280
176 -38.1441 177 -38.2310 178 -37.2320 179 -37.6539 180 -37.3347
181 -37.1769 182 -37.8362 183 -38.0724 184 -38.1447 185 -37.7087
186 -38.3047 187 -38.3430 188 -37.6646 189 -37.7221 190 -37.5594
191 -37.7949 192 -36.8406 193 -36.9987 194 -37.3069 195 -37.5397
196 -39.7926 197 -36.7767
E-fermi : -0.3462 XC(G=0): -7.3907 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9492 2.00000
2 -22.6771 2.00000
3 -22.6606 2.00000
4 -22.5997 2.00000
5 -22.5938 2.00000
6 -22.5452 2.00000
7 -22.5419 2.00000
8 -22.5065 2.00000
9 -22.4230 2.00000
10 -22.4071 2.00000
11 -22.3679 2.00000
12 -22.3651 2.00000
13 -22.3250 2.00000
14 -22.2542 2.00000
15 -22.1889 2.00000
16 -22.0721 2.00000
17 -22.0491 2.00000
18 -21.9379 2.00000
19 -21.8953 2.00000
20 -21.8658 2.00000
21 -21.8531 2.00000
22 -21.8317 2.00000
23 -21.7582 2.00000
24 -21.7101 2.00000
25 -21.4409 2.00000
26 -20.2553 2.00000
27 -19.9364 2.00000
28 -19.8736 2.00000
29 -19.8695 2.00000
30 -19.7388 2.00000
31 -19.7002 2.00000
32 -19.6891 2.00000
33 -19.6686 2.00000
34 -19.6302 2.00000
35 -19.3290 2.00000
36 -18.1457 2.00000
37 -18.0830 2.00000
38 -17.9351 2.00000
39 -17.9043 2.00000
40 -17.7063 2.00000
41 -17.2563 2.00000
42 -17.0980 2.00000
43 -17.0826 2.00000
44 -16.9428 2.00000
45 -16.8641 2.00000
46 -16.8057 2.00000
47 -16.7302 2.00000
48 -16.6504 2.00000
49 -16.5551 2.00000
50 -16.3645 2.00000
51 -15.9916 2.00000
52 -15.9197 2.00000
53 -15.8241 2.00000
54 -15.7129 2.00000
55 -15.5748 2.00000
56 -15.3263 2.00000
57 -15.2555 2.00000
58 -15.2338 2.00000
59 -15.0422 2.00000
60 -14.9669 2.00000
61 -14.9503 2.00000
62 -14.7469 2.00000
63 -14.7199 2.00000
64 -14.6864 2.00000
65 -14.3835 2.00000
66 -14.3033 2.00000
67 -14.2524 2.00000
68 -14.1788 2.00000
69 -14.1567 2.00000
70 -14.1345 2.00000
71 -14.0455 2.00000
72 -13.9881 2.00000
73 -13.9452 2.00000
74 -13.9340 2.00000
75 -13.8874 2.00000
76 -13.8289 2.00000
77 -13.6669 2.00000
78 -13.6012 2.00000
79 -13.4477 2.00000
80 -13.3392 2.00000
81 -13.0034 2.00000
82 -12.8787 2.00000
83 -12.8589 2.00000
84 -12.7694 2.00000
85 -12.6151 2.00000
86 -12.5308 2.00000
87 -12.5183 2.00000
88 -12.4606 2.00000
89 -12.4000 2.00000
90 -12.2405 2.00000
91 -12.1408 2.00000
92 -11.9736 2.00000
93 -11.9498 2.00000
94 -11.6957 2.00000
95 -11.6774 2.00000
96 -11.5765 2.00000
97 -11.4304 2.00000
98 -11.4061 2.00000
99 -11.2842 2.00000
100 -11.1848 2.00000
101 -11.1334 2.00000
102 -11.0283 2.00000
103 -11.0042 2.00000
104 -10.9620 2.00000
105 -10.9308 2.00000
106 -10.8581 2.00000
107 -10.7947 2.00000
108 -10.6494 2.00000
109 -10.6136 2.00000
110 -10.5270 2.00000
111 -10.5062 2.00000
112 -10.4853 2.00000
113 -10.3777 2.00000
114 -10.3366 2.00000
115 -10.2891 2.00000
116 -10.2350 2.00000
117 -10.2285 2.00000
118 -10.1617 2.00000
119 -10.1413 2.00000
120 -10.0548 2.00000
121 -10.0140 2.00000
122 -9.9654 2.00000
123 -9.8782 2.00000
124 -9.7579 2.00000
125 -9.6690 2.00000
126 -9.5278 2.00000
127 -9.4280 2.00000
128 -9.3764 2.00000
129 -9.2804 2.00000
130 -9.1747 2.00000
131 -9.1390 2.00000
132 -9.0748 2.00000
133 -9.0562 2.00000
134 -9.0036 2.00000
135 -8.9105 2.00000
136 -8.8211 2.00000
137 -8.7772 2.00000
138 -8.7599 2.00000
139 -8.7447 2.00000
140 -8.6636 2.00000
141 -8.6531 2.00000
142 -8.4233 2.00000
143 -8.3575 2.00000
144 -8.3060 2.00000
145 -8.2394 2.00000
146 -8.1063 2.00000
147 -8.0675 2.00000
148 -8.0491 2.00000
149 -7.9834 2.00000
150 -7.8682 2.00000
151 -7.8273 2.00000
152 -7.8132 2.00000
153 -7.7541 2.00000
154 -7.7458 2.00000
155 -7.6760 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3802.75274 26.81723 -3004.63693 -198.80510 2246.75738 1116.63370
Hartree 5993.81234 9633.26835 6491.02375 -320.69821 1143.22468 203.67292
E(xc) -2773.54179 -2775.71566 -2773.23626 0.99549 5.77233 4.88530
Local -10826.64599-18394.89443-12180.97872 546.38217 -3318.84625 -1240.38629
n-local -1261.23122 -1260.59072 -1259.06430 -8.05121 -0.24611 -5.22689
augment 136.93248 139.35384 140.68604 -0.38069 2.29931 0.25530
Kinetic 11612.22167 11719.95219 11666.47599 -18.01586 -78.94177 -74.82374
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.3876895 -6.9916621 -14.9128939 1.4265849 0.0195748 5.0103046
in kB -10.7952063 -4.6056788 -9.8237012 0.9397467 0.0128947 3.3004818
external PRESSURE = -8.4081954 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
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length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.116E+02 -.722E+01 0.420E+02 -.109E+02 0.753E+01 -.479E+02 -.764E+00 -.306E+00 0.589E+01 0.383E-03 -.138E-03 0.214E-03
0.484E+02 -.339E+02 0.472E+02 -.522E+02 0.367E+02 -.505E+02 0.384E+01 -.282E+01 0.332E+01 0.529E-03 0.105E-03 -.176E-03
-.170E+01 0.146E+02 -.594E+02 0.123E+01 -.143E+02 0.651E+02 0.466E+00 -.232E+00 -.569E+01 0.455E-03 0.222E-03 -.137E-03
-.373E+02 0.286E+02 -.382E+02 0.413E+02 -.313E+02 0.414E+02 -.398E+01 0.266E+01 -.320E+01 0.154E-03 0.206E-04 -.277E-03
-.403E+02 -.249E+02 -.976E+01 0.451E+02 0.285E+02 0.987E+01 -.476E+01 -.359E+01 -.774E-01 0.485E-03 -.349E-03 0.733E-04
0.556E+02 0.318E+02 0.185E+02 -.605E+02 -.352E+02 -.186E+02 0.488E+01 0.337E+01 0.874E-01 -.171E-03 -.801E-04 0.136E-03
0.414E+02 0.308E+02 0.389E+02 -.446E+02 -.353E+02 -.414E+02 0.326E+01 0.444E+01 0.245E+01 -.482E-03 0.373E-03 0.274E-03
0.476E+02 0.298E+02 0.114E+02 -.536E+02 -.298E+02 -.122E+02 0.591E+01 0.390E-01 0.836E+00 -.316E-03 0.171E-03 0.461E-03
-.456E+02 -.329E+02 -.476E+02 0.484E+02 0.372E+02 0.504E+02 -.284E+01 -.426E+01 -.280E+01 -.247E-03 -.633E-04 0.127E-03
-.679E+02 -.698E+01 -.525E+02 0.737E+02 0.631E+01 0.540E+02 -.578E+01 0.658E+00 -.155E+01 -.176E-03 0.190E-03 0.208E-03
0.633E+01 -.259E+02 -.575E+02 -.805E+01 0.275E+02 0.627E+02 0.173E+01 -.164E+01 -.520E+01 -.390E-03 -.406E-03 0.225E-03
0.735E+02 0.116E+02 0.163E+00 -.792E+02 -.124E+02 0.962E+00 0.574E+01 0.802E+00 -.112E+01 -.681E-04 -.172E-03 0.418E-04
-.338E+02 -.270E+02 0.654E+02 0.353E+02 0.295E+02 -.705E+02 -.153E+01 -.247E+01 0.515E+01 -.402E-03 -.654E-04 0.461E-04
-.412E+02 -.185E+02 0.138E+02 0.470E+02 0.196E+02 -.148E+02 -.577E+01 -.111E+01 0.983E+00 -.252E-03 0.358E-04 0.226E-03
-.410E+02 0.216E+02 0.635E+02 0.433E+02 -.230E+02 -.688E+02 -.234E+01 0.134E+01 0.527E+01 -.218E-03 0.593E-04 -.627E-04
0.243E+02 -.178E+02 -.571E+02 -.267E+02 0.192E+02 0.624E+02 0.241E+01 -.137E+01 -.524E+01 0.370E-03 -.246E-03 0.812E-04
0.230E+02 0.498E+02 0.551E+02 -.230E+02 -.549E+02 -.581E+02 0.553E-01 0.503E+01 0.303E+01 0.533E-03 0.266E-03 -.448E-03
0.380E+02 0.216E+02 0.614E+02 -.416E+02 -.223E+02 -.660E+02 0.354E+01 0.623E+00 0.465E+01 0.705E-03 -.293E-03 -.105E-03
0.302E-01 -.459E+02 -.373E+02 -.154E+00 0.510E+02 0.402E+02 0.103E+00 -.506E+01 -.298E+01 0.868E-03 0.367E-04 0.128E-03
-.277E+02 -.341E+02 -.467E+02 0.311E+02 0.346E+02 0.515E+02 -.335E+01 -.488E+00 -.479E+01 0.263E-03 0.175E-03 -.569E-03
0.381E+02 -.157E+02 -.444E+02 -.402E+02 0.171E+02 0.498E+02 0.209E+01 -.135E+01 -.535E+01 -.775E-03 0.210E-03 -.320E-05
0.439E+02 -.290E+02 -.179E+02 -.488E+02 0.321E+02 0.184E+02 0.485E+01 -.308E+01 -.432E+00 -.354E-03 -.238E-03 -.772E-04
-.144E+02 0.259E+02 0.247E+02 0.166E+02 -.274E+02 -.298E+02 -.222E+01 0.150E+01 0.508E+01 0.267E-03 0.145E-03 0.139E-03
-.398E+02 0.357E+02 0.208E+02 0.448E+02 -.386E+02 -.213E+02 -.495E+01 0.292E+01 0.471E+00 0.881E-03 -.251E-03 -.510E-03
0.562E+02 0.217E+01 0.315E+02 -.617E+02 -.399E+01 -.358E+02 0.557E+01 0.182E+01 0.430E+01 0.463E-03 0.530E-03 0.648E-03
0.916E+01 -.182E+02 0.175E+02 -.121E+02 0.200E+02 -.224E+02 0.290E+01 -.183E+01 0.486E+01 -.239E-03 0.272E-03 -.266E-03
-----------------------------------------------------------------------------------------------
0.865E+01 0.478E+01 0.607E+02 -.109E-11 -.973E-12 0.263E-12 -.871E+01 -.480E+01 -.607E+02 0.306E-02 0.245E-02 -.665E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60011 5.95648 11.86958 -0.024558 0.078880 -0.053353
0.29584 6.65219 12.46563 -0.020283 0.053396 -0.048400
0.38452 7.92646 11.88549 0.023127 -0.043545 0.043715
12.77601 8.04465 10.85525 -0.036493 -0.098888 0.023556
1.30944 8.86544 12.32447 -0.016723 0.032165 -0.034576
2.12067 8.44953 13.37200 0.033033 -0.039278 0.045463
2.04580 7.16596 0.46209 -0.016143 0.035969 -0.051815
1.13571 6.21856 0.01305 0.025493 -0.056557 0.052392
2.89699 7.13117 1.67773 -0.005656 0.086890 -0.058101
3.01634 9.27704 0.74299 -0.016894 -0.104204 0.011562
3.65864 9.01983 3.10931 0.047083 0.048195 0.001193
4.59475 10.04215 3.25120 -0.051328 -0.038504 0.025097
4.67858 10.75065 4.45034 0.040940 0.033646 -0.018529
3.82422 10.41625 5.49787 -0.054501 -0.097925 -0.064717
2.89293 9.37880 5.36399 0.038129 0.020808 -0.040105
2.81179 8.68223 4.17344 -0.043698 -0.034031 0.004376
4.46679 12.20773 7.01594 -0.090954 -0.019005 0.003553
5.85304 12.30729 7.04515 0.096162 0.024128 0.010583
6.43760 0.03121 7.61995 -0.080212 -0.074143 -0.040517
5.62486 1.03362 8.14693 0.047278 -0.016464 -0.005773
4.23353 0.94251 8.07275 -0.093811 -0.041639 -0.020442
3.65645 13.22672 7.50190 0.071402 0.028351 0.010886
7.18287 2.04751 9.84131 -0.035400 0.039347 -0.022714
7.29934 3.41331 10.41336 -0.005342 -0.071376 -0.038232
6.33774 4.22496 9.80513 0.007876 0.074080 0.031801
5.65214 3.43415 8.76528 0.047408 -0.036499 0.027022
6.13112 5.55268 10.16107 0.004425 -0.079720 -0.029205
7.00649 6.02808 11.12573 0.026234 0.085331 0.059562
7.98766 5.22417 11.71014 -0.019452 -0.073433 -0.022210
8.15957 3.88210 11.39683 -0.010487 0.088508 0.030977
8.84078 6.07291 12.56439 -0.046970 0.008129 -0.013687
7.19859 7.41749 11.61128 -0.019947 0.006978 0.016101
9.26126 8.52126 12.55705 -0.047301 0.041090 -0.037399
10.26456 8.45914 0.05719 0.067746 0.021118 0.066629
11.25778 9.42796 0.08626 -0.041248 0.016760 -0.060728
11.22610 10.48000 12.64511 0.071559 -0.012542 0.047264
10.19076 10.58511 11.71978 -0.053972 0.024742 -0.077987
9.20711 9.60406 11.66657 0.070178 0.028234 0.048962
12.58153 11.91403 0.42451 0.002996 0.020259 -0.017360
0.44970 12.04473 0.79937 0.033309 0.011497 0.028521
0.76847 12.44017 2.10448 -0.000571 -0.012044 -0.026860
13.20780 12.73707 2.99602 0.023209 0.002862 0.027633
11.87422 12.71229 2.56754 -0.023372 -0.010257 -0.030262
11.55515 12.28647 1.29460 0.005555 0.006143 0.007980
12.55504 12.25452 5.28933 0.010983 0.014602 0.017620
12.60945 12.96721 6.57090 0.024805 -0.007055 -0.077721
0.19452 0.48195 6.50523 -0.026464 -0.014089 0.005228
0.67699 0.53542 5.08050 -0.035455 -0.029817 0.014470
0.61402 1.16819 7.64080 0.040568 0.012501 -0.015703
13.31772 0.96175 8.78994 -0.035276 -0.039633 0.014864
12.15165 0.20097 8.76524 0.026589 -0.002763 -0.039745
11.78583 12.82478 7.67448 -0.019734 0.014654 0.042421
11.45779 0.30508 10.05982 -0.014105 -0.002292 -0.004353
0.04783 1.48477 10.20414 -0.009834 0.065318 0.006614
11.92444 1.46676 12.21785 0.011142 -0.011457 -0.015413
10.57501 1.47945 12.61563 -0.023636 -0.003279 0.003750
10.21035 1.92119 0.41542 0.010980 -0.001603 -0.010494
11.18343 2.38365 1.30265 -0.013688 -0.002633 0.003803
12.52747 2.35195 0.92793 0.036561 -0.004687 -0.022489
12.89988 1.88451 13.14140 0.011114 0.008628 0.026745
9.78947 3.36732 3.06371 -0.017767 0.014528 -0.012471
8.84024 4.00929 2.26077 0.013383 -0.005228 0.018368
7.77226 4.68759 2.85340 0.007291 -0.015708 -0.066832
7.64309 4.72677 4.23814 -0.035905 -0.002058 0.061160
8.58804 4.07108 5.03948 0.013823 -0.019878 -0.034720
9.64990 3.38932 4.45917 0.012330 -0.001862 0.030165
5.40784 5.34775 5.40501 0.047777 0.047035 -0.007262
5.13463 6.48532 6.35331 0.034044 -0.025760 -0.046351
6.24524 7.33739 6.34443 -0.018143 0.017773 0.014758
7.18805 6.85257 5.31526 -0.069257 -0.068276 -0.007951
6.39268 8.41319 7.21509 0.031826 -0.030592 -0.052548
5.32375 8.61668 8.07268 -0.039693 0.024204 0.052305
4.16822 7.83417 8.03215 0.020964 -0.036607 -0.041215
4.04243 6.73420 7.18218 -0.029813 0.032733 0.035710
3.16640 8.45491 8.94218 0.052311 -0.009799 -0.017789
5.12732 9.71224 9.04902 -0.045497 -0.062756 -0.012714
3.06260 10.73420 10.01658 0.037647 0.016581 0.026981
1.70010 10.88595 9.74394 -0.084577 0.042508 -0.003741
1.02755 12.05223 10.09718 0.096388 -0.007410 0.014894
1.73411 13.12955 10.63915 -0.074424 -0.012205 -0.008511
3.06217 12.93484 11.02595 0.087120 -0.026412 0.026524
3.72268 11.73953 10.74199 -0.084171 0.062583 0.008503
1.49217 3.62944 10.05645 0.007815 0.023595 0.015792
0.09183 3.05636 10.20837 0.005841 -0.014082 0.008458
12.56723 3.57609 9.22098 0.022416 0.045264 -0.028620
12.96802 4.28529 8.14035 0.001939 -0.053015 0.045435
0.90502 4.51010 7.86369 0.033838 0.000409 -0.007282
1.86074 4.16779 8.75744 0.000790 0.005321 -0.008271
11.07773 5.83978 7.92945 0.002881 -0.018267 -0.008037
10.87096 6.96162 7.01266 -0.040291 0.024499 0.055580
11.51613 6.67747 5.80174 0.035403 -0.046537 -0.015916
12.30528 5.43809 5.98988 -0.003429 -0.022002 0.009027
11.39424 7.49793 4.68533 -0.023963 0.031299 0.020550
10.63412 8.64063 4.90161 0.036286 -0.033132 -0.026413
10.11191 8.97222 6.15272 -0.027273 0.048424 0.036169
10.18652 8.14212 7.25651 0.049708 -0.061266 -0.038839
9.33370 10.21540 6.02831 -0.005840 0.006361 0.032766
10.10060 9.61887 3.92244 0.010968 -0.025981 0.014430
8.61595 11.63584 4.14413 0.019375 0.086878 0.066409
7.82351 11.52201 3.00086 -0.072426 -0.012039 -0.105597
7.02634 12.58950 2.58838 0.049039 0.030673 0.081150
7.03004 0.37057 3.33949 -0.052128 -0.008231 -0.065796
7.86783 0.49648 4.45027 0.054606 0.049533 0.100021
8.66480 12.84355 4.85134 -0.064566 0.007011 -0.085622
5.58312 1.72070 1.94383 -0.055477 0.052884 -0.019090
4.39274 2.44534 2.04885 0.003839 -0.005812 -0.013220
3.75169 2.85455 0.88325 -0.039832 0.023942 0.006392
4.27773 2.53783 13.09843 0.019019 -0.012577 -0.020999
5.46404 1.80863 13.01744 -0.027247 0.014398 0.013148
6.13579 1.40710 0.70022 0.021541 -0.012257 -0.001066
12.06091 6.84942 10.95208 -0.000611 0.008974 -0.001590
3.39753 8.44853 1.83494 -0.000743 -0.004307 -0.008297
6.18749 2.13695 8.83345 0.007499 0.026510 0.008321
8.40052 7.40706 12.36350 -0.014827 0.011121 0.043420
13.38813 12.94991 4.39448 -0.000018 -0.000165 0.006095
12.28340 1.04702 10.90308 -0.032346 -0.023725 0.021205
6.71723 5.60097 4.89524 0.032804 0.050910 -0.012339
3.76923 9.61739 9.48158 0.003860 -0.016481 0.018445
12.04886 5.00738 7.33557 -0.047687 0.000507 -0.012518
9.30976 10.52440 4.66579 -0.029157 0.014850 0.001191
3.78318 11.03567 6.71726 0.038876 0.059210 0.084256
12.17260 4.83718 12.11562 -0.037350 -0.085219 0.032903
12.53121 8.94795 10.06898 0.010453 0.048091 -0.027035
3.09870 6.20284 2.44344 -0.001844 -0.091569 0.052534
3.32537 10.44825 0.60365 0.034150 0.111774 -0.003944
12.25817 11.42164 12.63818 -0.014919 0.004480 -0.008600
7.76699 1.03496 10.18270 0.013250 -0.091088 0.005578
4.79574 3.80843 7.97592 -0.008710 0.029117 -0.006583
9.76103 5.71255 13.28036 0.009182 -0.026077 0.005637
6.48225 8.38473 11.40138 0.018533 0.044982 0.011656
10.93738 2.75510 2.61612 0.011393 -0.006618 0.001522
11.94391 11.22231 5.04831 -0.007036 -0.013806 -0.008980
1.50642 1.26949 4.57699 0.040006 0.030911 -0.005543
10.34770 13.24655 10.31021 -0.004249 0.010490 -0.020779
2.25447 3.70138 11.02723 0.004808 0.004777 -0.012011
1.23203 1.01254 10.84259 0.034747 -0.021719 0.029878
4.70753 4.40166 5.11607 -0.069533 -0.103481 -0.035117
8.18392 7.40873 4.87415 0.002743 0.021634 0.004280
2.02676 8.05680 9.15287 -0.023038 -0.035591 -0.000910
5.94094 10.54887 9.39067 0.032116 0.070973 0.034187
6.19873 1.43940 3.14788 0.047359 -0.014293 0.032189
10.52322 5.63667 9.00880 0.019875 -0.018786 -0.030873
13.05819 4.87877 5.21259 0.025337 -0.034478 -0.011008
8.77705 10.83069 6.93534 0.002226 0.009870 -0.046040
10.24260 9.63730 2.71473 0.001205 0.003784 -0.015268
1.35069 9.87136 11.91563 0.016378 0.038174 -0.000453
1.04090 5.23405 0.46927 -0.018959 -0.041279 0.005582
5.22981 10.31110 2.41094 0.018753 0.013799 -0.010318
5.38784 11.56998 4.54531 0.013124 0.014356 0.015389
2.21585 9.16359 6.19034 -0.016172 -0.010834 0.005628
2.06995 7.89336 4.05802 -0.018802 -0.018252 -0.016981
6.49847 11.50422 6.69912 -0.008444 -0.034275 -0.017977
7.52017 0.08796 7.70681 0.033104 0.004336 0.010703
3.60725 1.72139 8.49898 0.013937 0.035113 0.025591
2.57965 13.08309 7.49490 -0.011225 -0.002807 -0.000030
5.36797 6.16562 9.68862 -0.026551 0.071892 -0.002455
8.93967 3.28004 11.85840 0.026388 -0.068728 0.004430
10.28798 7.65200 0.78016 -0.022355 -0.016137 0.005445
12.03301 9.38396 0.84850 0.016468 -0.004083 0.013999
10.14532 11.43193 11.03905 0.027648 0.019479 -0.008373
8.40410 9.69212 10.93708 -0.010456 0.005861 -0.023463
1.24711 11.78734 0.10239 -0.000482 0.002254 0.000581
1.81063 12.47357 2.42280 0.006368 -0.000204 0.006913
11.07629 13.00245 3.24995 -0.001630 0.005171 0.009766
10.51565 12.21645 0.97735 0.008257 0.002357 0.000035
1.47852 1.82865 7.60889 0.018299 0.008580 0.012805
10.92197 12.15945 7.70691 -0.014672 -0.017711 -0.012694
9.80773 1.10898 11.93822 0.005115 -0.004322 0.000996
9.16276 1.88193 0.71177 -0.002152 -0.005513 -0.002682
13.28676 2.66900 1.64441 0.000308 -0.000176 0.007133
0.48713 1.84763 12.88584 -0.003494 -0.002922 0.001445
8.97143 4.04738 1.18299 -0.000628 0.002637 -0.002621
7.05465 5.22054 2.22817 -0.012074 0.005934 0.006159
8.49817 4.11902 6.12691 -0.008069 0.002142 0.004341
10.39943 2.88665 5.07230 0.009644 -0.000699 -0.008235
7.26829 9.06018 7.22154 0.010929 0.038473 0.026519
3.14578 6.12044 7.16646 -0.015831 -0.036403 -0.025518
1.12314 10.08808 9.28596 0.010820 -0.035982 -0.015898
13.42993 12.07498 9.93695 -0.026429 -0.002650 -0.000983
3.59262 0.33105 11.54229 -0.010823 0.034315 0.008536
4.76181 11.62226 11.03336 0.024472 -0.014158 0.008017
13.22961 3.35120 11.21736 0.001789 0.026476 0.036420
11.51026 3.40939 9.42223 -0.003999 -0.007323 0.009045
1.17895 4.98595 6.92180 -0.004022 -0.000521 -0.004984
2.91286 4.38274 8.57904 0.017976 0.002167 -0.009538
11.82848 7.25091 3.71756 0.018261 -0.025072 -0.032248
9.73620 8.38438 8.21803 -0.020461 0.024921 0.024938
7.80225 10.58556 2.44526 0.010712 -0.030774 0.008288
6.37109 12.47576 1.72743 -0.012476 -0.010891 -0.021462
7.85370 1.43046 5.00697 -0.019097 0.031031 -0.008146
9.29544 12.93647 5.73205 0.011673 0.008495 0.018940
4.00437 2.69082 3.03830 -0.001477 0.007824 -0.001673
2.83022 3.43347 0.96038 -0.002453 0.010038 0.000163
5.88249 1.53304 12.04959 0.006977 -0.006125 -0.005597
7.07324 0.85862 0.62302 0.009833 -0.002494 -0.001488
11.27581 6.59855 10.34138 0.026626 -0.002383 0.024576
3.75947 2.86260 12.19826 -0.009847 -0.001205 0.006297
-----------------------------------------------------------------------------------
total drift: -0.057251 -0.024108 0.027228
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4026765954 eV
energy without entropy= -1428.4520236810 energy(sigma->0) = -1428.41912562
d Force = 0.1139526E-02[-0.366E-04, 0.232E-02] d Energy = 0.1135101E-02 0.443E-05
d Force =-0.1030387E+02[-0.103E+02,-0.103E+02] d Ewald =-0.1030387E+02-0.117E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.1751780E-01 (-0.4564154E+00)
number of electron 692.0000035 magnetization
augmentation part 29.5031282 magnetization
free energy = -0.142838515931E+04 energy without entropy= -0.142843463934E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) :-0.8959428E-02 (-0.1318149E-01)
number of electron 692.0000035 magnetization
augmentation part 29.5095471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8698
0.8698
free energy = -0.142839411874E+04 energy without entropy= -0.142844362682E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1367078E-02 (-0.3867801E-03)
number of electron 692.0000035 magnetization
augmentation part 29.5027504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3464
0.9475 1.7453
free energy = -0.142839275166E+04 energy without entropy= -0.142844202178E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.1808842E-03 (-0.3008120E-03)
number of electron 692.0000035 magnetization
augmentation part 29.5001763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
2.1778 0.9462 0.9462
free energy = -0.142839257078E+04 energy without entropy= -0.142844146907E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.5794478E-05 (-0.4944821E-04)
number of electron 692.0000035 magnetization
augmentation part 29.5032925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3290
2.3430 0.9363 1.0183 1.0183
free energy = -0.142839257657E+04 energy without entropy= -0.142844136931E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 980
total energy-change (2. order) : 0.1539760E-05 (-0.8168545E-05)
number of electron 692.0000035 magnetization
augmentation part 29.5032925 magnetization
free energy = -0.142839257503E+04 energy without entropy= -0.142844132967E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1124 2 -55.2008 3 -55.2196 4 -57.1384 5 -55.0604
6 -55.2677 7 -55.2825 8 -55.1666 9 -57.2012 10 -57.2246
11 -55.3123 12 -54.3942 13 -54.2804 14 -55.8233 15 -54.3318
16 -54.4485 17 -55.6288 18 -54.2078 19 -54.3036 20 -55.3459
21 -54.3637 22 -54.1974 23 -57.3764 24 -55.4902 25 -55.4846
26 -57.4252 27 -55.3898 28 -55.4972 29 -55.4594 30 -55.3062
31 -57.3576 32 -57.4084 33 -55.2684 34 -54.0770 35 -54.0315
36 -55.3892 37 -53.8306 38 -54.0954 39 -55.5324 40 -54.0972
41 -54.2655 42 -55.2139 43 -54.2271 44 -54.0873 45 -57.2731
46 -55.2961 47 -55.3771 48 -57.2642 49 -55.2426 50 -55.4460
51 -55.2125 52 -55.1625 53 -56.9025 54 -57.4457 55 -55.3273
56 -54.1621 57 -54.2507 58 -55.6546 59 -54.1329 60 -54.2277
61 -55.9415 62 -54.3447 63 -54.5232 64 -55.3633 65 -54.6305
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101 -54.3873 102 -55.8149 103 -54.2655 104 -54.4712 105 -55.4154
106 -53.7441 107 -53.8112 108 -53.6142 109 -53.9443 110 -54.0114
111 -70.2359 112 -70.5819 113 -70.8783 114 -70.8285 115 -70.6463
116 -70.5228 117 -70.5692 118 -70.6667 119 -71.1433 120 -70.7561
121 -77.2231 122 -75.8027 123 -75.7760 124 -75.8913 125 -75.9506
126 -76.8301 127 -76.0469 128 -76.1473 129 -76.1023 130 -76.1248
131 -77.2666 132 -76.0599 133 -75.8977 134 -75.4914 135 -75.7125
136 -77.1708 137 -75.7973 138 -75.9813 139 -75.9683 140 -75.8363
141 -77.0927 142 -76.6599 143 -76.3937 144 -76.0369 145 -75.9384
146 -37.9146 147 -38.0754 148 -37.5579 149 -37.5987 150 -37.6972
151 -37.7282 152 -37.4380 153 -37.4340 154 -37.7034 155 -37.5780
156 -38.3609 157 -38.1589 158 -37.2418 159 -37.3467 160 -36.9164
161 -37.2157 162 -37.2919 163 -37.3733 164 -37.5365 165 -37.3961
166 -38.2529 167 -38.0758 168 -37.2084 169 -37.6723 170 -37.3671
171 -37.3896 172 -37.5743 173 -37.6899 174 -37.9862 175 -37.8323
176 -38.1385 177 -38.2257 178 -37.2185 179 -37.6022 180 -37.3228
181 -37.1258 182 -37.8293 183 -38.0620 184 -38.1501 185 -37.7068
186 -38.2783 187 -38.3035 188 -37.6699 189 -37.6700 190 -37.5637
191 -37.7400 192 -36.8319 193 -37.0098 194 -37.2911 195 -37.5441
196 -39.7966 197 -36.7749
E-fermi : -0.3386 XC(G=0): -7.3936 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6720 2.00000
3 -22.6391 2.00000
4 -22.5892 2.00000
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350 0.8716 -0.00000
351 1.0662 -0.00000
352 1.2058 -0.00000
353 1.6649 -0.00000
354 1.6793 -0.00000
355 1.8183 -0.00000
356 1.8429 -0.00000
357 1.8921 -0.00000
358 1.9451 -0.00000
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361 2.1958 -0.00000
362 2.7271 -0.00000
363 2.9668 -0.00000
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386 4.6181 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.004 0.005 0.009 0.015
-0.001 -0.001 -4.303 0.005 -0.003 8.419 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.398 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.394
0.004 0.005 8.419 -0.008 0.004 -18.608 0.012 -0.004
0.007 0.009 -0.008 8.398 -0.004 0.012 -18.576 0.011
0.011 0.015 0.004 -0.004 8.394 -0.004 0.011 -18.568
total augmentation occupancy for first ion, spin component: 1
9.059 -4.318 -0.433 -0.028 -0.305 -0.102 -0.003 -0.069
-4.318 2.209 0.274 0.050 0.236 0.065 0.003 0.045
-0.433 0.274 1.875 -0.200 0.247 0.202 -0.039 0.035
-0.028 0.050 -0.200 1.395 0.207 -0.039 0.118 0.027
-0.305 0.236 0.247 0.207 1.527 0.035 0.027 0.130
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-0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3825.70071 28.00382 -3027.62221 -197.94686 2245.47752 1104.65059
Hartree 5981.48561 9618.78072 6476.88430 -319.40776 1139.16097 198.77962
E(xc) -2772.67974 -2774.74132 -2772.37458 0.99860 5.78087 4.86381
Local -10795.23908-18378.38007-12146.80326 543.88135 -3312.43090 -1224.99669
n-local -1259.93692 -1258.64990 -1257.90697 -7.94243 -0.32166 -5.19830
augment 136.97406 139.25979 140.70991 -0.37881 2.29609 0.26976
Kinetic 11609.29404 11709.29094 11664.06263 -18.57173 -79.30071 -74.24365
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.9852007 -11.6184658 -18.2326314 0.6323632 0.6621901 4.1251314
in kB -13.8237651 -7.6535337 -12.0105410 0.4165621 0.4362103 2.7173840
external PRESSURE = -11.1626133 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.476E+02 -.139E+02 -.766E+02 0.511E+02 0.149E+02 0.788E+02 -.356E+01 -.110E+01 -.227E+01 0.220E-02 0.211E-02 -.139E-02
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-----------------------------------------------------------------------------------------------
0.860E+01 0.523E+01 0.608E+02 -.139E-11 0.796E-12 -.101E-11 -.863E+01 -.525E+01 -.608E+02 -.818E-02 -.170E-01 -.818E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59783 5.95378 11.86960 -0.058781 -0.086548 0.010072
0.29441 6.65225 12.46397 0.083996 -0.111985 0.143757
0.38547 7.92627 11.88631 -0.017009 0.053719 -0.037239
12.77512 8.04547 10.85419 -0.015156 0.056531 -0.061814
1.30992 8.86928 12.32267 0.046455 -0.089108 0.096366
2.12284 8.44915 13.37332 -0.093122 0.098824 -0.155267
2.04535 7.16520 0.46070 0.000327 -0.063243 0.033999
1.13551 6.21350 0.01518 -0.048278 0.111193 -0.104425
2.89662 7.12939 1.67737 0.048435 -0.144378 0.146608
3.01739 9.27940 0.74258 0.072064 0.167257 -0.009638
3.65989 9.02118 3.10889 -0.132745 -0.114497 0.047634
4.59371 10.04163 3.25207 0.120684 0.110220 -0.046961
4.68104 10.75323 4.45021 -0.083955 -0.083649 0.014756
3.82257 10.41277 5.49563 0.135571 0.160472 0.035521
2.89330 9.37849 5.36222 -0.129243 -0.110167 0.035057
2.80909 8.67967 4.17287 0.068665 0.041784 -0.065170
4.46388 12.20650 7.01577 0.238064 0.031444 0.007210
5.85675 12.30643 7.04422 -0.234869 -0.110956 -0.050193
6.43569 0.02842 7.61838 0.188242 0.073876 0.046087
5.62669 1.03291 8.14713 -0.194345 -0.003717 -0.020504
4.23026 0.94309 8.07312 0.186292 0.091275 0.052000
3.65850 13.22845 7.50224 -0.187838 -0.098364 -0.034329
7.18337 2.04445 9.84072 0.052005 -0.089728 0.037346
7.29917 3.41002 10.41126 0.048461 0.102386 0.086675
6.33771 4.22898 9.80598 0.068096 -0.238042 -0.032065
5.65310 3.43471 8.76594 -0.067249 0.061433 -0.059269
6.13031 5.55297 10.16062 0.019364 0.187850 0.081025
7.00741 6.03175 11.12821 -0.084211 -0.090559 -0.081578
7.98698 5.22011 11.71004 -0.052282 0.265329 0.042022
8.15975 3.88180 11.39756 0.010918 -0.178486 -0.050806
8.83933 6.07191 12.56520 0.049058 -0.025339 0.044900
7.19672 7.42204 11.61204 0.052753 -0.085327 0.058123
9.25926 8.52357 12.55683 0.132403 -0.045959 0.165967
10.26622 8.45860 0.06043 -0.144575 0.017949 -0.119543
11.25667 9.42819 0.08445 0.148864 0.008190 0.114445
11.22936 10.48044 12.64592 -0.140581 0.060109 -0.192673
10.18987 10.58760 11.71623 0.184058 -0.000517 0.136194
9.20933 9.60592 11.66760 -0.125446 0.023142 -0.113171
12.58205 11.91544 0.42386 0.045771 0.028744 0.015874
0.45100 12.04508 0.80034 -0.031731 -0.009645 -0.056795
0.76860 12.43967 2.10399 0.033122 0.015501 0.066691
13.20840 12.73698 2.99681 -0.028522 -0.005003 -0.028309
11.87349 12.71206 2.56704 0.047714 0.012501 0.052308
11.55556 12.28686 1.29507 -0.008163 -0.015542 -0.067466
12.55290 12.25208 5.28862 0.061932 0.052964 -0.001505
12.60979 12.96708 6.56800 -0.095753 -0.029078 0.122905
0.19435 0.48255 6.50529 0.015460 0.003848 -0.017286
0.67785 0.53659 5.08064 0.042736 0.029414 -0.047091
0.61679 1.16914 7.64097 -0.076685 -0.055465 0.033558
13.31750 0.96002 8.79100 0.092229 0.052302 -0.064541
12.15205 0.20075 8.76379 -0.040332 -0.015147 0.051878
11.78416 12.82443 7.67518 0.063331 -0.002939 -0.128327
11.45634 0.30452 10.05954 0.049260 0.019387 -0.036399
0.04773 1.48661 10.20499 -0.039039 0.015936 0.001224
11.92488 1.46632 12.21735 -0.046049 -0.002497 0.042263
10.57413 1.47923 12.61550 0.053695 -0.004063 -0.017088
10.21061 1.92113 0.41512 -0.024055 0.003899 0.019319
11.18334 2.38372 1.30270 0.050548 -0.011162 -0.019132
12.52888 2.35204 0.92755 -0.040494 0.010332 0.035372
12.90034 1.88466 13.14223 0.012802 -0.019547 -0.048481
9.78962 3.36743 3.06311 0.028454 -0.015494 0.083966
8.84058 4.00921 2.26134 0.003079 0.006212 -0.068547
7.77183 4.68742 2.85095 -0.014978 -0.014360 0.125929
7.64127 4.72533 4.23949 0.022617 -0.002165 -0.131391
8.58853 4.07024 5.03846 -0.035022 0.008886 0.066963
9.65088 3.38906 4.46023 0.020190 -0.006190 -0.071192
5.40735 5.34566 5.40357 -0.126402 -0.170009 -0.078919
5.13581 6.48369 6.35091 -0.102016 0.022265 0.067957
6.24476 7.33936 6.34511 -0.005856 -0.102114 -0.084294
7.18662 6.85221 5.31464 0.089146 0.073183 -0.029513
6.39427 8.41417 7.21473 -0.069506 0.044811 0.078247
5.32241 8.61773 8.07508 0.132176 -0.055684 -0.117470
4.16845 7.83189 8.02987 0.001076 0.077299 0.068463
4.04093 6.73313 7.18164 0.045590 -0.060250 -0.084296
3.16738 8.45293 8.94138 -0.104220 -0.047174 0.019270
5.12765 9.71227 9.04984 0.089943 0.128161 0.093860
3.06428 10.73360 10.01734 -0.196242 0.033810 -0.021804
1.69711 10.88558 9.74269 0.184787 -0.087484 0.007830
1.03016 12.05144 10.09773 -0.215965 0.075928 -0.012032
1.73144 13.13079 10.63988 0.216076 -0.014435 0.080157
3.06527 12.93566 11.02794 -0.202813 0.108005 -0.018500
3.72035 11.74134 10.74280 0.178013 -0.063203 0.035476
1.49270 3.63119 10.05701 -0.017524 0.000178 -0.014795
0.09180 3.05826 10.20934 0.005016 -0.026385 0.023637
12.56802 3.57779 9.22114 -0.059721 -0.058923 0.110236
12.96926 4.28252 8.14209 0.010052 0.091777 -0.136437
0.90663 4.51039 7.86316 -0.022653 -0.016461 0.003077
1.86131 4.16801 8.75695 0.039602 0.016061 0.006351
11.07791 5.83737 7.92943 -0.002617 0.051718 -0.052789
10.86941 6.96239 7.01433 0.129209 -0.162463 -0.102281
11.51743 6.67534 5.80112 -0.041872 0.029327 0.078457
12.30630 5.43547 5.99001 -0.002111 -0.013510 -0.026181
11.39444 7.49819 4.68528 0.070234 -0.101355 -0.048630
10.63582 8.63920 4.90027 -0.100406 0.123366 0.118498
10.11141 8.97473 6.15365 0.052767 -0.061210 -0.060773
10.18731 8.14139 7.25567 -0.077835 0.091403 0.105278
9.33233 10.21747 6.02950 0.068645 -0.076117 -0.099176
10.10078 9.61792 3.92243 -0.002190 0.011771 -0.045187
8.61647 11.63837 4.14574 -0.131695 -0.093168 -0.242178
7.82153 11.51930 2.99663 0.118073 0.062122 0.189758
7.02800 12.59016 2.59060 -0.133349 -0.020693 -0.174163
7.02793 0.37214 3.33739 0.149900 0.069260 0.250026
7.86894 0.50066 4.45425 -0.148504 -0.008462 -0.200900
8.66278 12.84483 4.84890 0.105147 0.088457 0.186456
5.58124 1.72253 1.94314 0.076601 -0.020169 -0.005970
4.39231 2.44535 2.04834 -0.084605 0.055258 0.008378
3.74958 2.85583 0.88348 0.044950 -0.029715 -0.053265
4.27799 2.53761 13.09771 -0.066933 0.039109 0.049827
5.46340 1.80899 13.01769 0.056886 -0.038970 -0.013756
6.13723 1.40631 0.70012 -0.062437 0.043015 0.018437
12.06082 6.84929 10.95278 -0.058737 -0.015669 -0.045176
3.39704 8.44835 1.83388 0.038276 0.030515 0.044219
6.18844 2.13716 8.83404 -0.002798 -0.036426 -0.030905
8.39867 7.40843 12.36628 -0.021767 0.007064 0.011829
13.38765 12.94964 4.39477 0.023271 0.007735 -0.008838
12.28268 1.04541 10.90367 0.001274 0.006684 0.000873
6.71654 5.60138 4.89408 0.003478 -0.005038 -0.009535
3.77009 9.61602 9.48246 0.006358 0.000265 0.020785
12.04834 5.00468 7.33483 -0.014490 -0.025304 0.018863
9.30807 10.52463 4.66554 0.010442 0.008255 0.042346
3.78424 11.03501 6.71971 -0.037043 -0.062985 -0.049782
12.16995 4.83028 12.11812 0.070920 0.253285 -0.054355
12.53208 8.95270 10.06623 0.042584 -0.196343 0.156567
3.09809 6.19649 2.44651 -0.062972 0.252754 -0.213697
3.32756 10.45622 0.60285 -0.078438 -0.322937 0.051774
12.25954 11.42417 12.63638 -0.029420 -0.029979 0.043928
7.76795 1.02833 10.18308 -0.113845 0.132383 -0.066295
4.79506 3.81097 7.97569 0.116200 -0.050167 0.096974
9.76180 5.70999 13.28056 -0.100969 0.037988 -0.070104
6.48193 8.39004 11.40189 0.011756 0.036271 0.006293
10.93877 2.75441 2.61653 -0.037641 0.015763 -0.005690
11.94209 11.21915 5.04751 0.025921 0.040404 0.002516
1.50956 1.27210 4.57706 -0.104424 -0.099308 0.064320
10.34628 13.24667 10.30870 -0.022369 0.004294 -0.013866
2.25514 3.70164 11.02700 0.026852 0.017029 0.012061
1.23253 1.01520 10.84498 -0.001696 -0.076302 -0.011508
4.70390 4.39576 5.11366 0.171649 0.208689 0.059184
8.18471 7.41130 4.87496 -0.155276 -0.089719 0.053139
2.02556 8.05416 9.15247 0.138122 0.024812 -0.028514
5.94235 10.55323 9.39292 -0.158156 -0.149533 -0.065749
6.19905 1.44261 3.14972 -0.000357 -0.032948 -0.076324
10.52373 5.63568 9.00840 0.003983 -0.044103 0.017670
13.05985 4.87620 5.21213 -0.003330 -0.013162 0.024563
8.77598 10.83266 6.93437 -0.048482 0.065353 0.049585
10.24292 9.63730 2.71399 -0.008722 0.002018 0.044490
1.35190 9.87706 11.91431 0.007775 -0.022603 0.017365
1.03941 5.22814 0.47120 -0.009826 -0.003531 -0.005545
5.23115 10.31209 2.41018 -0.043906 -0.018669 0.057255
5.39029 11.57260 4.54648 0.002106 0.002836 0.013086
2.21458 9.16282 6.19094 0.044757 0.013676 -0.060539
2.06723 7.89061 4.05678 -0.007135 -0.006869 -0.016115
6.49912 11.50020 6.69721 -0.012511 0.002804 -0.003547
7.52214 0.08831 7.70762 -0.097082 -0.012207 -0.006549
3.60687 1.72533 8.50152 0.028871 -0.018111 -0.005000
2.57843 13.08272 7.49487 0.094424 0.015462 0.002486
5.36592 6.17054 9.68818 0.050285 -0.010919 0.038202
8.94188 3.27540 11.85904 -0.059172 0.017446 -0.038052
10.28649 7.64926 0.78197 -0.005234 0.013933 -0.003152
12.03397 9.38372 0.84937 -0.051439 0.005400 -0.061513
10.14712 11.43514 11.03698 0.012563 0.018568 -0.021643
8.40335 9.69240 10.93541 0.078906 0.001021 0.058524
1.24737 11.78736 0.10219 0.004104 0.005781 0.007778
1.81115 12.47359 2.42312 -0.010370 -0.002687 0.000040
11.07614 13.00279 3.25055 0.003218 -0.000613 -0.003834
10.51610 12.21655 0.97730 0.010019 0.003254 0.000504
1.48095 1.83019 7.60959 0.011070 0.000558 0.009796
10.92005 12.15757 7.70618 0.013220 0.013068 -0.004063
9.80748 1.10843 11.93781 -0.001977 -0.005997 0.000930
9.16230 1.88147 0.71153 0.020072 -0.002741 -0.005151
13.28723 2.66917 1.64533 -0.000780 -0.003207 -0.001603
0.48744 1.84743 12.88584 -0.004059 -0.003037 0.004218
8.97142 4.04755 1.18272 0.003902 -0.002064 0.021770
7.05320 5.22142 2.22806 -0.006144 0.001856 -0.008879
8.49763 4.11917 6.12733 0.001510 -0.003278 -0.040148
10.40081 2.88606 5.07222 0.009672 0.000731 -0.000546
7.27004 9.06338 7.22318 -0.026327 -0.000147 0.015910
3.14370 6.11754 7.16490 0.026252 0.002278 -0.018658
1.12287 10.08399 9.28406 0.018771 0.021999 0.011227
13.42797 12.07496 9.93686 0.122385 -0.006559 0.021103
3.59283 0.33536 11.54400 -0.011098 -0.009531 -0.005095
4.76357 11.62117 11.03385 -0.103177 0.008095 -0.023193
13.22989 3.35304 11.21926 0.005051 0.020670 0.013164
11.50995 3.40883 9.42290 0.043714 0.008230 -0.005368
1.17882 4.98626 6.92073 -0.003948 -0.005398 -0.002133
2.91372 4.38279 8.57835 0.011717 -0.000245 -0.003670
11.82957 7.24925 3.71544 -0.018267 0.000540 0.039867
9.73479 8.38598 8.21996 0.032786 -0.010527 -0.080118
7.80297 10.58057 2.44417 -0.003313 -0.000489 0.002564
6.37039 12.47498 1.72611 0.061897 0.017419 0.085605
7.85234 1.43574 5.00818 -0.004595 0.025812 0.009746
9.29640 12.93703 5.73356 -0.074743 -0.007793 -0.105198
4.00403 2.69152 3.03868 0.011605 -0.001329 -0.026881
2.82893 3.43493 0.96057 -0.015621 0.016530 -0.000400
5.88312 1.53251 12.04912 -0.015452 0.007255 0.028724
7.07475 0.85793 0.62282 0.002607 0.001885 0.002581
11.27601 6.59770 10.34176 0.024280 0.005525 0.022191
3.75832 2.86273 12.19810 0.004851 -0.008090 0.008129
-----------------------------------------------------------------------------------
total drift: -0.038852 -0.036087 0.032497
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.3925750306 eV
energy without entropy= -1428.4413296748 energy(sigma->0) = -1428.40882658
d Force =-0.1001780E-01[-0.450E-01, 0.249E-01] d Energy =-0.1010156E-01 0.838E-04
d Force = 0.4474668E+02[ 0.446E+02, 0.449E+02] d Ewald = 0.4474654E+02 0.134E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 0.010102 1 .order 0.010018 -0.024923 0.044959
(g-gl).g = 0.331E-01 g.g = 0.336E-01 gl.gl = 0.451E-01
g(Force) = 0.336E-01 g(Stress)= 0.000E+00 ortho = 0.198E-03
gamma = 0.73464
trial = 0.73917
opt step = 0.26240 (harmonic = 0.26362) maximal distance =0.00282965
next E = -1428.407097 (d E = -0.00442)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.1142586E-01 (-0.1897915E+00)
number of electron 692.0000032 magnetization
augmentation part 29.5265818 magnetization
free energy = -0.142840400243E+04 energy without entropy= -0.142845255275E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) :-0.3679159E-02 (-0.5360101E-02)
number of electron 692.0000032 magnetization
augmentation part 29.5227655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8790
0.8790
free energy = -0.142840768159E+04 energy without entropy= -0.142845620469E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.5439220E-03 (-0.1581545E-03)
number of electron 692.0000032 magnetization
augmentation part 29.5268569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3559
0.9515 1.7602
free energy = -0.142840713767E+04 energy without entropy= -0.142845578326E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.5762818E-04 (-0.1233301E-03)
number of electron 692.0000032 magnetization
augmentation part 29.5283473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3568
2.1811 0.9447 0.9447
free energy = -0.142840708004E+04 energy without entropy= -0.142845592954E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1376808E-05 (-0.1923581E-04)
number of electron 692.0000032 magnetization
augmentation part 29.5264242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3308
2.3438 0.9329 1.0232 1.0232
free energy = -0.142840708142E+04 energy without entropy= -0.142845595989E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 764
total energy-change (2. order) :-0.1383829E-05 (-0.3121916E-05)
number of electron 692.0000032 magnetization
augmentation part 29.5264242 magnetization
free energy = -0.142840708280E+04 energy without entropy= -0.142845597191E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1030 2 -55.1908 3 -55.2115 4 -57.1294 5 -55.0494
6 -55.2568 7 -55.2718 8 -55.1544 9 -57.1934 10 -57.2176
11 -55.3013 12 -54.3862 13 -54.2688 14 -55.8177 15 -54.3206
16 -54.4373 17 -55.6297 18 -54.2109 19 -54.3074 20 -55.3484
21 -54.3635 22 -54.2017 23 -57.3749 24 -55.4848 25 -55.4810
26 -57.4215 27 -55.3853 28 -55.4916 29 -55.4554 30 -55.3025
31 -57.3543 32 -57.4050 33 -55.2690 34 -54.0738 35 -54.0306
36 -55.3869 37 -53.8288 38 -54.0956 39 -55.5333 40 -54.0991
41 -54.2677 42 -55.2161 43 -54.2284 44 -54.0884 45 -57.2694
46 -55.2931 47 -55.3743 48 -57.2630 49 -55.2390 50 -55.4440
51 -55.2121 52 -55.1600 53 -56.9006 54 -57.4464 55 -55.3287
56 -54.1631 57 -54.2512 58 -55.6554 59 -54.1333 60 -54.2293
61 -55.9397 62 -54.3429 63 -54.5197 64 -55.3606 65 -54.6280
66 -54.4710 67 -57.1720 68 -55.3483 69 -55.3523 70 -57.2452
71 -55.1910 72 -55.2955 73 -55.3380 74 -55.2699 75 -57.2800
76 -57.1355 77 -55.2600 78 -54.1231 79 -54.1808 80 -55.7064
81 -54.0891 82 -54.1405 83 -56.4022 84 -54.9666 85 -54.9744
86 -55.9886 87 -55.1414 88 -54.5777 89 -57.8277 90 -55.5500
91 -55.5546 92 -57.6683 93 -55.3628 94 -55.3890 95 -55.3719
96 -55.3541 97 -57.3057 98 -57.2456 99 -55.3965 100 -54.4984
101 -54.3884 102 -55.8155 103 -54.2667 104 -54.4744 105 -55.4175
106 -53.7429 107 -53.8082 108 -53.6121 109 -53.9427 110 -54.0083
111 -70.2209 112 -70.5690 113 -70.8684 114 -70.8304 115 -70.6478
116 -70.5236 117 -70.5537 118 -70.6606 119 -71.1454 120 -70.7641
121 -77.2293 122 -75.8023 123 -75.7754 124 -75.8964 125 -75.9577
126 -76.8227 127 -76.0547 128 -76.1498 129 -76.1025 130 -76.1189
131 -77.2645 132 -76.0541 133 -75.8997 134 -75.4866 135 -75.7083
136 -77.1651 137 -75.8032 138 -75.9857 139 -75.9701 140 -75.8476
141 -77.0933 142 -76.6590 143 -76.3976 144 -76.0319 145 -75.9415
146 -37.9167 147 -38.0699 148 -37.5756 149 -37.5906 150 -37.7088
151 -37.7217 152 -37.4455 153 -37.4656 154 -37.7106 155 -37.6063
156 -38.3786 157 -38.1798 158 -37.2411 159 -37.3698 160 -36.9122
161 -37.2411 162 -37.2939 163 -37.3794 164 -37.5398 165 -37.3983
166 -38.2497 167 -38.0798 168 -37.2071 169 -37.6775 170 -37.3679
171 -37.3917 172 -37.5796 173 -37.6867 174 -37.9963 175 -37.8292
176 -38.1428 177 -38.2300 178 -37.2276 179 -37.6350 180 -37.3303
181 -37.1581 182 -37.8341 183 -38.0688 184 -38.1471 185 -37.7085
186 -38.2948 187 -38.3285 188 -37.6661 189 -37.7023 190 -37.5602
191 -37.7740 192 -36.8365 193 -37.0024 194 -37.3006 195 -37.5405
196 -39.7949 197 -36.7755
E-fermi : -0.3424 XC(G=0): -7.3917 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9489 2.00000
2 -22.6745 2.00000
3 -22.6552 2.00000
4 -22.5911 2.00000
5 -22.5887 2.00000
6 -22.5395 2.00000
7 -22.5340 2.00000
8 -22.5039 2.00000
9 -22.4204 2.00000
10 -22.4014 2.00000
11 -22.3565 2.00000
12 -22.3453 2.00000
13 -22.3133 2.00000
14 -22.2534 2.00000
15 -22.1751 2.00000
16 -22.0563 2.00000
17 -22.0454 2.00000
18 -21.9383 2.00000
19 -21.8860 2.00000
20 -21.8399 2.00000
21 -21.8361 2.00000
22 -21.8108 2.00000
23 -21.7595 2.00000
24 -21.6931 2.00000
25 -21.4453 2.00000
26 -20.2518 2.00000
27 -19.9336 2.00000
28 -19.8684 2.00000
29 -19.8636 2.00000
30 -19.7357 2.00000
31 -19.6971 2.00000
32 -19.6869 2.00000
33 -19.6676 2.00000
34 -19.6291 2.00000
35 -19.3303 2.00000
36 -18.1401 2.00000
37 -18.0785 2.00000
38 -17.9307 2.00000
39 -17.9032 2.00000
40 -17.7040 2.00000
41 -17.2534 2.00000
42 -17.0951 2.00000
43 -17.0794 2.00000
44 -16.9384 2.00000
45 -16.8627 2.00000
46 -16.8051 2.00000
47 -16.7268 2.00000
48 -16.6472 2.00000
49 -16.5515 2.00000
50 -16.3614 2.00000
51 -15.9855 2.00000
52 -15.9157 2.00000
53 -15.8229 2.00000
54 -15.7107 2.00000
55 -15.5762 2.00000
56 -15.3245 2.00000
57 -15.2549 2.00000
58 -15.2332 2.00000
59 -15.0426 2.00000
60 -14.9637 2.00000
61 -14.9470 2.00000
62 -14.7435 2.00000
63 -14.7137 2.00000
64 -14.6825 2.00000
65 -14.3807 2.00000
66 -14.3002 2.00000
67 -14.2522 2.00000
68 -14.1821 2.00000
69 -14.1559 2.00000
70 -14.1338 2.00000
71 -14.0459 2.00000
72 -13.9873 2.00000
73 -13.9441 2.00000
74 -13.9322 2.00000
75 -13.8856 2.00000
76 -13.8274 2.00000
77 -13.6640 2.00000
78 -13.5985 2.00000
79 -13.4431 2.00000
80 -13.3359 2.00000
81 -13.0007 2.00000
82 -12.8767 2.00000
83 -12.8578 2.00000
84 -12.7715 2.00000
85 -12.6136 2.00000
86 -12.5360 2.00000
87 -12.5238 2.00000
88 -12.4564 2.00000
89 -12.3986 2.00000
90 -12.2380 2.00000
91 -12.1391 2.00000
92 -11.9716 2.00000
93 -11.9510 2.00000
94 -11.7039 2.00000
95 -11.6815 2.00000
96 -11.5758 2.00000
97 -11.4268 2.00000
98 -11.4056 2.00000
99 -11.2791 2.00000
100 -11.1806 2.00000
101 -11.1294 2.00000
102 -11.0264 2.00000
103 -11.0009 2.00000
104 -10.9578 2.00000
105 -10.9320 2.00000
106 -10.8551 2.00000
107 -10.7935 2.00000
108 -10.6453 2.00000
109 -10.6086 2.00000
110 -10.5240 2.00000
111 -10.5036 2.00000
112 -10.4827 2.00000
113 -10.3744 2.00000
114 -10.3355 2.00000
115 -10.2887 2.00000
116 -10.2320 2.00000
117 -10.2259 2.00000
118 -10.1570 2.00000
119 -10.1383 2.00000
120 -10.0569 2.00000
121 -10.0099 2.00000
122 -9.9631 2.00000
123 -9.8753 2.00000
124 -9.7543 2.00000
125 -9.6661 2.00000
126 -9.5259 2.00000
127 -9.4248 2.00000
128 -9.3746 2.00000
129 -9.2778 2.00000
130 -9.1718 2.00000
131 -9.1351 2.00000
132 -9.0727 2.00000
133 -9.0552 2.00000
134 -9.0008 2.00000
135 -8.9082 2.00000
136 -8.8159 2.00000
137 -8.7742 2.00000
138 -8.7569 2.00000
139 -8.7399 2.00000
140 -8.6600 2.00000
141 -8.6484 2.00000
142 -8.4199 2.00000
143 -8.3554 2.00000
144 -8.3026 2.00000
145 -8.2361 2.00000
146 -8.1028 2.00000
147 -8.0642 2.00000
148 -8.0466 2.00000
149 -7.9812 2.00000
150 -7.8680 2.00000
151 -7.8265 2.00000
152 -7.8115 2.00000
153 -7.7562 2.00000
154 -7.7457 2.00000
155 -7.6752 2.00000
156 -7.6301 2.00000
157 -7.5885 2.00000
158 -7.5317 2.00000
159 -7.4844 2.00000
160 -7.3852 2.00000
161 -7.3495 2.00000
162 -7.3008 2.00000
163 -7.2567 2.00000
164 -7.1728 2.00000
165 -7.1511 2.00000
166 -7.1126 2.00000
167 -7.1036 2.00000
168 -7.0838 2.00000
169 -7.0742 2.00000
170 -7.0671 2.00000
171 -7.0053 2.00000
172 -6.9844 2.00000
173 -6.9715 2.00000
174 -6.9628 2.00000
175 -6.9235 2.00000
176 -6.8891 2.00000
177 -6.8660 2.00000
178 -6.8428 2.00000
179 -6.8113 2.00000
180 -6.7775 2.00000
181 -6.7677 2.00000
182 -6.7513 2.00000
183 -6.7009 2.00000
184 -6.6944 2.00000
185 -6.6439 2.00000
186 -6.6397 2.00000
187 -6.6110 2.00000
188 -6.5923 2.00000
189 -6.5447 2.00000
190 -6.5273 2.00000
191 -6.4744 2.00000
192 -6.4311 2.00000
193 -6.4127 2.00000
194 -6.3940 2.00000
195 -6.3529 2.00000
196 -6.3336 2.00000
197 -6.3291 2.00000
198 -6.3115 2.00000
199 -6.2914 2.00000
200 -6.2448 2.00000
201 -6.2265 2.00000
202 -6.1811 2.00000
203 -6.1518 2.00000
204 -6.1339 2.00000
205 -6.1057 2.00000
206 -6.0773 2.00000
207 -6.0650 2.00000
208 -6.0532 2.00000
209 -6.0036 2.00000
210 -5.9868 2.00000
211 -5.9610 2.00000
212 -5.9495 2.00000
213 -5.9053 2.00000
214 -5.8956 2.00000
215 -5.8706 2.00000
216 -5.8643 2.00000
217 -5.8440 2.00000
218 -5.8199 2.00000
219 -5.8107 2.00000
220 -5.7790 2.00000
221 -5.7530 2.00000
222 -5.7251 2.00000
223 -5.7073 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3810.91434 27.23914 -3012.81341 -198.50130 2246.29814 1112.37397
Hartree 5989.37159 9628.09156 6486.00868 -320.24275 1141.78854 201.90017
E(xc) -2773.23959 -2775.37380 -2772.93420 0.99699 5.77536 4.87776
Local -10815.44400-18389.02442-12168.86711 545.49956 -3316.57709 -1234.87233
n-local -1260.75813 -1259.88982 -1258.63832 -8.01163 -0.27549 -5.22144
augment 136.94255 139.31755 140.68944 -0.37965 2.29798 0.26070
Kinetic 11611.12875 11716.13225 11665.56231 -18.20634 -79.07014 -74.61775
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0956218 -8.6900031 -16.1750736 1.1548662 0.2372973 4.7010929
in kB -11.9202875 -5.7244418 -10.6551479 0.7607551 0.1563169 3.0967921
external PRESSURE = -9.4332924 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.734E+02 0.116E+02 0.167E+00 -.792E+02 -.125E+02 0.952E+00 0.573E+01 0.805E+00 -.112E+01 -.287E-03 -.348E-03 -.312E-04
-.338E+02 -.270E+02 0.654E+02 0.353E+02 0.295E+02 -.705E+02 -.153E+01 -.247E+01 0.515E+01 -.242E-03 -.130E-03 -.411E-03
-.412E+02 -.185E+02 0.138E+02 0.470E+02 0.196E+02 -.148E+02 -.577E+01 -.111E+01 0.983E+00 0.365E-03 -.218E-03 -.931E-05
-.410E+02 0.216E+02 0.635E+02 0.433E+02 -.230E+02 -.687E+02 -.233E+01 0.134E+01 0.525E+01 -.223E-03 -.210E-04 0.953E-04
0.243E+02 -.178E+02 -.570E+02 -.267E+02 0.192E+02 0.623E+02 0.241E+01 -.136E+01 -.522E+01 0.461E-04 0.602E-04 -.137E-03
0.229E+02 0.498E+02 0.550E+02 -.230E+02 -.548E+02 -.580E+02 0.483E-01 0.504E+01 0.302E+01 0.469E-03 0.415E-03 -.110E-03
0.380E+02 0.216E+02 0.613E+02 -.415E+02 -.222E+02 -.659E+02 0.352E+01 0.623E+00 0.463E+01 0.274E-03 0.485E-03 -.608E-04
0.680E-01 -.459E+02 -.372E+02 -.192E+00 0.510E+02 0.402E+02 0.110E+00 -.507E+01 -.297E+01 -.137E-03 -.142E-03 -.215E-03
-.277E+02 -.341E+02 -.466E+02 0.310E+02 0.346E+02 0.514E+02 -.333E+01 -.484E+00 -.476E+01 -.118E-03 0.110E-03 -.212E-03
0.381E+02 -.157E+02 -.444E+02 -.401E+02 0.171E+02 0.497E+02 0.209E+01 -.135E+01 -.534E+01 0.238E-03 -.319E-03 0.491E-04
0.439E+02 -.290E+02 -.179E+02 -.488E+02 0.321E+02 0.184E+02 0.485E+01 -.308E+01 -.432E+00 0.246E-03 -.408E-03 0.140E-03
-.144E+02 0.259E+02 0.247E+02 0.166E+02 -.274E+02 -.297E+02 -.221E+01 0.150E+01 0.507E+01 0.771E-04 -.241E-03 0.210E-04
-.398E+02 0.357E+02 0.208E+02 0.447E+02 -.386E+02 -.213E+02 -.495E+01 0.292E+01 0.471E+00 -.535E-04 -.180E-03 0.153E-03
0.562E+02 0.216E+01 0.315E+02 -.617E+02 -.399E+01 -.358E+02 0.557E+01 0.182E+01 0.430E+01 -.106E-03 0.110E-03 0.736E-04
0.914E+01 -.182E+02 0.175E+02 -.121E+02 0.200E+02 -.224E+02 0.290E+01 -.183E+01 0.485E+01 0.230E-03 -.269E-03 0.104E-03
-----------------------------------------------------------------------------------------------
0.862E+01 0.494E+01 0.607E+02 -.187E-12 0.828E-12 -.671E-12 -.868E+01 -.497E+01 -.607E+02 0.772E-02 0.512E-02 0.179E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59930 5.95552 11.86959 -0.036805 0.020178 -0.031085
0.29533 6.65221 12.46504 0.017184 -0.005534 0.019701
0.38486 7.92639 11.88578 0.008377 -0.008937 0.013993
12.77569 8.04494 10.85488 -0.029473 -0.043878 -0.006887
1.30961 8.86681 12.32383 0.006420 -0.010218 0.012424
2.12144 8.44940 13.37247 -0.011451 0.009938 -0.025025
2.04564 7.16569 0.46159 -0.009892 0.000751 -0.020898
1.13564 6.21676 0.01380 -0.000687 0.002918 -0.002952
2.89686 7.13054 1.67760 0.013144 0.003248 0.014633
3.01671 9.27788 0.74284 0.014158 -0.006984 0.002376
3.65908 9.02031 3.10916 -0.016356 -0.009614 0.016639
4.59438 10.04196 3.25151 0.010422 0.014898 -0.000156
4.67946 10.75157 4.45030 -0.003390 -0.008406 -0.007391
3.82363 10.41501 5.49708 0.013109 -0.004720 -0.026797
2.89306 9.37869 5.36336 -0.021046 -0.026129 -0.013744
2.81083 8.68132 4.17323 -0.004663 -0.007289 -0.019598
4.46576 12.20729 7.01588 0.027441 0.000307 0.005108
5.85436 12.30698 7.04482 -0.022162 -0.024219 -0.011299
6.43692 0.03022 7.61939 0.015819 -0.021951 -0.009690
5.62551 1.03337 8.14700 -0.038095 -0.012843 -0.011345
4.23237 0.94272 8.07288 0.005336 0.004388 0.004667
3.65718 13.22734 7.50202 -0.020315 -0.015181 -0.003612
7.18305 2.04642 9.84110 -0.004205 -0.008309 -0.001259
7.29928 3.41214 10.41261 0.013580 -0.009036 0.006844
6.33773 4.22639 9.80543 0.028953 -0.036427 0.008421
5.65248 3.43435 8.76551 0.006438 -0.001668 -0.003878
6.13083 5.55278 10.16091 0.009662 0.015015 0.009701
7.00682 6.02938 11.12661 -0.012641 0.022971 0.010349
7.98742 5.22273 11.71011 -0.031037 0.047417 0.000542
8.15963 3.88199 11.39709 -0.002579 -0.006356 0.002556
8.84027 6.07255 12.56468 -0.013288 -0.003413 0.006787
7.19793 7.41910 11.61155 0.006923 -0.026394 0.031923
9.26055 8.52208 12.55697 0.016308 0.010883 0.035233
10.26515 8.45895 0.05834 -0.007586 0.020594 0.000288
11.25739 9.42804 0.08562 0.026530 0.013764 0.001823
11.22726 10.48016 12.64540 -0.005251 0.012990 -0.038712
10.19045 10.58599 11.71852 0.030742 0.016053 -0.000984
9.20790 9.60472 11.66694 0.001331 0.025952 -0.008000
12.58171 11.91453 0.42428 0.018966 0.023768 -0.004942
0.45016 12.04486 0.79972 0.010272 0.004188 -0.001435
0.76852 12.43999 2.10431 0.010852 -0.002432 0.006636
13.20801 12.73704 2.99630 0.004537 -0.000022 0.007317
11.87396 12.71221 2.56737 0.002158 -0.002093 -0.001047
11.55530 12.28661 1.29477 0.001381 -0.001307 -0.019288
12.55428 12.25366 5.28907 0.030108 0.029528 0.010555
12.60957 12.96717 6.56987 -0.018424 -0.014195 -0.006828
0.19446 0.48216 6.50525 -0.011751 -0.007978 -0.003061
0.67729 0.53583 5.08055 -0.008126 -0.008780 -0.007482
0.61500 1.16853 7.64086 -0.000791 -0.011330 0.002115
13.31764 0.96114 8.79032 0.010321 -0.006721 -0.013735
12.15179 0.20089 8.76472 0.002585 -0.007497 -0.008089
11.78524 12.82466 7.67473 0.009834 0.008499 -0.018110
11.45728 0.30488 10.05972 0.008994 0.005788 -0.015472
0.04779 1.48543 10.20444 -0.021247 0.047483 0.004549
11.92460 1.46661 12.21767 -0.009629 -0.008163 0.005448
10.57470 1.47937 12.61559 0.004334 -0.003544 -0.003905
10.21044 1.92117 0.41532 -0.001094 0.000401 0.000411
11.18340 2.38367 1.30267 0.009055 -0.005784 -0.004886
12.52797 2.35198 0.92780 0.009083 0.000877 -0.002577
12.90004 1.88457 13.14169 0.011465 -0.001398 -0.000059
9.78953 3.36736 3.06350 -0.000864 0.003647 0.021490
8.84036 4.00926 2.26097 0.010041 -0.000874 -0.012218
7.77211 4.68753 2.85253 -0.001179 -0.014677 0.001112
7.64245 4.72626 4.23862 -0.015492 -0.002184 -0.007689
8.58821 4.07078 5.03912 -0.003420 -0.009725 0.001507
9.65025 3.38923 4.45954 0.015900 -0.004131 -0.005547
5.40767 5.34700 5.40450 -0.014473 -0.031160 -0.033028
5.13505 6.48474 6.35246 -0.014424 -0.007934 -0.004922
6.24507 7.33809 6.34467 -0.013365 -0.024980 -0.020509
7.18754 6.85244 5.31504 -0.012297 -0.018521 -0.016316
6.39324 8.41354 7.21496 -0.004183 -0.003737 -0.006008
5.32328 8.61705 8.07353 0.021135 -0.003749 -0.007088
4.16831 7.83336 8.03134 0.013681 0.004625 -0.001336
4.04190 6.73382 7.18199 -0.003561 -0.000722 -0.007045
3.16675 8.45421 8.94190 -0.003024 -0.023838 -0.005006
5.12744 9.71225 9.04931 0.004137 0.005738 0.025737
3.06319 10.73399 10.01685 -0.045643 0.022544 0.008928
1.69904 10.88582 9.74350 0.011468 -0.002544 0.000812
1.02848 12.05195 10.09738 -0.015700 0.021356 0.005005
1.73316 13.12999 10.63941 0.028861 -0.013398 0.023059
3.06327 12.93513 11.02666 -0.016720 0.020642 0.009817
3.72185 11.74017 10.74228 0.008641 0.018615 0.018519
1.49236 3.63006 10.05664 -0.001973 0.014912 0.005491
0.09182 3.05703 10.20871 0.005879 -0.018652 0.013901
12.56751 3.57670 9.22104 -0.006779 0.010065 0.020670
12.96846 4.28431 8.14097 0.004196 -0.002016 -0.018980
0.90559 4.51020 7.86350 0.013709 -0.005812 -0.003109
1.86094 4.16787 8.75727 0.013835 0.009210 -0.003106
11.07780 5.83893 7.92945 0.000633 0.007139 -0.023949
10.87041 6.96190 7.01325 0.019903 -0.041792 -0.000525
11.51659 6.67671 5.80152 0.008432 -0.020463 0.018014
12.30564 5.43716 5.98993 -0.002868 -0.019014 -0.003541
11.39431 7.49802 4.68531 0.009275 -0.015497 -0.003648
10.63472 8.64012 4.90113 -0.012967 0.022761 0.025521
10.11173 8.97311 6.15305 0.001841 0.009199 0.001207
10.18680 8.14186 7.25621 0.004275 -0.007729 0.012389
9.33322 10.21614 6.02873 0.020781 -0.022921 -0.014656
10.10066 9.61853 3.92244 0.006428 -0.012424 -0.007325
8.61614 11.63674 4.14471 -0.034720 0.023486 -0.042225
7.82281 11.52105 2.99936 -0.004435 0.013959 -0.000428
7.02693 12.58974 2.58917 -0.015626 0.012383 -0.010009
7.02929 0.37113 3.33874 0.018833 0.020034 0.045468
7.86822 0.49796 4.45168 -0.017009 0.028600 -0.007206
8.66408 12.84401 4.85048 -0.004828 0.036634 0.011042
5.58245 1.72135 1.94358 -0.007886 0.026169 -0.013734
4.39259 2.44534 2.04867 -0.027745 0.016081 -0.005964
3.75094 2.85501 0.88333 -0.009717 0.004865 -0.014490
4.27782 2.53775 13.09818 -0.011358 0.005761 0.004351
5.46381 1.80876 13.01753 0.002828 -0.004626 0.003825
6.13630 1.40682 0.70018 -0.008650 0.007473 0.005535
12.06088 6.84937 10.95233 -0.021386 0.000066 -0.017379
3.39736 8.44847 1.83456 0.013669 0.008459 0.011801
6.18783 2.13703 8.83366 0.003533 0.004162 -0.005806
8.39986 7.40755 12.36448 -0.017716 0.009081 0.031784
13.38796 12.94982 4.39458 0.008076 0.002615 0.001073
12.28315 1.04645 10.90329 -0.020357 -0.013012 0.013362
6.71698 5.60112 4.89483 0.022769 0.031652 -0.011198
3.76953 9.61690 9.48189 0.004418 -0.010365 0.019147
12.04867 5.00642 7.33530 -0.036193 -0.008517 -0.001135
9.30916 10.52448 4.66570 -0.015072 0.012529 0.016094
3.78356 11.03544 6.71813 0.011340 0.015037 0.035290
12.17166 4.83473 12.11651 0.000986 0.034167 0.002285
12.53152 8.94964 10.06800 0.022187 -0.037997 0.037602
3.09848 6.20058 2.44453 -0.023704 0.030885 -0.041496
3.32615 10.45108 0.60336 -0.005957 -0.042656 0.015880
12.25866 11.42254 12.63754 -0.019417 -0.007416 0.008915
7.76733 1.03261 10.18284 -0.031654 -0.012633 -0.020035
4.79550 3.80933 7.97584 0.035243 0.001390 0.029781
9.76130 5.71164 13.28043 -0.029345 -0.003633 -0.020966
6.48213 8.38661 11.40156 0.015420 0.042401 0.009644
10.93788 2.75485 2.61627 -0.006996 0.001555 -0.001163
11.94326 11.22119 5.04803 0.004122 0.004425 -0.005030
1.50753 1.27042 4.57702 -0.010429 -0.014780 0.019093
10.34719 13.24659 10.30967 -0.010917 0.008216 -0.018345
2.25471 3.70147 11.02715 0.011866 0.009190 -0.004436
1.23221 1.01348 10.84343 0.023062 -0.041718 0.015597
4.70624 4.39956 5.11521 0.015438 0.007252 -0.001393
8.18420 7.40964 4.87444 -0.053420 -0.017806 0.021549
2.02634 8.05586 9.15272 0.033423 -0.014626 -0.010542
5.94144 10.55042 9.39147 -0.035357 -0.007149 -0.001229
6.19884 1.44054 3.14853 0.030807 -0.021689 -0.006275
10.52340 5.63632 9.00866 0.014836 -0.027655 -0.014519
13.05878 4.87786 5.21243 0.015029 -0.026899 0.002084
8.77667 10.83139 6.93500 -0.015581 0.029131 -0.012295
10.24272 9.63730 2.71447 -0.002460 0.003044 0.006538
1.35112 9.87339 11.91516 0.013243 0.016734 0.005825
1.04037 5.23195 0.46995 -0.015713 -0.028120 0.001724
5.23028 10.31145 2.41067 -0.003607 0.002206 0.013942
5.38871 11.57091 4.54573 0.009291 0.010302 0.014486
2.21540 9.16332 6.19055 0.005564 -0.002077 -0.018090
2.06898 7.89238 4.05758 -0.014563 -0.014047 -0.016667
6.49870 11.50279 6.69844 -0.009732 -0.021074 -0.012828
7.52087 0.08809 7.70710 -0.013600 -0.001619 0.004500
3.60712 1.72279 8.49988 0.019236 0.016095 0.014626
2.57922 13.08296 7.49489 0.026596 0.003768 0.000879
5.36724 6.16736 9.68846 0.000686 0.042497 0.011934
8.94045 3.27839 11.85863 -0.004022 -0.038208 -0.010627
10.28745 7.65103 0.78080 -0.016330 -0.005620 0.002621
12.03335 9.38388 0.84881 -0.007908 -0.000641 -0.012952
10.14596 11.43307 11.03832 0.022252 0.019079 -0.013011
8.40383 9.69222 10.93649 0.021385 0.004090 0.005690
1.24720 11.78735 0.10232 0.000962 0.003618 0.003216
1.81082 12.47358 2.42291 0.000291 -0.000996 0.004393
11.07624 13.00257 3.25016 0.000133 0.003054 0.004858
10.51581 12.21648 0.97733 0.009117 0.002620 0.000300
1.47938 1.82920 7.60914 0.015812 0.005719 0.011708
10.92129 12.15879 7.70665 -0.004897 -0.006883 -0.009608
9.80764 1.10879 11.93808 0.002686 -0.004904 0.001052
9.16260 1.88177 0.71169 0.005826 -0.004602 -0.003617
13.28693 2.66906 1.64474 -0.000126 -0.001354 0.003937
0.48724 1.84756 12.88584 -0.003801 -0.003029 0.002538
8.97143 4.04744 1.18289 0.000937 0.000879 0.006153
7.05414 5.22085 2.22813 -0.010002 0.004435 0.000705
8.49798 4.11907 6.12706 -0.004694 0.000178 -0.011460
10.39992 2.88644 5.07227 0.009584 -0.000167 -0.005603
7.26891 9.06132 7.22212 -0.002121 0.024817 0.022716
3.14504 6.11941 7.16590 -0.000981 -0.022783 -0.023086
1.12305 10.08663 9.28528 0.013525 -0.015500 -0.006311
13.42924 12.07498 9.93692 0.026849 -0.003987 0.006935
3.59269 0.33258 11.54290 -0.010893 0.018701 0.003727
4.76244 11.62187 11.03353 -0.021156 -0.006272 -0.003264
13.22971 3.35186 11.21804 0.002961 0.024288 0.028067
11.51015 3.40919 9.42247 0.013215 -0.001835 0.003814
1.17890 4.98606 6.92142 -0.004048 -0.002414 -0.003808
2.91317 4.38276 8.57880 0.015491 0.001185 -0.007471
11.82887 7.25032 3.71681 0.005231 -0.016087 -0.006704
9.73570 8.38495 8.21872 -0.001512 0.012387 -0.012470
7.80250 10.58379 2.44487 0.005798 -0.020153 0.006063
6.37084 12.47549 1.72696 0.014239 -0.000690 0.016761
7.85322 1.43233 5.00740 -0.013911 0.029083 -0.001872
9.29578 12.93666 5.73259 -0.019224 0.002616 -0.025495
4.00425 2.69107 3.03843 0.003187 0.004485 -0.010672
2.82977 3.43398 0.96045 -0.007128 0.012223 -0.000067
5.88271 1.53285 12.04942 -0.001002 -0.001363 0.006641
7.07378 0.85838 0.62295 0.007277 -0.000964 -0.000042
11.27588 6.59825 10.34152 0.026241 0.000553 0.024119
3.75906 2.86264 12.19821 -0.004545 -0.003749 0.006917
-----------------------------------------------------------------------------------
total drift: -0.051905 -0.023352 0.033080
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4070827995 eV
energy without entropy= -1428.4559719128 energy(sigma->0) = -1428.42337917
d Force = 0.1446317E-01[-0.721E-04, 0.290E-01] d Energy = 0.1450777E-01-0.446E-04
d Force =-0.2883047E+02[-0.289E+02,-0.288E+02] d Ewald =-0.2883043E+02-0.378E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.1164055E-02 (-0.4866150E-01)
number of electron 692.0000031 magnetization
augmentation part 29.5246985 magnetization
free energy = -0.142840824547E+04 energy without entropy= -0.142845712245E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) :-0.9767583E-03 (-0.1272183E-02)
number of electron 692.0000031 magnetization
augmentation part 29.5241838 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9015
0.9015
free energy = -0.142840922223E+04 energy without entropy= -0.142845816933E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.8365379E-04 (-0.4833942E-04)
number of electron 692.0000031 magnetization
augmentation part 29.5236254 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
1.0732 1.5631
free energy = -0.142840913858E+04 energy without entropy= -0.142845813770E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.2038387E-04 (-0.1695261E-04)
number of electron 692.0000031 magnetization
augmentation part 29.5239964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3499
2.2164 0.9167 0.9167
free energy = -0.142840911819E+04 energy without entropy= -0.142845815341E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) : 0.1962784E-05 (-0.3031926E-05)
number of electron 692.0000031 magnetization
augmentation part 29.5239964 magnetization
free energy = -0.142840911623E+04 energy without entropy= -0.142845826081E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1076 2 -55.1885 3 -55.2085 4 -57.1326 5 -55.0481
6 -55.2548 7 -55.2698 8 -55.1539 9 -57.1951 10 -57.2183
11 -55.3047 12 -54.3887 13 -54.2736 14 -55.8169 15 -54.3245
16 -54.4406 17 -55.6250 18 -54.2069 19 -54.3054 20 -55.3456
21 -54.3622 22 -54.1976 23 -57.3743 24 -55.4856 25 -55.4815
26 -57.4213 27 -55.3884 28 -55.4939 29 -55.4571 30 -55.3057
31 -57.3555 32 -57.4014 33 -55.2696 34 -54.0759 35 -54.0309
36 -55.3883 37 -53.8290 38 -54.0963 39 -55.5350 40 -54.1006
41 -54.2694 42 -55.2182 43 -54.2304 44 -54.0895 45 -57.2694
46 -55.2946 47 -55.3757 48 -57.2642 49 -55.2411 50 -55.4461
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3812.96033 25.44844 -3015.66026 -197.12690 2244.71091 1112.09999
Hartree 5987.95426 9625.38999 6484.18541 -320.10548 1141.71622 201.81899
E(xc) -2773.14740 -2775.26417 -2772.84517 1.00167 5.77083 4.87619
Local -10812.05636-18384.33116-12164.52123 544.24118 -3315.24796 -1234.48042
n-local -1260.63448 -1259.67925 -1258.52366 -8.02277 -0.23290 -5.22558
augment 136.96040 139.30978 140.72063 -0.38375 2.30705 0.26116
Kinetic 11610.91875 11714.62431 11665.56460 -18.39125 -79.08254 -74.63834
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1476261 -9.6845248 -16.2621275 1.2127045 -0.0583984 4.7119910
in kB -11.9545447 -6.3795718 -10.7124937 0.7988554 -0.0384693 3.1039711
external PRESSURE = -9.6822034 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.864E+01 0.515E+01 0.605E+02 0.180E-11 0.700E-12 0.799E-12 -.866E+01 -.517E+01 -.605E+02 -.230E-01 -.927E-03 -.903E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59774 5.95565 11.86863 0.022663 0.001685 0.028119
0.29560 6.65205 12.46534 -0.023604 -0.020250 -0.005485
0.38530 7.92608 11.88637 -0.023754 -0.010473 -0.012813
12.77461 8.04373 10.85447 0.041185 -0.007596 0.036965
1.30990 8.86720 12.32388 -0.006233 0.021269 -0.014561
2.12149 8.44963 13.37194 0.005643 -0.000865 -0.000821
2.04525 7.16557 0.46069 0.022928 0.003574 0.021388
1.13558 6.21591 0.01411 -0.008770 -0.017440 0.001266
2.89720 7.13031 1.67799 -0.020171 0.049257 -0.057845
3.01735 9.27810 0.74284 -0.000116 -0.025239 0.001035
3.65881 9.02026 3.10960 0.003478 0.004548 -0.008732
4.59451 10.04233 3.25167 -0.003100 -0.005635 -0.009472
4.67981 10.75179 4.45004 0.008169 0.011384 0.004363
3.82373 10.41422 5.49583 -0.006182 0.024632 0.064836
2.89248 9.37782 5.36261 0.002634 0.005316 -0.000865
2.81018 8.68062 4.17252 -0.015475 -0.013976 -0.006300
4.46607 12.20708 7.01601 0.003309 0.016174 0.011694
5.85436 12.30607 7.04430 0.001424 -0.022565 -0.010556
6.43706 0.02902 7.61880 -0.011603 0.020603 0.010271
5.62467 1.03284 8.14668 0.017474 -0.013867 -0.009187
4.23193 0.94296 8.07310 -0.005855 0.000579 0.003083
3.65693 13.22718 7.50197 0.018666 -0.000403 0.001589
7.18301 2.04560 9.84095 -0.002615 -0.016868 -0.003231
7.29967 3.41125 10.41244 0.027171 0.008223 0.029538
6.33862 4.22600 9.80585 0.003749 0.007027 0.000567
5.65286 3.43440 8.76552 0.049971 -0.008875 0.038840
6.13098 5.55330 10.16113 -0.002789 0.017649 -0.000467
7.00659 6.03078 11.12739 -0.040373 -0.015709 -0.022048
7.98633 5.22345 11.71010 0.005365 -0.006222 0.013209
8.15959 3.88174 11.39730 0.003434 0.000951 0.007836
8.83958 6.07226 12.56504 -0.034762 0.020903 -0.008920
7.19779 7.41913 11.61268 -0.041662 0.098280 0.021471
9.26069 8.52285 12.55802 -0.004547 0.023836 -0.000171
10.26522 8.45949 0.05895 0.001030 0.008490 0.012465
11.25801 9.42851 0.08534 0.000558 0.008991 -0.014793
11.22770 10.48064 12.64434 0.003530 -0.007569 0.004745
10.19123 10.58695 11.71783 0.011710 0.010683 -0.013150
9.20836 9.60587 11.66688 0.003448 -0.004343 0.011226
12.58240 11.91553 0.42401 -0.005801 0.004245 -0.009523
0.45072 12.04505 0.79985 0.002044 0.006272 -0.005463
0.76888 12.43983 2.10442 -0.000551 0.003700 0.017864
13.20826 12.73702 2.99667 -0.007458 -0.006231 -0.018065
11.87389 12.71210 2.56724 0.011089 -0.000286 0.003256
11.55542 12.28664 1.29426 0.020498 0.009527 0.005001
12.55482 12.25412 5.28927 -0.026881 -0.060209 -0.030142
12.60906 12.96670 6.56912 0.004101 0.018103 0.025087
0.19407 0.48203 6.50517 -0.000073 -0.002175 -0.000845
0.67720 0.53578 5.08034 -0.003846 -0.003353 0.011732
0.61549 1.16835 7.64095 0.003675 -0.009362 -0.012453
13.31792 0.96061 8.79009 0.011489 0.019040 0.011044
12.15194 0.20062 8.76420 0.005731 0.002267 0.009787
11.78524 12.82486 7.67430 -0.023818 -0.025653 -0.021761
11.45729 0.30496 10.05919 -0.024096 -0.008356 -0.006890
0.04712 1.48724 10.20474 0.006394 -0.042005 0.005433
11.92438 1.46627 12.21775 -0.001688 -0.002398 0.020153
10.57467 1.47922 12.61544 0.001955 -0.000630 0.008106
10.21046 1.92117 0.41527 0.007214 -0.000997 -0.001670
11.18366 2.38351 1.30253 0.003559 -0.001905 -0.000041
12.52851 2.35203 0.92765 -0.006658 0.001691 0.007692
12.90048 1.88455 13.14185 -0.015221 -0.009295 -0.015192
9.78953 3.36749 3.06406 0.013004 -0.003294 -0.015283
8.84074 4.00922 2.26070 -0.004926 0.002290 0.015081
7.77199 4.68704 2.85211 -0.011123 -0.004653 0.010462
7.64163 4.72592 4.23863 0.026848 -0.009999 -0.024998
8.58820 4.07032 5.03898 -0.012514 -0.000396 -0.007663
9.65092 3.38905 4.45957 -0.011218 0.008738 0.009076
5.40713 5.34565 5.40320 0.023163 0.051203 0.006355
5.13482 6.48419 6.35186 -0.029116 -0.011679 -0.002261
6.24457 7.33768 6.34416 -0.011315 -0.012806 -0.008624
7.18689 6.85180 5.31442 -0.051478 0.001508 0.028523
6.39341 8.41360 7.21471 0.003511 0.000348 -0.005263
5.32368 8.61713 8.07376 0.020423 -0.010990 -0.012782
4.16877 7.83308 8.03088 0.004435 0.005961 0.007157
4.04151 6.73360 7.18167 0.001045 -0.016018 -0.020191
3.16684 8.45310 8.94159 0.050985 0.016451 0.000627
5.12763 9.71244 9.05026 -0.033124 -0.028313 0.004572
3.06209 10.73458 10.01727 0.018731 0.001636 0.011485
1.69884 10.88567 9.74329 -0.016570 0.003290 -0.001337
1.02847 12.05247 10.09763 0.006841 -0.006563 0.001153
1.73356 13.12980 10.64026 -0.000233 -0.011968 0.006968
3.06333 12.93592 11.02733 0.004736 0.012787 0.015453
3.72168 11.74109 10.74301 -0.009182 -0.010596 -0.001146
1.49240 3.63085 10.05692 0.012491 0.002555 -0.002576
0.09200 3.05681 10.20932 -0.007444 0.017539 0.032635
12.56745 3.57733 9.22171 0.016165 0.005548 0.007012
12.96882 4.28373 8.14070 -0.017823 0.007700 -0.006493
0.90631 4.51008 7.86330 -0.013133 -0.002303 -0.011420
1.86148 4.16820 8.75708 0.013925 0.005953 0.009663
11.07785 5.83870 7.92870 -0.009110 -0.020741 0.019756
10.87074 6.96074 7.01354 -0.002014 0.021154 -0.018530
11.51709 6.67568 5.80197 0.003968 0.011378 -0.027889
12.30574 5.43608 5.98984 0.011230 -0.032758 -0.016409
11.39463 7.49759 4.68519 -0.003711 -0.007811 0.022370
10.63464 8.64057 4.90168 0.019075 -0.022956 -0.000237
10.11170 8.97386 6.15326 0.019938 -0.038898 0.026725
10.18708 8.14149 7.25644 0.005875 -0.003489 -0.002921
9.33361 10.21581 6.02850 -0.042224 0.058643 0.022962
10.10090 9.61797 3.92221 -0.022733 0.027110 0.023364
8.61515 11.63794 4.14369 -0.000195 0.001150 0.008587
7.82230 11.52098 2.99856 -0.003829 0.004537 -0.005125
7.02675 12.59024 2.58927 -0.005352 0.018158 0.006190
7.02948 0.37204 3.33977 0.010410 -0.022250 -0.003649
7.86790 0.49963 4.45220 -0.001705 0.018465 0.005631
8.66356 12.84538 4.85037 -0.008328 0.009993 -0.009083
5.58186 1.72251 1.94303 0.023021 -0.003755 0.026761
4.39165 2.44585 2.04839 -0.005004 0.008660 -0.005681
3.75025 2.85540 0.88292 -0.009126 0.005336 -0.008954
4.27752 2.53789 13.09818 -0.000573 -0.001950 0.004130
5.46378 1.80868 13.01769 -0.005257 0.001054 -0.002781
6.13630 1.40690 0.70034 -0.001456 0.007243 -0.003789
12.06020 6.84935 10.95192 0.005720 -0.008978 0.016598
3.39769 8.44869 1.83473 0.011080 -0.006068 0.008629
6.18812 2.13720 8.83359 -0.012156 -0.034340 -0.026769
8.39897 7.40808 12.36599 -0.001900 0.006970 0.031731
13.38812 12.94985 4.39467 0.010370 0.002032 -0.003903
12.28238 1.04574 10.90382 0.018354 0.010115 -0.014582
6.71756 5.60218 4.89426 -0.032144 -0.057594 -0.029191
3.76983 9.61633 9.48265 -0.023123 0.002182 0.023764
12.04745 5.00565 7.33513 0.022660 -0.040258 -0.016885
9.30838 10.52491 4.66615 0.002286 -0.000132 -0.028414
3.78411 11.03578 6.71968 -0.004191 -0.057536 -0.061308
12.17120 4.83451 12.11704 -0.004308 0.056464 -0.014661
12.53237 8.94934 10.06866 0.003938 -0.029344 0.014704
3.09763 6.20036 2.44382 -0.007603 -0.006200 -0.000347
3.32637 10.45124 0.60371 -0.001903 -0.032541 0.013395
12.25831 11.42278 12.63749 0.010121 0.014266 0.004384
7.76652 1.03098 10.18229 -0.035048 0.001544 -0.019104
4.79647 3.80985 7.97672 -0.007189 0.016392 -0.010665
9.76054 5.71105 13.27982 -0.002254 -0.012649 0.001610
6.48255 8.38892 11.40196 0.068787 -0.050374 0.024552
10.93792 2.75477 2.61631 -0.003557 0.001081 -0.004111
11.94305 11.22074 5.04772 0.047836 0.073186 0.011672
1.50779 1.27044 4.57762 -0.009948 -0.014131 0.012090
10.34659 13.24687 10.30882 0.012592 0.016239 -0.025127
2.25520 3.70181 11.02697 0.009621 0.013096 -0.000975
1.23302 1.01268 10.84436 -0.026194 0.009873 0.002225
4.70605 4.39869 5.11472 0.002289 -0.027830 -0.020021
8.18269 7.40957 4.87526 0.019422 0.017956 -0.010841
2.02715 8.05492 9.15232 -0.012121 -0.030425 -0.003766
5.94060 10.55101 9.39185 -0.004018 0.018017 0.009811
6.19986 1.44046 3.14868 -0.024387 0.032302 -0.039849
10.52396 5.63528 9.00813 0.008975 -0.018492 -0.010599
13.05955 4.87654 5.21241 -0.007896 -0.010236 0.024582
8.77599 10.83266 6.93443 0.018723 -0.013757 -0.042358
10.24270 9.63739 2.71454 0.002110 -0.002728 -0.007281
1.35176 9.87497 11.91510 0.008153 -0.021197 0.017613
1.03961 5.22998 0.47037 -0.008355 0.008516 -0.011097
5.23042 10.31170 2.41096 -0.003040 0.000588 0.008771
5.38945 11.57171 4.54639 -0.008186 -0.010018 0.010532
2.21534 9.16311 6.19010 0.000959 -0.004434 -0.013809
2.06803 7.89143 4.05683 -0.004698 -0.004088 -0.017789
6.49852 11.50139 6.69769 -0.016443 -0.013129 -0.008585
7.52081 0.08810 7.70739 -0.012155 -0.005799 0.001876
3.60764 1.72402 8.50081 0.021792 0.001532 0.006593
2.57982 13.08301 7.49491 -0.001333 -0.003496 -0.000586
5.36688 6.16960 9.68875 0.029233 0.008562 0.025086
8.94074 3.27634 11.85841 -0.026481 -0.007014 -0.018569
10.28666 7.65035 0.78122 -0.010870 0.017563 -0.010731
12.03328 9.38381 0.84857 0.005023 0.004056 -0.006181
10.14698 11.43426 11.03753 0.021267 0.012413 -0.009055
8.40436 9.69240 10.93635 0.019022 0.006857 0.005599
1.24728 11.78746 0.10238 0.009853 0.001733 -0.001301
1.81092 12.47355 2.42311 0.007767 -0.001956 0.006242
11.07621 13.00273 3.25043 0.004914 -0.001131 -0.002636
10.51618 12.21659 0.97733 -0.001769 0.000696 -0.006824
1.48032 1.82966 7.60963 -0.004545 -0.011126 0.008738
10.92078 12.15822 7.70622 0.015610 0.012000 -0.008516
9.80768 1.10853 11.93803 0.000848 -0.006294 -0.001353
9.16269 1.88154 0.71153 0.003138 -0.003327 -0.001048
13.28701 2.66905 1.64503 0.002529 -0.000670 0.003420
0.48718 1.84743 12.88592 0.011156 -0.004445 -0.002343
8.97145 4.04750 1.18303 0.006488 -0.000728 -0.007596
7.05356 5.22115 2.22813 0.001737 -0.004355 0.004369
8.49773 4.11911 6.12679 -0.002848 -0.001069 -0.007176
10.40047 2.88633 5.07208 0.013978 -0.002722 -0.001233
7.26917 9.06268 7.22313 -0.020790 0.002763 0.014333
3.14463 6.11817 7.16490 0.013334 -0.005270 -0.017639
1.12341 10.08539 9.28473 0.020450 0.005624 0.003033
13.42971 12.07485 9.93712 0.011454 0.002739 0.006495
3.59240 0.33396 11.54333 -0.012821 0.013593 0.001463
4.76211 11.62147 11.03352 -0.015149 -0.003314 0.000254
13.22986 3.35295 11.21926 0.010463 0.015773 0.004909
11.51050 3.40903 9.42271 0.001873 -0.000540 0.005778
1.17875 4.98605 6.92110 -0.000178 -0.003180 -0.005823
2.91381 4.38281 8.57844 0.013097 0.001042 -0.004539
11.82923 7.24951 3.71621 -0.003239 -0.009427 0.009486
9.73539 8.38563 8.21869 0.004322 0.004144 -0.017573
7.80282 10.58223 2.44486 0.001322 0.009287 0.016002
6.37115 12.47532 1.72724 0.003836 0.007620 0.009398
7.85253 1.43422 5.00757 -0.012526 0.026919 -0.000999
9.29536 12.93685 5.73207 -0.013175 0.003784 -0.016235
4.00429 2.69134 3.03817 -0.005125 0.008382 -0.001014
2.82930 3.43464 0.96048 -0.008710 0.011848 -0.004228
5.88280 1.53271 12.04954 -0.003687 -0.000462 0.009068
7.07428 0.85822 0.62291 -0.010330 0.009059 0.005067
11.27673 6.59811 10.34234 -0.034288 -0.013966 -0.024432
3.75871 2.86255 12.19839 -0.005414 -0.002388 -0.000010
-----------------------------------------------------------------------------------
total drift: -0.041131 -0.021424 0.037066
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4091162286 eV
energy without entropy= -1428.4582608131 energy(sigma->0) = -1428.42549776
d Force = 0.2040278E-02[-0.513E-03, 0.459E-02] d Energy = 0.2033429E-02 0.685E-05
d Force = 0.6683530E+01[ 0.667E+01, 0.669E+01] d Ewald = 0.6683529E+01 0.144E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002033 1 .order -0.002040 -0.004593 0.000513
(g-gl).g = 0.717E-02 g.g = 0.710E-02 gl.gl = 0.336E-01
g(Force) = 0.710E-02 g(Stress)= 0.000E+00 ortho = 0.151E-03
gamma = 0.21343
trial = 0.64381
opt step = 0.57916 (harmonic = 0.57916) maximal distance =0.00207281
next E = -1428.409149 (d E = -0.00207)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.1545453E-04 (-0.4918586E-03)
number of electron 692.0000031 magnetization
augmentation part 29.5241198 magnetization
free energy = -0.142840913365E+04 energy without entropy= -0.142845831012E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.8004405E-05 (-0.1242239E-04)
number of electron 692.0000031 magnetization
augmentation part 29.5242127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8620
0.8620
free energy = -0.142840914165E+04 energy without entropy= -0.142845835844E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 524
total energy-change (2. order) : 0.1235341E-05 (-0.5668248E-06)
number of electron 692.0000031 magnetization
augmentation part 29.5242127 magnetization
free energy = -0.142840914041E+04 energy without entropy= -0.142845837034E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1074 2 -55.1887 3 -55.2086 4 -57.1323 5 -55.0480
6 -55.2549 7 -55.2698 8 -55.1539 9 -57.1948 10 -57.2182
11 -55.3035 12 -54.3879 13 -54.2724 14 -55.8161 15 -54.3234
16 -54.4398 17 -55.6248 18 -54.2067 19 -54.3051 20 -55.3452
21 -54.3618 22 -54.1974 23 -57.3745 24 -55.4854 25 -55.4810
26 -57.4212 27 -55.3876 28 -55.4936 29 -55.4566 30 -55.3050
31 -57.3554 32 -57.4020 33 -55.2699 34 -54.0758 35 -54.0313
36 -55.3887 37 -53.8294 38 -54.0964 39 -55.5356 40 -54.1010
41 -54.2697 42 -55.2186 43 -54.2306 44 -54.0899 45 -57.2697
46 -55.2945 47 -55.3754 48 -57.2645 49 -55.2407 50 -55.4458
51 -55.2135 52 -55.1613 53 -56.9016 54 -57.4475 55 -55.3306
56 -54.1643 57 -54.2527 58 -55.6573 59 -54.1355 60 -54.2311
61 -55.9410 62 -54.3445 63 -54.5216 64 -55.3611 65 -54.6296
66 -54.4726 67 -57.1763 68 -55.3450 69 -55.3484 70 -57.2425
71 -55.1884 72 -55.2919 73 -55.3341 74 -55.2677 75 -57.2763
76 -57.1303 77 -55.2540 78 -54.1197 79 -54.1757 80 -55.7012
81 -54.0849 82 -54.1366 83 -56.4065 84 -54.9714 85 -54.9768
86 -55.9909 87 -55.1438 88 -54.5805 89 -57.8263 90 -55.5525
91 -55.5576 92 -57.6690 93 -55.3671 94 -55.3926 95 -55.3753
96 -55.3580 97 -57.3014 98 -57.2465 99 -55.3950 100 -54.4991
101 -54.3871 102 -55.8164 103 -54.2658 104 -54.4734 105 -55.4203
106 -53.7473 107 -53.8118 108 -53.6155 109 -53.9458 110 -54.0123
111 -70.2330 112 -70.5675 113 -70.8656 114 -70.8286 115 -70.6527
116 -70.5262 117 -70.5551 118 -70.6486 119 -71.1457 120 -70.7575
121 -77.2170 122 -75.8045 123 -75.7772 124 -75.9021 125 -75.9581
126 -76.8247 127 -76.0530 128 -76.1528 129 -76.1071 130 -76.1077
131 -77.2637 132 -76.0482 133 -75.9016 134 -75.4847 135 -75.7118
136 -77.1565 137 -75.8141 138 -75.9834 139 -75.9709 140 -75.8441
141 -77.0919 142 -76.6549 143 -76.3978 144 -76.0210 145 -75.9461
146 -37.9052 147 -38.0613 148 -37.5771 149 -37.5872 150 -37.7111
151 -37.7213 152 -37.4397 153 -37.4634 154 -37.7076 155 -37.6091
156 -38.3676 157 -38.1730 158 -37.2378 159 -37.3736 160 -36.9110
161 -37.2396 162 -37.2974 163 -37.3825 164 -37.5383 165 -37.4033
166 -38.2455 167 -38.0715 168 -37.2093 169 -37.6798 170 -37.3704
171 -37.3963 172 -37.5852 173 -37.6839 174 -37.9967 175 -37.8333
176 -38.1320 177 -38.2243 178 -37.2214 179 -37.6355 180 -37.3274
181 -37.1564 182 -37.8311 183 -38.0732 184 -38.1491 185 -37.7104
186 -38.2940 187 -38.3271 188 -37.6619 189 -37.7039 190 -37.5606
191 -37.7749 192 -36.8436 193 -37.0058 194 -37.3014 195 -37.5401
196 -39.8187 197 -36.7791
E-fermi : -0.3434 XC(G=0): -7.3920 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9480 2.00000
2 -22.6597 2.00000
3 -22.6348 2.00000
4 -22.5919 2.00000
5 -22.5879 2.00000
6 -22.5346 2.00000
7 -22.5310 2.00000
8 -22.4967 2.00000
9 -22.4160 2.00000
10 -22.3963 2.00000
11 -22.3648 2.00000
12 -22.3490 2.00000
13 -22.3130 2.00000
14 -22.2565 2.00000
15 -22.1791 2.00000
16 -22.0588 2.00000
17 -22.0372 2.00000
18 -21.9324 2.00000
19 -21.8820 2.00000
20 -21.8481 2.00000
21 -21.8402 2.00000
22 -21.8236 2.00000
23 -21.7552 2.00000
24 -21.6964 2.00000
25 -21.4492 2.00000
26 -20.2518 2.00000
27 -19.9316 2.00000
28 -19.8638 2.00000
29 -19.8542 2.00000
30 -19.7358 2.00000
31 -19.6978 2.00000
32 -19.6866 2.00000
33 -19.6684 2.00000
34 -19.6237 2.00000
35 -19.3416 2.00000
36 -18.1371 2.00000
37 -18.0745 2.00000
38 -17.9317 2.00000
39 -17.8968 2.00000
40 -17.7037 2.00000
41 -17.2541 2.00000
42 -17.0928 2.00000
43 -17.0770 2.00000
44 -16.9376 2.00000
45 -16.8627 2.00000
46 -16.8051 2.00000
47 -16.7232 2.00000
48 -16.6461 2.00000
49 -16.5499 2.00000
50 -16.3650 2.00000
51 -15.9867 2.00000
52 -15.9139 2.00000
53 -15.8192 2.00000
54 -15.7104 2.00000
55 -15.5734 2.00000
56 -15.3260 2.00000
57 -15.2512 2.00000
58 -15.2273 2.00000
59 -15.0366 2.00000
60 -14.9620 2.00000
61 -14.9464 2.00000
62 -14.7420 2.00000
63 -14.7112 2.00000
64 -14.6784 2.00000
65 -14.3789 2.00000
66 -14.3016 2.00000
67 -14.2521 2.00000
68 -14.1837 2.00000
69 -14.1537 2.00000
70 -14.1331 2.00000
71 -14.0454 2.00000
72 -13.9885 2.00000
73 -13.9448 2.00000
74 -13.9300 2.00000
75 -13.8842 2.00000
76 -13.8257 2.00000
77 -13.6627 2.00000
78 -13.6024 2.00000
79 -13.4416 2.00000
80 -13.3358 2.00000
81 -12.9998 2.00000
82 -12.8754 2.00000
83 -12.8588 2.00000
84 -12.7710 2.00000
85 -12.6124 2.00000
86 -12.5296 2.00000
87 -12.5169 2.00000
88 -12.4562 2.00000
89 -12.3972 2.00000
90 -12.2369 2.00000
91 -12.1383 2.00000
92 -11.9705 2.00000
93 -11.9493 2.00000
94 -11.7040 2.00000
95 -11.6765 2.00000
96 -11.5747 2.00000
97 -11.4255 2.00000
98 -11.4017 2.00000
99 -11.2765 2.00000
100 -11.1778 2.00000
101 -11.1303 2.00000
102 -11.0248 2.00000
103 -11.0008 2.00000
104 -10.9554 2.00000
105 -10.9331 2.00000
106 -10.8553 2.00000
107 -10.7912 2.00000
108 -10.6453 2.00000
109 -10.6084 2.00000
110 -10.5229 2.00000
111 -10.5021 2.00000
112 -10.4828 2.00000
113 -10.3734 2.00000
114 -10.3339 2.00000
115 -10.2888 2.00000
116 -10.2299 2.00000
117 -10.2241 2.00000
118 -10.1564 2.00000
119 -10.1387 2.00000
120 -10.0563 2.00000
121 -10.0101 2.00000
122 -9.9606 2.00000
123 -9.8732 2.00000
124 -9.7542 2.00000
125 -9.6645 2.00000
126 -9.5250 2.00000
127 -9.4239 2.00000
128 -9.3703 2.00000
129 -9.2770 2.00000
130 -9.1711 2.00000
131 -9.1325 2.00000
132 -9.0734 2.00000
133 -9.0504 2.00000
134 -8.9999 2.00000
135 -8.9070 2.00000
136 -8.8161 2.00000
137 -8.7734 2.00000
138 -8.7555 2.00000
139 -8.7411 2.00000
140 -8.6581 2.00000
141 -8.6452 2.00000
142 -8.4179 2.00000
143 -8.3522 2.00000
144 -8.3011 2.00000
145 -8.2373 2.00000
146 -8.1038 2.00000
147 -8.0655 2.00000
148 -8.0473 2.00000
149 -7.9802 2.00000
150 -7.8659 2.00000
151 -7.8243 2.00000
152 -7.8099 2.00000
153 -7.7540 2.00000
154 -7.7449 2.00000
155 -7.6718 2.00000
156 -7.6281 2.00000
157 -7.5873 2.00000
158 -7.5312 2.00000
159 -7.4852 2.00000
160 -7.3827 2.00000
161 -7.3482 2.00000
162 -7.3007 2.00000
163 -7.2568 2.00000
164 -7.1727 2.00000
165 -7.1498 2.00000
166 -7.1100 2.00000
167 -7.1013 2.00000
168 -7.0818 2.00000
169 -7.0737 2.00000
170 -7.0649 2.00000
171 -7.0044 2.00000
172 -6.9825 2.00000
173 -6.9684 2.00000
174 -6.9609 2.00000
175 -6.9208 2.00000
176 -6.8882 2.00000
177 -6.8648 2.00000
178 -6.8410 2.00000
179 -6.8096 2.00000
180 -6.7762 2.00000
181 -6.7664 2.00000
182 -6.7512 2.00000
183 -6.7007 2.00000
184 -6.6933 2.00000
185 -6.6436 2.00000
186 -6.6396 2.00000
187 -6.6109 2.00000
188 -6.5926 2.00000
189 -6.5443 2.00000
190 -6.5272 2.00000
191 -6.4742 2.00000
192 -6.4319 2.00000
193 -6.4122 2.00000
194 -6.3934 2.00000
195 -6.3521 2.00000
196 -6.3340 2.00000
197 -6.3290 2.00000
198 -6.3106 2.00000
199 -6.2897 2.00000
200 -6.2441 2.00000
201 -6.2248 2.00000
202 -6.1815 2.00000
203 -6.1514 2.00000
204 -6.1346 2.00000
205 -6.1062 2.00000
206 -6.0761 2.00000
207 -6.0663 2.00000
208 -6.0527 2.00000
209 -6.0042 2.00000
210 -5.9871 2.00000
211 -5.9615 2.00000
212 -5.9506 2.00000
213 -5.9052 2.00000
214 -5.8960 2.00000
215 -5.8700 2.00000
216 -5.8633 2.00000
217 -5.8446 2.00000
218 -5.8209 2.00000
219 -5.8088 2.00000
220 -5.7785 2.00000
221 -5.7525 2.00000
222 -5.7257 2.00000
223 -5.7078 2.00000
224 -5.6646 2.00000
225 -5.6450 2.00000
226 -5.6348 2.00000
227 -5.5923 2.00000
228 -5.5714 2.00000
229 -5.5266 2.00000
230 -5.5030 2.00000
231 -5.4858 2.00000
232 -5.4702 2.00000
233 -5.4656 2.00000
234 -5.4144 2.00000
235 -5.4063 2.00000
236 -5.3494 2.00000
237 -5.3293 2.00000
238 -5.3055 2.00000
239 -5.2796 2.00000
240 -5.2568 2.00000
241 -5.2344 2.00000
242 -5.2068 2.00000
243 -5.1896 2.00000
244 -5.1579 2.00000
245 -5.1380 2.00000
246 -5.1261 2.00000
247 -5.0690 2.00000
248 -5.0559 2.00000
249 -5.0428 2.00000
250 -5.0279 2.00000
251 -5.0092 2.00000
252 -4.9584 2.00000
253 -4.9291 2.00000
254 -4.9167 2.00000
255 -4.8874 2.00000
256 -4.8640 2.00000
257 -4.8013 2.00000
258 -4.7912 2.00000
259 -4.7699 2.00000
260 -4.7345 2.00000
261 -4.7179 2.00000
262 -4.6817 2.00000
263 -4.6451 2.00000
264 -4.5947 2.00000
265 -4.5785 2.00000
266 -4.5129 2.00000
267 -4.4356 2.00000
268 -4.3505 2.00000
269 -4.3003 2.00000
270 -4.2718 2.00000
271 -4.2465 2.00000
272 -4.1021 2.00000
273 -4.0987 2.00000
274 -4.0668 2.00000
275 -4.0359 2.00000
276 -3.9464 2.00000
277 -3.9452 2.00000
278 -3.8203 2.00000
279 -3.7641 2.00000
280 -3.6605 2.00000
281 -3.5587 2.00000
282 -3.5197 2.00000
283 -3.4096 2.00000
284 -3.3991 2.00000
285 -3.3767 2.00000
286 -3.3601 2.00000
287 -3.2272 2.00000
288 -3.0906 2.00000
289 -3.0173 2.00000
290 -2.9408 2.00000
291 -2.8914 2.00000
292 -2.8597 2.00000
293 -2.8311 2.00000
294 -2.8246 2.00000
295 -2.8033 2.00000
296 -2.7689 2.00000
297 -2.7353 2.00000
298 -2.7075 2.00000
299 -2.6959 2.00000
300 -2.6333 2.00000
301 -2.5878 2.00000
302 -2.5785 2.00000
303 -2.5516 2.00000
304 -2.5119 2.00000
305 -2.4674 2.00000
306 -2.4463 2.00000
307 -2.4251 2.00000
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309 -2.3284 2.00000
310 -2.3271 2.00000
311 -2.3061 2.00000
312 -2.2716 2.00000
313 -2.2539 2.00000
314 -2.2394 2.00000
315 -2.1894 2.00000
316 -2.1704 2.00000
317 -2.1373 2.00000
318 -2.0310 2.00000
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320 -1.8945 2.00000
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324 -1.7721 2.00000
325 -1.7604 2.00000
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339 -1.3331 2.00000
340 -1.2667 2.00000
341 -1.1560 2.00000
342 -0.8383 2.00260
343 -0.6646 2.04559
344 -0.5937 2.07071
345 -0.5010 1.97367
346 -0.4800 1.90744
347 0.5260 -0.00000
348 0.6248 -0.00000
349 0.8301 -0.00000
350 0.8896 -0.00000
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353 1.6568 -0.00000
354 1.6762 -0.00000
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363 2.9673 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.303 0.005 -0.003 8.419 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.419 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.574 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.565
total augmentation occupancy for first ion, spin component: 1
9.111 -4.349 -0.448 -0.027 -0.313 -0.105 -0.003 -0.070
-4.349 2.227 0.283 0.049 0.240 0.067 0.002 0.046
-0.448 0.283 1.882 -0.201 0.248 0.203 -0.039 0.035
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-0.313 0.240 0.248 0.207 1.529 0.035 0.027 0.131
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-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3812.75490 25.62785 -3015.37471 -197.26507 2244.87000 1112.12749
Hartree 5988.07038 9625.67672 6484.39667 -320.11149 1141.73544 201.82810
E(xc) -2773.15628 -2775.27517 -2772.85351 1.00122 5.77117 4.87641
Local -10812.36402-18384.81498-12164.99046 544.36533 -3315.39389 -1234.52118
n-local -1260.64788 -1259.70559 -1258.54192 -8.01952 -0.23772 -5.22461
augment 136.95836 139.31042 140.71751 -0.38377 2.30608 0.26117
Kinetic 11610.94343 11714.77886 11665.57368 -18.38046 -79.07958 -74.63608
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1333705 -9.5843487 -16.2551885 1.2062458 -0.0285040 4.7113049
in kB -11.9451539 -6.3135820 -10.7079227 0.7946008 -0.0187767 3.1035192
external PRESSURE = -9.6555529 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.864E+01 0.513E+01 0.605E+02 -.350E-12 -.817E-12 -.231E-12 -.867E+01 -.515E+01 -.605E+02 -.136E-01 -.184E-02 0.143E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59789 5.95563 11.86872 0.016582 0.003204 0.022333
0.29557 6.65207 12.46531 -0.019572 -0.019023 -0.002928
0.38525 7.92611 11.88631 -0.020421 -0.010434 -0.009943
12.77472 8.04385 10.85451 0.034464 -0.011940 0.033056
1.30987 8.86716 12.32387 -0.004994 0.018134 -0.011892
2.12148 8.44961 13.37199 0.004049 0.000885 -0.002758
2.04529 7.16558 0.46078 0.019683 0.003325 0.017009
1.13559 6.21600 0.01408 -0.007987 -0.015544 0.000885
2.89716 7.13033 1.67795 -0.016720 0.045449 -0.051034
3.01728 9.27808 0.74284 0.000670 -0.024417 0.001282
3.65884 9.02027 3.10955 0.001623 0.003237 -0.006040
4.59450 10.04229 3.25165 -0.001897 -0.003787 -0.008624
4.67977 10.75176 4.45007 0.006914 0.009353 0.003083
3.82372 10.41430 5.49595 -0.004307 0.022071 0.056641
2.89254 9.37791 5.36268 0.000300 0.002286 -0.002193
2.81025 8.68069 4.17259 -0.014323 -0.013188 -0.007723
4.46604 12.20710 7.01599 0.005764 0.014405 0.010986
5.85436 12.30616 7.04435 -0.000997 -0.022613 -0.010606
6.43705 0.02914 7.61886 -0.009110 0.017240 0.008950
5.62475 1.03289 8.14672 0.011832 -0.014001 -0.009625
4.23197 0.94294 8.07307 -0.004562 0.000857 0.002778
3.65696 13.22720 7.50198 0.014779 -0.001777 0.001022
7.18302 2.04568 9.84097 -0.002807 -0.016498 -0.003177
7.29963 3.41134 10.41245 0.026360 0.006268 0.027715
6.33853 4.22604 9.80581 0.005981 0.002878 0.001732
5.65282 3.43439 8.76552 0.046622 -0.008711 0.035142
6.13096 5.55325 10.16111 -0.001605 0.017483 0.000601
7.00662 6.03064 11.12731 -0.037713 -0.011440 -0.018747
7.98644 5.22337 11.71010 0.001516 -0.000718 0.011992
8.15959 3.88177 11.39728 0.002807 0.000118 0.007312
8.83965 6.07229 12.56500 -0.033290 0.018601 -0.007739
7.19781 7.41913 11.61257 -0.038085 0.087305 0.021738
9.26067 8.52277 12.55792 -0.002416 0.022657 0.003324
10.26521 8.45943 0.05889 0.000036 0.009729 0.011214
11.25794 9.42846 0.08537 0.003281 0.009675 -0.013395
11.22766 10.48059 12.64445 0.002237 -0.006048 0.000345
10.19115 10.58686 11.71790 0.013866 0.011264 -0.011663
9.20831 9.60575 11.66689 0.003335 -0.001650 0.009494
12.58233 11.91543 0.42403 -0.003111 0.006415 -0.008761
0.45067 12.04503 0.79984 0.002683 0.005918 -0.005130
0.76884 12.43984 2.10441 0.000355 0.003096 0.016882
13.20824 12.73702 2.99664 -0.006217 -0.005599 -0.015561
11.87390 12.71211 2.56725 0.010354 -0.000411 0.002844
11.55540 12.28663 1.29431 0.018759 0.008445 0.002351
12.55476 12.25407 5.28925 -0.021712 -0.052005 -0.025966
12.60911 12.96675 6.56920 0.001785 0.014680 0.021759
0.19411 0.48204 6.50518 -0.001247 -0.002748 -0.001071
0.67721 0.53578 5.08036 -0.004124 -0.003807 0.009979
0.61544 1.16837 7.64094 0.003308 -0.009600 -0.011132
13.31789 0.96066 8.79011 0.011352 0.016401 0.008614
12.15193 0.20064 8.76426 0.005465 0.001242 0.007899
11.78524 12.82484 7.67434 -0.020460 -0.022230 -0.021434
11.45729 0.30495 10.05924 -0.021017 -0.007051 -0.007943
0.04719 1.48706 10.20471 0.004701 -0.033349 0.005369
11.92440 1.46631 12.21774 -0.002390 -0.003082 0.018589
10.57468 1.47924 12.61546 0.002194 -0.000902 0.006991
10.21046 1.92117 0.41528 0.006441 -0.000896 -0.001493
11.18364 2.38352 1.30254 0.004152 -0.002323 -0.000500
12.52846 2.35202 0.92766 -0.005253 0.001548 0.006575
12.90044 1.88455 13.14183 -0.012720 -0.008522 -0.013706
9.78953 3.36748 3.06400 0.011474 -0.002513 -0.011533
8.84070 4.00922 2.26073 -0.003339 0.001926 0.012329
7.77200 4.68709 2.85215 -0.010153 -0.005822 0.009413
7.64171 4.72595 4.23863 0.022568 -0.009260 -0.023341
8.58820 4.07037 5.03899 -0.011594 -0.001403 -0.006836
9.65086 3.38907 4.45957 -0.008509 0.007478 0.007584
5.40718 5.34579 5.40333 0.019095 0.043026 0.002508
5.13484 6.48425 6.35192 -0.027808 -0.011636 -0.002862
6.24462 7.33772 6.34421 -0.011478 -0.014059 -0.010020
7.18696 6.85186 5.31448 -0.048279 -0.000669 0.024806
6.39339 8.41360 7.21474 0.002762 -0.000125 -0.005430
5.32364 8.61712 8.07374 0.020655 -0.010274 -0.012173
4.16873 7.83311 8.03092 0.005587 0.005639 0.006063
4.04155 6.73362 7.18170 0.000551 -0.014552 -0.018953
3.16683 8.45321 8.94162 0.046466 0.012937 0.000267
5.12761 9.71242 9.05016 -0.030316 -0.025239 0.006845
3.06220 10.73452 10.01722 0.011975 0.003980 0.011496
1.69886 10.88569 9.74331 -0.013387 0.002420 -0.001178
1.02847 12.05241 10.09761 0.004604 -0.003305 0.001711
1.73352 13.12982 10.64017 0.003110 -0.012615 0.008608
3.06332 12.93584 11.02727 0.002269 0.013749 0.014831
3.72170 11.74100 10.74293 -0.007362 -0.008001 0.000723
1.49240 3.63077 10.05689 0.011230 0.003775 -0.001786
0.09198 3.05683 10.20926 -0.006140 0.013973 0.030806
12.56745 3.57726 9.22164 0.013930 0.006016 0.008557
12.96878 4.28379 8.14073 -0.015559 0.006625 -0.007760
0.90624 4.51009 7.86332 -0.010302 -0.002680 -0.010667
1.86142 4.16817 8.75710 0.013939 0.006287 0.008298
11.07784 5.83872 7.92877 -0.007903 -0.018093 0.014688
10.87071 6.96086 7.01351 -0.000232 0.014825 -0.016950
11.51704 6.67578 5.80192 0.004252 0.008090 -0.023822
12.30573 5.43619 5.98985 0.010554 -0.031801 -0.015682
11.39460 7.49763 4.68520 -0.002294 -0.008671 0.019618
10.63464 8.64052 4.90162 0.015929 -0.018356 0.002437
10.11170 8.97379 6.15324 0.018002 -0.033986 0.024342
10.18705 8.14152 7.25642 0.005816 -0.003967 -0.001438
9.33357 10.21584 6.02852 -0.036208 0.050808 0.019720
10.10087 9.61803 3.92223 -0.020010 0.023095 0.020309
8.61525 11.63782 4.14380 -0.003434 0.003426 0.003876
7.82235 11.52099 2.99864 -0.004125 0.005502 -0.005332
7.02677 12.59019 2.58926 -0.006263 0.017218 0.004324
7.02946 0.37195 3.33966 0.011285 -0.017675 0.001391
7.86793 0.49946 4.45215 -0.002893 0.019253 0.004735
8.66361 12.84524 4.85038 -0.008077 0.012800 -0.007138
5.58192 1.72239 1.94308 0.020420 -0.000906 0.023636
4.39174 2.44580 2.04842 -0.007740 0.009919 -0.005924
3.75032 2.85536 0.88296 -0.008652 0.005273 -0.008808
4.27755 2.53787 13.09818 -0.001552 -0.001252 0.004280
5.46379 1.80869 13.01768 -0.004068 0.000232 -0.001920
6.13630 1.40689 0.70032 -0.002139 0.007124 -0.003616
12.06026 6.84935 10.95196 0.002730 -0.008242 0.012889
3.39766 8.44867 1.83472 0.011218 -0.004812 0.008688
6.18809 2.13718 8.83360 -0.010349 -0.030218 -0.024527
8.39906 7.40803 12.36584 -0.003536 0.007336 0.032585
13.38811 12.94985 4.39466 0.010309 0.002096 -0.003651
12.28246 1.04581 10.90376 0.014003 0.007628 -0.011475
6.71750 5.60207 4.89432 -0.026262 -0.048509 -0.027796
3.76980 9.61638 9.48257 -0.019918 0.000051 0.023409
12.04758 5.00573 7.33515 0.016337 -0.037297 -0.015484
9.30846 10.52487 4.66611 0.000095 0.001517 -0.024156
3.78405 11.03575 6.71953 -0.002983 -0.051238 -0.050401
12.17124 4.83453 12.11699 -0.003665 0.055091 -0.013147
12.53228 8.94937 10.06859 0.005449 -0.029523 0.016343
3.09772 6.20038 2.44389 -0.009585 -0.002490 -0.004718
3.32635 10.45122 0.60367 -0.002386 -0.033745 0.013805
12.25834 11.42276 12.63749 0.007259 0.012514 0.004686
7.76660 1.03114 10.18234 -0.035363 0.000592 -0.019378
4.79637 3.80980 7.97663 -0.003512 0.015333 -0.007203
9.76061 5.71111 13.27988 -0.004872 -0.012079 -0.000648
6.48251 8.38869 11.40192 0.064565 -0.041397 0.023269
10.93791 2.75478 2.61630 -0.003731 0.000974 -0.003942
11.94308 11.22078 5.04775 0.043573 0.066451 0.009786
1.50777 1.27044 4.57756 -0.010196 -0.014548 0.013052
10.34665 13.24684 10.30891 0.010138 0.015752 -0.024974
2.25515 3.70177 11.02699 0.009887 0.012845 -0.001810
1.23294 1.01276 10.84427 -0.021434 0.005969 0.004524
4.70607 4.39878 5.11477 0.004564 -0.023274 -0.017979
8.18284 7.40957 4.87517 0.014043 0.015202 -0.008585
2.02707 8.05501 9.15236 -0.008101 -0.029643 -0.004570
5.94069 10.55095 9.39181 -0.006739 0.016326 0.008893
6.19976 1.44047 3.14866 -0.018797 0.026820 -0.037705
10.52390 5.63538 9.00818 0.009380 -0.019952 -0.010327
13.05948 4.87667 5.21241 -0.006462 -0.011405 0.023391
8.77606 10.83253 6.93449 0.014690 -0.008829 -0.039011
10.24270 9.63738 2.71453 0.001645 -0.002192 -0.005456
1.35169 9.87481 11.91511 0.008718 -0.017512 0.016371
1.03969 5.23018 0.47032 -0.009064 0.004962 -0.009906
5.23041 10.31168 2.41093 -0.003154 0.000666 0.009277
5.38938 11.57163 4.54633 -0.006605 -0.008232 0.010938
2.21534 9.16313 6.19015 0.001508 -0.004201 -0.014287
2.06812 7.89153 4.05691 -0.005598 -0.005015 -0.017679
6.49854 11.50153 6.69777 -0.015771 -0.013974 -0.009013
7.52082 0.08810 7.70736 -0.012273 -0.005366 0.002144
3.60759 1.72390 8.50072 0.021566 0.002928 0.007407
2.57976 13.08300 7.49491 0.001293 -0.002856 -0.000417
5.36692 6.16938 9.68872 0.026467 0.011918 0.023782
8.94071 3.27655 11.85844 -0.024330 -0.010094 -0.017867
10.28674 7.65041 0.78118 -0.011436 0.015320 -0.009495
12.03329 9.38382 0.84859 0.003773 0.003529 -0.006851
10.14688 11.43414 11.03761 0.021354 0.013028 -0.009491
8.40430 9.69238 10.93637 0.019272 0.006509 0.005639
1.24727 11.78745 0.10238 0.008953 0.001912 -0.000877
1.81091 12.47355 2.42309 0.007039 -0.001901 0.006048
11.07622 13.00271 3.25040 0.004507 -0.000774 -0.001941
10.51614 12.21658 0.97733 -0.000695 0.000836 -0.006115
1.48023 1.82962 7.60958 -0.002556 -0.009581 0.009020
10.92083 12.15828 7.70626 0.013643 0.010147 -0.008680
9.80767 1.10856 11.93804 0.001079 -0.006169 -0.001138
9.16268 1.88156 0.71155 0.003477 -0.003471 -0.001338
13.28700 2.66905 1.64500 0.002214 -0.000765 0.003405
0.48718 1.84744 12.88591 0.009663 -0.004360 -0.001961
8.97145 4.04749 1.18302 0.005938 -0.000576 -0.006290
7.05361 5.22112 2.22813 0.000592 -0.003524 0.004026
8.49775 4.11910 6.12681 -0.003056 -0.000977 -0.007651
10.40042 2.88634 5.07210 0.013520 -0.002485 -0.001695
7.26915 9.06254 7.22303 -0.018965 0.004902 0.015126
3.14467 6.11829 7.16500 0.011901 -0.007041 -0.018212
1.12338 10.08551 9.28479 0.019792 0.003453 0.002024
13.42966 12.07486 9.93710 0.012775 0.002048 0.006454
3.59243 0.33382 11.54329 -0.012579 0.014162 0.001650
4.76214 11.62151 11.03352 -0.015629 -0.003697 -0.000136
13.22984 3.35284 11.21914 0.009811 0.016583 0.006988
11.51046 3.40904 9.42268 0.003020 -0.000716 0.005573
1.17877 4.98605 6.92114 -0.000539 -0.003165 -0.005572
2.91374 4.38280 8.57847 0.013285 0.001018 -0.004848
11.82920 7.24959 3.71627 -0.002388 -0.010114 0.007860
9.73542 8.38556 8.21869 0.003742 0.004970 -0.017140
7.80279 10.58239 2.44486 0.001738 0.006453 0.015090
6.37112 12.47534 1.72721 0.004726 0.006703 0.009998
7.85260 1.43403 5.00755 -0.012655 0.027105 -0.001078
9.29540 12.93683 5.73213 -0.013791 0.003589 -0.017148
4.00428 2.69131 3.03820 -0.004258 0.007946 -0.001999
2.82935 3.43457 0.96048 -0.008461 0.011801 -0.003825
5.88279 1.53273 12.04953 -0.003475 -0.000534 0.008912
7.07423 0.85823 0.62291 -0.008691 0.008149 0.004534
11.27665 6.59812 10.34225 -0.027931 -0.012467 -0.019359
3.75874 2.86256 12.19837 -0.005310 -0.002557 0.000633
-----------------------------------------------------------------------------------
total drift: -0.043887 -0.016282 0.042604
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4091404150 eV
energy without entropy= -1428.4583703381 energy(sigma->0) = -1428.42555039
d Force = 0.2601381E-04[ 0.531E-06, 0.515E-04] d Energy = 0.2418638E-04 0.183E-05
d Force =-0.6703758E+00[-0.670E+00,-0.670E+00] d Ewald =-0.6703760E+00 0.239E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.1009216E-02 (-0.2926114E-01)
number of electron 692.0000029 magnetization
augmentation part 29.5253006 magnetization
free energy = -0.142841015087E+04 energy without entropy= -0.142845940859E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.5938333E-03 (-0.7365165E-03)
number of electron 692.0000029 magnetization
augmentation part 29.5246255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8523
0.8523
free energy = -0.142841074470E+04 energy without entropy= -0.142846005205E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.4325381E-04 (-0.2279288E-04)
number of electron 692.0000029 magnetization
augmentation part 29.5245297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3568
0.9876 1.7259
free energy = -0.142841070145E+04 energy without entropy= -0.142845995133E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.1257881E-04 (-0.1110970E-04)
number of electron 692.0000029 magnetization
augmentation part 29.5249963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3474
2.2066 0.9179 0.9179
free energy = -0.142841068887E+04 energy without entropy= -0.142845995255E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) : 0.1083390E-06 (-0.1906091E-05)
number of electron 692.0000029 magnetization
augmentation part 29.5249963 magnetization
free energy = -0.142841068876E+04 energy without entropy= -0.142845991536E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1064 2 -55.1874 3 -55.2081 4 -57.1302 5 -55.0487
6 -55.2545 7 -55.2698 8 -55.1548 9 -57.1910 10 -57.2172
11 -55.3025 12 -54.3867 13 -54.2713 14 -55.8155 15 -54.3214
16 -54.4389 17 -55.6260 18 -54.2095 19 -54.3071 20 -55.3466
21 -54.3636 22 -54.1994 23 -57.3762 24 -55.4857 25 -55.4824
26 -57.4186 27 -55.3882 28 -55.4927 29 -55.4572 30 -55.3057
31 -57.3523 32 -57.4043 33 -55.2696 34 -54.0759 35 -54.0311
36 -55.3892 37 -53.8307 38 -54.0976 39 -55.5353 40 -54.1008
41 -54.2689 42 -55.2176 43 -54.2305 44 -54.0897 45 -57.2699
46 -55.2920 47 -55.3734 48 -57.2613 49 -55.2398 50 -55.4449
51 -55.2128 52 -55.1602 53 -56.9020 54 -57.4464 55 -55.3302
56 -54.1645 57 -54.2527 58 -55.6573 59 -54.1360 60 -54.2311
61 -55.9412 62 -54.3441 63 -54.5215 64 -55.3616 65 -54.6301
66 -54.4733 67 -57.1759 68 -55.3468 69 -55.3510 70 -57.2412
71 -55.1916 72 -55.2941 73 -55.3367 74 -55.2696 75 -57.2760
76 -57.1316 77 -55.2552 78 -54.1209 79 -54.1751 80 -55.7008
81 -54.0854 82 -54.1375 83 -56.4064 84 -54.9717 85 -54.9755
86 -55.9900 87 -55.1435 88 -54.5802 89 -57.8257 90 -55.5528
91 -55.5575 92 -57.6687 93 -55.3672 94 -55.3933 95 -55.3752
96 -55.3581 97 -57.3046 98 -57.2463 99 -55.3966 100 -54.5012
101 -54.3884 102 -55.8181 103 -54.2687 104 -54.4756 105 -55.4204
106 -53.7467 107 -53.8115 108 -53.6149 109 -53.9455 110 -54.0118
111 -70.2341 112 -70.5674 113 -70.8653 114 -70.8240 115 -70.6478
116 -70.5237 117 -70.5579 118 -70.6513 119 -71.1422 120 -70.7560
121 -77.2158 122 -75.8057 123 -75.7741 124 -75.8940 125 -75.9582
126 -76.8240 127 -76.0568 128 -76.1453 129 -76.1014 130 -76.1196
131 -77.2632 132 -76.0574 133 -75.8986 134 -75.4884 135 -75.7114
136 -77.1515 137 -75.8099 138 -75.9773 139 -75.9661 140 -75.8423
141 -77.0903 142 -76.6563 143 -76.4003 144 -76.0293 145 -75.9438
146 -37.9072 147 -38.0598 148 -37.5793 149 -37.5860 150 -37.7104
151 -37.7214 152 -37.4448 153 -37.4658 154 -37.7090 155 -37.6119
156 -38.3666 157 -38.1716 158 -37.2369 159 -37.3745 160 -36.9128
161 -37.2423 162 -37.2983 163 -37.3830 164 -37.5377 165 -37.4018
166 -38.2414 167 -38.0759 168 -37.2106 169 -37.6801 170 -37.3709
171 -37.3958 172 -37.5833 173 -37.6826 174 -37.9976 175 -37.8331
176 -38.1326 177 -38.2234 178 -37.2221 179 -37.6386 180 -37.3304
181 -37.1585 182 -37.8299 183 -38.0712 184 -38.1490 185 -37.7091
186 -38.2890 187 -38.3283 188 -37.6621 189 -37.7086 190 -37.5643
191 -37.7802 192 -36.8441 193 -37.0059 194 -37.3028 195 -37.5386
196 -39.8240 197 -36.7787
E-fermi : -0.3433 XC(G=0): -7.3921 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9526 2.00000
2 -22.6520 2.00000
3 -22.6329 2.00000
4 -22.5884 2.00000
5 -22.5873 2.00000
6 -22.5407 2.00000
7 -22.5300 2.00000
8 -22.5030 2.00000
9 -22.4232 2.00000
10 -22.4065 2.00000
11 -22.3584 2.00000
12 -22.3469 2.00000
13 -22.3062 2.00000
14 -22.2571 2.00000
15 -22.1856 2.00000
16 -22.0581 2.00000
17 -22.0496 2.00000
18 -21.9386 2.00000
19 -21.8915 2.00000
20 -21.8424 2.00000
21 -21.8315 2.00000
22 -21.8119 2.00000
23 -21.7604 2.00000
24 -21.7008 2.00000
25 -21.4494 2.00000
26 -20.2508 2.00000
27 -19.9292 2.00000
28 -19.8615 2.00000
29 -19.8522 2.00000
30 -19.7356 2.00000
31 -19.6973 2.00000
32 -19.6854 2.00000
33 -19.6670 2.00000
34 -19.6215 2.00000
35 -19.3454 2.00000
36 -18.1357 2.00000
37 -18.0722 2.00000
38 -17.9292 2.00000
39 -17.8974 2.00000
40 -17.7014 2.00000
41 -17.2513 2.00000
42 -17.0930 2.00000
43 -17.0767 2.00000
44 -16.9376 2.00000
45 -16.8609 2.00000
46 -16.8031 2.00000
47 -16.7234 2.00000
48 -16.6462 2.00000
49 -16.5493 2.00000
50 -16.3630 2.00000
51 -15.9851 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3814.18629 23.80719 -3014.96089 -197.36090 2245.80694 1111.87359
Hartree 5986.98173 9623.68467 6484.79335 -320.08858 1142.48337 202.11009
E(xc) -2773.14431 -2775.25297 -2772.83841 1.00100 5.77338 4.87404
Local -10809.93922-18380.79825-12165.87029 544.38341 -3317.07034 -1234.66367
n-local -1260.63089 -1259.66687 -1258.54248 -8.00385 -0.22221 -5.20980
augment 136.97642 139.31100 140.73913 -0.38396 2.30910 0.25970
Kinetic 11611.03411 11714.06969 11665.71868 -18.41465 -79.31434 -74.59920
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0909182 -10.0280028 -16.1433571 1.1324825 -0.2341102 4.6447417
in kB -11.9171890 -6.6058341 -10.6342550 0.7460101 -0.1542175 3.0596714
external PRESSURE = -9.7190927 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.235E+02 0.309E+02 -.248E+02 0.277E+02 -.342E+02 0.273E+02 -.428E+01 0.327E+01 -.251E+01 -.292E-03 -.248E-03 0.183E-04
-.264E+01 0.381E+02 -.614E+02 0.276E+01 -.426E+02 0.654E+02 -.127E+00 0.449E+01 -.397E+01 -.294E-03 -.284E-03 0.326E-03
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0.326E+02 -.244E+02 0.330E+02 -.329E+02 0.291E+02 -.367E+02 0.283E+00 -.470E+01 0.372E+01 -.443E-03 0.322E-04 -.482E-03
0.404E+02 -.271E+02 0.347E+02 -.447E+02 0.276E+02 -.387E+02 0.439E+01 -.571E+00 0.392E+01 -.551E-03 0.620E-04 -.399E-03
-.562E+02 0.206E+01 0.156E+02 0.605E+02 -.342E+01 -.193E+02 -.433E+01 0.137E+01 0.371E+01 0.596E-03 0.263E-03 -.127E-03
-.710E+02 -.900E+01 -.120E+02 0.766E+02 0.919E+01 0.137E+02 -.561E+01 -.194E+00 -.167E+01 0.293E-03 0.248E-03 -.172E-04
0.452E+02 -.283E+02 -.234E+02 -.495E+02 0.298E+02 0.270E+02 0.432E+01 -.155E+01 -.357E+01 -.631E-03 0.763E-04 0.431E-03
0.752E+02 -.192E+01 0.934E+01 -.808E+02 0.154E+01 -.110E+02 0.560E+01 0.385E+00 0.167E+01 -.868E-03 0.299E-03 0.338E-03
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0.480E+02 0.325E+02 -.620E+01 -.527E+02 -.361E+02 0.643E+01 0.469E+01 0.361E+01 -.234E+00 -.269E-03 -.118E-03 -.297E-03
0.657E+02 0.176E+02 0.125E+02 -.698E+02 -.198E+02 -.163E+02 0.417E+01 0.216E+01 0.376E+01 -.481E-03 0.708E-04 -.323E-05
0.654E+02 0.124E+02 -.862E+01 -.710E+02 -.127E+02 0.102E+02 0.557E+01 0.239E+00 -.156E+01 -.505E-03 -.112E-03 0.206E-03
-.622E+02 -.322E+02 -.495E+02 0.662E+02 0.338E+02 0.534E+02 -.403E+01 -.166E+01 -.384E+01 0.204E-04 0.540E-04 0.227E-04
-.710E+02 -.839E+01 -.317E+02 0.768E+02 0.816E+01 0.304E+02 -.576E+01 0.230E+00 0.134E+01 0.218E-03 0.142E-03 0.186E-03
0.116E+02 -.723E+01 0.420E+02 -.109E+02 0.754E+01 -.479E+02 -.760E+00 -.308E+00 0.589E+01 -.263E-03 -.919E-04 0.119E-03
0.483E+02 -.340E+02 0.472E+02 -.521E+02 0.368E+02 -.505E+02 0.384E+01 -.282E+01 0.331E+01 -.177E-04 -.350E-03 0.511E-04
-.168E+01 0.145E+02 -.594E+02 0.121E+01 -.142E+02 0.651E+02 0.469E+00 -.238E+00 -.568E+01 0.114E-04 -.257E-03 -.101E-03
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0.555E+02 0.317E+02 0.186E+02 -.603E+02 -.351E+02 -.187E+02 0.486E+01 0.337E+01 0.969E-01 0.261E-03 -.102E-03 -.123E-03
0.412E+02 0.308E+02 0.389E+02 -.444E+02 -.353E+02 -.414E+02 0.323E+01 0.444E+01 0.244E+01 -.136E-04 0.156E-03 -.555E-04
0.476E+02 0.298E+02 0.115E+02 -.535E+02 -.298E+02 -.123E+02 0.589E+01 0.447E-01 0.835E+00 0.109E-03 -.982E-04 -.211E-03
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0.621E+01 -.258E+02 -.574E+02 -.792E+01 0.275E+02 0.626E+02 0.172E+01 -.164E+01 -.518E+01 -.296E-04 0.118E-03 0.223E-03
0.734E+02 0.117E+02 0.166E+00 -.792E+02 -.125E+02 0.952E+00 0.573E+01 0.814E+00 -.111E+01 -.403E-03 0.110E-03 -.105E-03
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-.412E+02 -.185E+02 0.138E+02 0.470E+02 0.196E+02 -.148E+02 -.577E+01 -.110E+01 0.987E+00 0.337E-03 -.605E-04 -.144E-03
-.409E+02 0.216E+02 0.634E+02 0.432E+02 -.230E+02 -.686E+02 -.233E+01 0.134E+01 0.524E+01 -.100E-03 -.156E-03 0.180E-03
0.243E+02 -.178E+02 -.570E+02 -.267E+02 0.192E+02 0.622E+02 0.241E+01 -.137E+01 -.521E+01 -.203E-03 0.271E-03 -.977E-04
0.229E+02 0.498E+02 0.549E+02 -.229E+02 -.548E+02 -.578E+02 0.388E-01 0.503E+01 0.300E+01 -.434E-04 0.425E-03 0.278E-03
0.380E+02 0.216E+02 0.613E+02 -.415E+02 -.223E+02 -.660E+02 0.353E+01 0.635E+00 0.464E+01 0.243E-03 0.482E-03 0.436E-03
0.106E+00 -.459E+02 -.372E+02 -.232E+00 0.510E+02 0.402E+02 0.114E+00 -.507E+01 -.297E+01 -.231E-03 -.699E-03 -.696E-03
-.277E+02 -.340E+02 -.467E+02 0.311E+02 0.345E+02 0.514E+02 -.334E+01 -.474E+00 -.477E+01 -.311E-03 -.539E-04 -.198E-03
0.380E+02 -.157E+02 -.444E+02 -.401E+02 0.171E+02 0.498E+02 0.208E+01 -.135E+01 -.535E+01 0.721E-03 -.495E-03 -.496E-03
0.439E+02 -.290E+02 -.179E+02 -.487E+02 0.321E+02 0.184E+02 0.485E+01 -.308E+01 -.438E+00 0.561E-03 -.468E-03 -.561E-04
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-.397E+02 0.357E+02 0.208E+02 0.447E+02 -.386E+02 -.213E+02 -.495E+01 0.291E+01 0.471E+00 -.407E-03 0.171E-03 0.579E-03
0.564E+02 0.226E+01 0.317E+02 -.620E+02 -.411E+01 -.360E+02 0.561E+01 0.184E+01 0.433E+01 0.226E-03 -.204E-04 0.899E-04
0.914E+01 -.182E+02 0.175E+02 -.120E+02 0.200E+02 -.224E+02 0.290E+01 -.183E+01 0.486E+01 0.452E-03 -.316E-03 0.665E-03
-----------------------------------------------------------------------------------------------
0.849E+01 0.516E+01 0.606E+02 0.193E-11 0.162E-11 0.682E-12 -.852E+01 -.518E+01 -.606E+02 -.135E-01 0.207E-02 0.114E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59728 5.95577 11.86857 0.043120 0.031698 0.028616
0.29537 6.65163 12.46544 -0.013242 -0.010652 0.000089
0.38514 7.92574 11.88647 -0.005605 0.001550 -0.001767
12.77472 8.04293 10.85487 0.040027 0.003912 0.032044
1.30995 8.86772 12.32369 -0.016728 -0.010212 -0.010694
2.12158 8.44976 13.37163 0.003752 -0.009101 0.001540
2.04542 7.16558 0.46056 0.002898 -0.003215 0.003616
1.13541 6.21522 0.01427 0.000177 0.001900 0.001127
2.89706 7.13102 1.67725 -0.004022 -0.004022 -0.005898
3.01766 9.27776 0.74287 -0.005776 -0.033237 0.002560
3.65871 9.02030 3.10970 0.005583 0.003182 -0.009331
4.59454 10.04244 3.25159 -0.010805 -0.005998 0.007785
4.68010 10.75206 4.44998 -0.009983 0.000125 0.019060
3.82370 10.41424 5.49625 -0.003182 0.005679 0.019745
2.89220 9.37744 5.36221 0.015429 0.017102 -0.004145
2.80961 8.68004 4.17204 -0.004015 0.002153 0.005355
4.46632 12.20723 7.01627 -0.009395 -0.018038 -0.004393
5.85434 12.30522 7.04385 0.012466 0.007834 0.006359
6.43696 0.02875 7.61867 -0.016699 -0.001010 -0.001305
5.62447 1.03232 8.14636 0.014144 -0.001939 -0.004870
4.23163 0.94309 8.07325 0.003695 -0.008211 -0.002358
3.65708 13.22708 7.50197 0.013069 0.010107 0.008273
7.18294 2.04490 9.84082 -0.016386 0.013451 -0.010672
7.30033 3.41094 10.41285 -0.000744 0.008212 0.005590
6.33916 4.22587 9.80608 0.006870 0.021327 0.010103
5.65389 3.43427 8.76615 -0.005925 0.001815 -0.014445
6.13102 5.55387 10.16124 -0.009597 -0.008192 -0.015579
7.00580 6.03124 11.12743 -0.010734 -0.005130 0.006946
7.98583 5.22378 11.71032 -0.003230 -0.013904 0.003506
8.15962 3.88162 11.39754 0.011239 0.014362 0.019058
8.83865 6.07246 12.56507 -0.007935 0.022051 0.013469
7.19704 7.42073 11.61362 0.042747 -0.043091 0.031335
9.26071 8.52363 12.55859 -0.008317 0.011732 -0.000653
10.26526 8.45993 0.05945 0.001670 0.013719 0.004330
11.25836 9.42891 0.08496 -0.009549 -0.005479 -0.009687
11.22795 10.48077 12.64384 0.010228 -0.000177 0.012397
10.19187 10.58762 11.71729 -0.002702 -0.003012 -0.012270
9.20863 9.60640 11.66702 0.012383 -0.001304 0.011894
12.58267 11.91613 0.42372 -0.002149 -0.001532 -0.004403
0.45104 12.04525 0.79983 -0.001099 0.008495 0.001752
0.76906 12.43980 2.10479 -0.001717 -0.000416 -0.002231
13.20827 12.73691 2.99657 0.000120 -0.001266 -0.005650
11.87405 12.71204 2.56723 0.004921 0.001225 0.002215
11.55581 12.28681 1.29405 0.007934 0.012776 0.008719
12.55468 12.25340 5.28889 0.039799 0.062808 0.012371
12.60885 12.96674 6.56916 0.006555 0.008521 0.003342
0.19385 0.48191 6.50511 0.004860 0.000123 0.003485
0.67708 0.53568 5.08042 -0.013528 -0.014817 0.017245
0.61579 1.16809 7.64080 0.006651 -0.002623 -0.005949
13.31826 0.96065 8.79013 -0.002423 0.012525 0.009794
12.15212 0.20051 8.76410 0.003136 -0.003803 -0.005304
11.78486 12.82455 7.67370 -0.005511 0.000187 0.009476
11.45691 0.30487 10.05879 0.016047 0.011627 -0.009502
0.04688 1.48751 10.20498 0.014900 -0.053494 0.008557
11.92423 1.46605 12.21812 0.005442 -0.006522 -0.001229
10.57470 1.47913 12.61550 -0.005685 -0.002990 0.007319
10.21058 1.92116 0.41522 0.004798 -0.001791 0.001403
11.18387 2.38339 1.30245 -0.001194 0.001351 0.002915
12.52868 2.35208 0.92769 -0.006307 -0.001994 0.001256
12.90047 1.88439 13.14167 -0.007904 -0.003524 0.000793
9.78974 3.36751 3.06411 0.006789 -0.000306 -0.015412
8.84086 4.00923 2.26079 -0.005917 0.000669 0.008692
7.77175 4.68670 2.85208 -0.007334 -0.001990 -0.006310
7.64164 4.72559 4.23821 0.020476 -0.007794 -0.011626
8.58798 4.07008 5.03879 -0.006544 -0.000392 -0.005611
9.65109 3.38910 4.45972 -0.008576 0.005856 0.005137
5.40721 5.34578 5.40263 -0.016237 -0.011673 -0.009671
5.13421 6.48372 6.35152 -0.006890 -0.004873 -0.010953
6.24412 7.33723 6.34373 -0.016241 0.007288 0.013004
7.18570 6.85148 5.31457 0.018262 0.021142 -0.009009
6.39354 8.41363 7.21449 0.008535 -0.010181 -0.015865
5.32425 8.61698 8.07365 -0.003863 -0.008107 0.004035
4.16910 7.83305 8.03076 0.008106 -0.009457 -0.006505
4.04133 6.73323 7.18117 -0.008487 -0.003548 -0.003082
3.16773 8.45280 8.94145 -0.017467 0.000484 0.018907
5.12717 9.71207 9.05084 0.000980 0.003902 0.008103
3.06177 10.73493 10.01768 0.018149 -0.008664 0.006673
1.69850 10.88564 9.74317 -0.003813 0.007631 0.004688
1.02856 12.05265 10.09779 0.015225 -0.021673 -0.001506
1.73381 13.12949 10.64083 -0.014028 0.007449 0.004270
3.06339 12.93655 11.02793 0.010059 -0.007784 0.009337
3.72147 11.74138 10.74337 -0.014476 -0.007043 -0.001212
1.49262 3.63130 10.05702 0.011599 -0.002547 -0.002849
0.09197 3.05695 10.21018 -0.000110 0.028607 0.017677
12.56767 3.57774 9.22218 0.014363 0.003252 0.001659
12.96871 4.28357 8.14043 -0.004740 -0.001267 0.009351
0.90648 4.50997 7.86302 -0.008409 -0.006683 0.003116
1.86199 4.16847 8.75714 -0.007110 0.008013 -0.004228
11.07773 5.83826 7.92860 0.008082 -0.022414 -0.011315
10.87089 6.96046 7.01338 0.002798 0.013307 -0.013974
11.51741 6.67533 5.80175 0.003026 -0.001671 -0.010033
12.30598 5.43499 5.98952 -0.018581 -0.004605 0.011143
11.39475 7.49722 4.68548 0.001416 -0.000158 -0.006163
10.63488 8.64044 4.90199 0.009297 -0.013264 0.001457
10.11201 8.97361 6.15380 0.007036 -0.007024 -0.001512
10.18732 8.14123 7.25652 0.005518 -0.006132 0.002683
9.33314 10.21657 6.02874 0.007691 -0.006362 -0.034158
10.10065 9.61812 3.92247 -0.015914 0.022912 0.001052
8.61462 11.63858 4.14328 0.008500 -0.004168 0.016789
7.82198 11.52105 2.99808 -0.002004 0.009189 0.002716
7.02655 12.59080 2.58940 0.007508 0.000061 0.011827
7.02978 0.37216 3.34028 -0.014994 0.000866 -0.028208
7.86769 0.50078 4.45253 0.002762 0.011356 0.008986
8.66316 12.84628 4.85018 -0.009148 -0.006231 -0.018781
5.58194 1.72304 1.94319 0.008768 -0.002737 0.007347
4.39105 2.44627 2.04814 0.016143 -0.000875 -0.005340
3.74975 2.85568 0.88257 -0.007329 0.005276 0.004470
4.27734 2.53793 13.09826 0.001227 -0.003836 -0.006778
5.46369 1.80865 13.01774 -0.008933 0.004031 0.001732
6.13626 1.40707 0.70035 -0.000480 0.007384 -0.000871
12.05992 6.84919 10.95195 0.005073 -0.009020 0.016029
3.39805 8.44872 1.83497 0.002719 -0.012720 -0.013959
6.18806 2.13673 8.83311 0.001399 -0.016761 -0.009485
8.39847 7.40847 12.36730 -0.001839 0.016424 0.025909
13.38839 12.94990 4.39465 0.002881 -0.005513 -0.010743
12.28227 1.04554 10.90386 0.012831 0.010940 -0.013550
6.71736 5.60181 4.89349 -0.042413 -0.042304 -0.013992
3.76961 9.61605 9.48344 -0.011204 -0.001016 0.014232
12.04716 5.00461 7.33477 0.017358 -0.030689 -0.021081
9.30800 10.52515 4.66593 0.003223 0.005251 -0.024502
3.78432 11.03502 6.71951 -0.001105 -0.026907 -0.029803
12.17091 4.83540 12.11706 -0.024407 0.002791 -0.003540
12.53288 8.94866 10.06927 -0.000127 -0.017277 0.003066
3.09705 6.20021 2.44338 -0.015040 0.030657 -0.029979
3.32644 10.45070 0.60412 0.004402 -0.008609 0.007779
12.25827 11.42312 12.63754 0.017930 0.017231 -0.005429
7.76549 1.03021 10.18167 -0.014165 -0.026465 -0.004436
4.79687 3.81037 7.97701 0.030831 0.001228 0.024836
9.76008 5.71055 13.27951 -0.016826 -0.004580 -0.009110
6.48393 8.38927 11.40257 -0.020597 0.067865 0.001951
10.93787 2.75475 2.61626 0.001985 -0.001390 -0.004383
11.94374 11.22173 5.04775 -0.019240 -0.041943 -0.018297
1.50773 1.27019 4.57815 0.003955 -0.000754 0.003557
10.34649 13.24729 10.30796 -0.021448 0.002336 -0.015917
2.25562 3.70220 11.02685 0.011185 0.014234 0.002999
1.23302 1.01241 10.84489 -0.032133 0.015461 -0.000251
4.70603 4.39785 5.11416 0.033303 0.019614 -0.005477
8.18222 7.40981 4.87549 -0.022114 -0.004647 0.007897
2.02740 8.05392 9.15205 0.035863 -0.013199 -0.013332
5.94008 10.55159 9.39219 -0.026259 -0.010423 -0.000109
6.20000 1.44091 3.14806 -0.015083 0.025573 -0.017853
10.52440 5.63442 9.00769 -0.007224 -0.018795 0.017259
13.05981 4.87570 5.21282 0.014929 -0.027258 -0.003358
8.77593 10.83311 6.93346 -0.017819 0.026207 0.019366
10.24272 9.63740 2.71447 -0.000927 -0.003290 0.018899
1.35222 9.87541 11.91536 0.005022 -0.016050 0.012393
1.03908 5.22912 0.47039 -0.005377 0.013901 -0.010850
5.23043 10.31184 2.41127 0.001593 0.001023 -0.000601
5.38969 11.57195 4.54691 -0.007981 -0.010598 0.007399
2.21534 9.16294 6.18963 -0.005469 -0.007269 -0.006961
2.06746 7.89089 4.05615 -0.003701 -0.003595 -0.017867
6.49815 11.50046 6.69716 -0.014424 -0.014562 -0.008813
7.52056 0.08801 7.70757 -0.008367 -0.005649 0.001220
3.60829 1.72467 8.50139 0.018115 -0.001470 0.004157
2.58013 13.08298 7.49491 -0.007296 -0.006355 -0.001563
5.36719 6.17089 9.68932 0.027419 0.001627 0.020810
8.94043 3.27518 11.85799 -0.025264 0.002055 -0.013911
10.28608 7.65029 0.78125 -0.007229 0.020775 -0.009130
12.03332 9.38385 0.84833 0.009833 0.007386 -0.005260
10.14787 11.43507 11.03698 0.019973 0.007913 -0.006904
8.40496 9.69260 10.93639 0.014050 0.008181 0.002048
1.24748 11.78755 0.10240 0.012567 0.001577 -0.002208
1.81110 12.47350 2.42332 0.008388 -0.002015 0.008366
11.07628 13.00279 3.25052 0.008318 -0.003239 -0.006649
10.51634 12.21665 0.97722 0.004970 0.000931 -0.005681
1.48073 1.82971 7.61003 -0.010981 -0.017494 0.004753
10.92078 12.15813 7.70585 0.005129 0.004098 -0.008527
9.80772 1.10830 11.93799 0.003154 -0.004907 0.001038
9.16280 1.88137 0.71143 0.003732 -0.002225 -0.000022
13.28709 2.66903 1.64523 0.002593 -0.000826 0.001730
0.48732 1.84729 12.88592 0.006286 -0.005156 -0.003417
8.97157 4.04752 1.18299 0.006429 -0.000690 -0.003171
7.05329 5.22123 2.22821 0.005608 -0.008454 0.006336
8.49756 4.11910 6.12651 -0.004201 -0.000984 -0.004981
10.40099 2.88623 5.07196 0.009028 0.000501 -0.001594
7.26895 9.06343 7.22389 -0.021760 -0.005440 0.007729
3.14464 6.11744 7.16408 0.012736 -0.001085 -0.014358
1.12395 10.08485 9.28451 0.015731 0.006687 0.002742
13.43017 12.07483 9.93733 -0.002091 0.006919 0.005186
3.59202 0.33488 11.54357 -0.008771 0.015579 0.004254
4.76166 11.62121 11.03351 -0.006468 -0.002563 0.003304
13.23010 3.35378 11.21998 0.010411 0.012264 0.004764
11.51072 3.40894 9.42293 0.002494 0.000609 0.005860
1.17867 4.98598 6.92085 0.001881 -0.003345 -0.007486
2.91436 4.38285 8.57817 0.011804 0.001067 -0.002683
11.82937 7.24894 3.71606 -0.009313 -0.004879 0.021640
9.73531 8.38605 8.21836 0.004956 -0.000210 -0.012667
7.80300 10.58160 2.44512 -0.001827 0.018635 0.015901
6.37139 12.47536 1.72755 -0.005879 0.013094 0.001204
7.85197 1.43562 5.00763 -0.011321 0.023024 -0.002094
9.29491 12.93700 5.73152 -0.005342 0.006363 -0.005239
4.00423 2.69161 3.03801 -0.009562 0.010867 0.002535
2.82893 3.43516 0.96043 -0.007414 0.010162 -0.007060
5.88278 1.53263 12.04976 -0.003701 -0.000963 0.005246
7.07437 0.85829 0.62297 -0.014528 0.011886 0.005465
11.27664 6.59781 10.34238 -0.036791 -0.012945 -0.026782
3.75844 2.86246 12.19849 -0.004327 -0.002476 -0.001770
-----------------------------------------------------------------------------------
total drift: -0.041815 -0.018777 0.035147
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4106887589 eV
energy without entropy= -1428.4599153628 energy(sigma->0) = -1428.42709763
d Force = 0.1546750E-02[ 0.445E-03, 0.265E-02] d Energy = 0.1548344E-02-0.159E-05
d Force = 0.2838166E+01[ 0.283E+01, 0.284E+01] d Ewald = 0.2838168E+01-0.196E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001548 1 .order -0.001547 -0.002649 -0.000445
(g-gl).g = 0.706E-02 g.g = 0.704E-02 gl.gl = 0.710E-02
g(Force) = 0.704E-02 g(Stress)= 0.000E+00 ortho =-0.821E-05
gamma = 0.99431
trial = 0.37652
opt step = 0.45255 (harmonic = 0.45255) maximal distance =0.00192381
next E = -1428.410732 (d E = -0.00159)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.2308087E-04 (-0.1194184E-02)
number of electron 692.0000029 magnetization
augmentation part 29.5249595 magnetization
free energy = -0.142841071195E+04 energy without entropy= -0.142845996707E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.2526343E-04 (-0.3048256E-04)
number of electron 692.0000029 magnetization
augmentation part 29.5248472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8988
0.8988
free energy = -0.142841073721E+04 energy without entropy= -0.142845999745E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 508
total energy-change (2. order) : 0.1807821E-05 (-0.7083297E-06)
number of electron 692.0000029 magnetization
augmentation part 29.5248472 magnetization
free energy = -0.142841073540E+04 energy without entropy= -0.142845998903E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1069 2 -55.1869 3 -55.2076 4 -57.1299 5 -55.0487
6 -55.2541 7 -55.2695 8 -55.1549 9 -57.1900 10 -57.2170
11 -55.3020 12 -54.3864 13 -54.2709 14 -55.8150 15 -54.3207
16 -54.4387 17 -55.6261 18 -54.2102 19 -54.3074 20 -55.3468
21 -54.3640 22 -54.1997 23 -57.3767 24 -55.4856 25 -55.4822
26 -57.4175 27 -55.3881 28 -55.4922 29 -55.4569 30 -55.3057
31 -57.3516 32 -57.4057 33 -55.2691 34 -54.0757 35 -54.0307
36 -55.3890 37 -53.8309 38 -54.0975 39 -55.5350 40 -54.1008
41 -54.2689 42 -55.2173 43 -54.2304 44 -54.0893 45 -57.2710
46 -55.2917 47 -55.3732 48 -57.2613 49 -55.2397 50 -55.4445
51 -55.2125 52 -55.1603 53 -56.9022 54 -57.4458 55 -55.3301
56 -54.1646 57 -54.2528 58 -55.6572 59 -54.1362 60 -54.2312
61 -55.9413 62 -54.3441 63 -54.5217 64 -55.3620 65 -54.6303
66 -54.4735 67 -57.1758 68 -55.3469 69 -55.3510 70 -57.2405
71 -55.1917 72 -55.2940 73 -55.3367 74 -55.2698 75 -57.2752
76 -57.1309 77 -55.2552 78 -54.1212 79 -54.1751 80 -55.7008
81 -54.0860 82 -54.1378 83 -56.4061 84 -54.9714 85 -54.9750
86 -55.9895 87 -55.1432 88 -54.5799 89 -57.8260 90 -55.5527
91 -55.5573 92 -57.6694 93 -55.3670 94 -55.3930 95 -55.3748
96 -55.3580 97 -57.3051 98 -57.2456 99 -55.3971 100 -54.5018
101 -54.3889 102 -55.8188 103 -54.2700 104 -54.4761 105 -55.4209
106 -53.7470 107 -53.8118 108 -53.6153 109 -53.9456 110 -54.0119
111 -70.2350 112 -70.5674 113 -70.8649 114 -70.8230 115 -70.6472
116 -70.5226 117 -70.5587 118 -70.6512 119 -71.1420 120 -70.7551
121 -77.2153 122 -75.8064 123 -75.7738 124 -75.8924 125 -75.9581
126 -76.8234 127 -76.0575 128 -76.1436 129 -76.1003 130 -76.1223
131 -77.2630 132 -76.0598 133 -75.8985 134 -75.4889 135 -75.7112
136 -77.1502 137 -75.8091 138 -75.9760 139 -75.9647 140 -75.8412
141 -77.0910 142 -76.6570 143 -76.4012 144 -76.0305 145 -75.9428
146 -37.9076 147 -38.0597 148 -37.5798 149 -37.5860 150 -37.7103
151 -37.7217 152 -37.4460 153 -37.4663 154 -37.7095 155 -37.6124
156 -38.3666 157 -38.1715 158 -37.2367 159 -37.3746 160 -36.9133
161 -37.2427 162 -37.2985 163 -37.3832 164 -37.5373 165 -37.4012
166 -38.2407 167 -38.0769 168 -37.2107 169 -37.6800 170 -37.3711
171 -37.3958 172 -37.5830 173 -37.6822 174 -37.9976 175 -37.8332
176 -38.1326 177 -38.2235 178 -37.2224 179 -37.6394 180 -37.3315
181 -37.1591 182 -37.8300 183 -38.0707 184 -38.1490 185 -37.7091
186 -38.2881 187 -38.3286 188 -37.6622 189 -37.7096 190 -37.5656
191 -37.7812 192 -36.8444 193 -37.0061 194 -37.3030 195 -37.5382
196 -39.8250 197 -36.7787
E-fermi : -0.3433 XC(G=0): -7.3922 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9539 2.00000
2 -22.6503 2.00000
3 -22.6324 2.00000
4 -22.5879 2.00000
5 -22.5870 2.00000
6 -22.5423 2.00000
7 -22.5303 2.00000
8 -22.5044 2.00000
9 -22.4251 2.00000
10 -22.4091 2.00000
11 -22.3570 2.00000
12 -22.3465 2.00000
13 -22.3044 2.00000
14 -22.2570 2.00000
15 -22.1872 2.00000
16 -22.0580 2.00000
17 -22.0523 2.00000
18 -21.9396 2.00000
19 -21.8939 2.00000
20 -21.8411 2.00000
21 -21.8293 2.00000
22 -21.8094 2.00000
23 -21.7614 2.00000
24 -21.7020 2.00000
25 -21.4493 2.00000
26 -20.2509 2.00000
27 -19.9285 2.00000
28 -19.8611 2.00000
29 -19.8516 2.00000
30 -19.7356 2.00000
31 -19.6972 2.00000
32 -19.6851 2.00000
33 -19.6666 2.00000
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35 -19.3464 2.00000
36 -18.1354 2.00000
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47 -16.7234 2.00000
48 -16.6462 2.00000
49 -16.5490 2.00000
50 -16.3628 2.00000
51 -15.9848 2.00000
52 -15.9127 2.00000
53 -15.8195 2.00000
54 -15.7085 2.00000
55 -15.5721 2.00000
56 -15.3237 2.00000
57 -15.2506 2.00000
58 -15.2258 2.00000
59 -15.0370 2.00000
60 -14.9596 2.00000
61 -14.9440 2.00000
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63 -14.7104 2.00000
64 -14.6780 2.00000
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68 -14.1831 2.00000
69 -14.1527 2.00000
70 -14.1322 2.00000
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74 -13.9307 2.00000
75 -13.8836 2.00000
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88 -12.4537 2.00000
89 -12.3964 2.00000
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91 -12.1357 2.00000
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93 -11.9443 2.00000
94 -11.7015 2.00000
95 -11.6750 2.00000
96 -11.5735 2.00000
97 -11.4247 2.00000
98 -11.4005 2.00000
99 -11.2762 2.00000
100 -11.1774 2.00000
101 -11.1300 2.00000
102 -11.0245 2.00000
103 -11.0004 2.00000
104 -10.9551 2.00000
105 -10.9321 2.00000
106 -10.8547 2.00000
107 -10.7918 2.00000
108 -10.6446 2.00000
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110 -10.5217 2.00000
111 -10.5011 2.00000
112 -10.4831 2.00000
113 -10.3724 2.00000
114 -10.3316 2.00000
115 -10.2881 2.00000
116 -10.2294 2.00000
117 -10.2228 2.00000
118 -10.1572 2.00000
119 -10.1380 2.00000
120 -10.0556 2.00000
121 -10.0106 2.00000
122 -9.9599 2.00000
123 -9.8728 2.00000
124 -9.7536 2.00000
125 -9.6634 2.00000
126 -9.5242 2.00000
127 -9.4234 2.00000
128 -9.3689 2.00000
129 -9.2758 2.00000
130 -9.1697 2.00000
131 -9.1316 2.00000
132 -9.0728 2.00000
133 -9.0492 2.00000
134 -8.9987 2.00000
135 -8.9075 2.00000
136 -8.8161 2.00000
137 -8.7733 2.00000
138 -8.7565 2.00000
139 -8.7414 2.00000
140 -8.6577 2.00000
141 -8.6470 2.00000
142 -8.4185 2.00000
143 -8.3545 2.00000
144 -8.3016 2.00000
145 -8.2363 2.00000
146 -8.1027 2.00000
147 -8.0645 2.00000
148 -8.0451 2.00000
149 -7.9799 2.00000
150 -7.8650 2.00000
151 -7.8231 2.00000
152 -7.8089 2.00000
153 -7.7524 2.00000
154 -7.7443 2.00000
155 -7.6704 2.00000
156 -7.6269 2.00000
157 -7.5869 2.00000
158 -7.5309 2.00000
159 -7.4845 2.00000
160 -7.3819 2.00000
161 -7.3477 2.00000
162 -7.3012 2.00000
163 -7.2565 2.00000
164 -7.1732 2.00000
165 -7.1496 2.00000
166 -7.1106 2.00000
167 -7.1004 2.00000
168 -7.0812 2.00000
169 -7.0742 2.00000
170 -7.0642 2.00000
171 -7.0048 2.00000
172 -6.9821 2.00000
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174 -6.9615 2.00000
175 -6.9215 2.00000
176 -6.8876 2.00000
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195 -6.3529 2.00000
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198 -6.3116 2.00000
199 -6.2911 2.00000
200 -6.2455 2.00000
201 -6.2248 2.00000
202 -6.1811 2.00000
203 -6.1517 2.00000
204 -6.1338 2.00000
205 -6.1062 2.00000
206 -6.0761 2.00000
207 -6.0668 2.00000
208 -6.0514 2.00000
209 -6.0039 2.00000
210 -5.9869 2.00000
211 -5.9607 2.00000
212 -5.9498 2.00000
213 -5.9046 2.00000
214 -5.8966 2.00000
215 -5.8713 2.00000
216 -5.8656 2.00000
217 -5.8464 2.00000
218 -5.8204 2.00000
219 -5.8109 2.00000
220 -5.7789 2.00000
221 -5.7528 2.00000
222 -5.7253 2.00000
223 -5.7079 2.00000
224 -5.6643 2.00000
225 -5.6448 2.00000
226 -5.6339 2.00000
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230 -5.5045 2.00000
231 -5.4850 2.00000
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242 -5.2063 2.00000
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244 -5.1565 2.00000
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246 -5.1273 2.00000
247 -5.0686 2.00000
248 -5.0553 2.00000
249 -5.0429 2.00000
250 -5.0271 2.00000
251 -5.0088 2.00000
252 -4.9580 2.00000
253 -4.9284 2.00000
254 -4.9164 2.00000
255 -4.8865 2.00000
256 -4.8632 2.00000
257 -4.8007 2.00000
258 -4.7905 2.00000
259 -4.7688 2.00000
260 -4.7342 2.00000
261 -4.7167 2.00000
262 -4.6803 2.00000
263 -4.6447 2.00000
264 -4.5945 2.00000
265 -4.5783 2.00000
266 -4.5133 2.00000
267 -4.4359 2.00000
268 -4.3501 2.00000
269 -4.3010 2.00000
270 -4.2712 2.00000
271 -4.2460 2.00000
272 -4.1023 2.00000
273 -4.0985 2.00000
274 -4.0673 2.00000
275 -4.0371 2.00000
276 -3.9480 2.00000
277 -3.9466 2.00000
278 -3.8207 2.00000
279 -3.7625 2.00000
280 -3.6605 2.00000
281 -3.5597 2.00000
282 -3.5201 2.00000
283 -3.4088 2.00000
284 -3.3995 2.00000
285 -3.3773 2.00000
286 -3.3613 2.00000
287 -3.2268 2.00000
288 -3.0900 2.00000
289 -3.0165 2.00000
290 -2.9418 2.00000
291 -2.8919 2.00000
292 -2.8611 2.00000
293 -2.8308 2.00000
294 -2.8226 2.00000
295 -2.8026 2.00000
296 -2.7684 2.00000
297 -2.7338 2.00000
298 -2.7062 2.00000
299 -2.6941 2.00000
300 -2.6318 2.00000
301 -2.5858 2.00000
302 -2.5786 2.00000
303 -2.5505 2.00000
304 -2.5120 2.00000
305 -2.4673 2.00000
306 -2.4470 2.00000
307 -2.4258 2.00000
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310 -2.3250 2.00000
311 -2.3047 2.00000
312 -2.2716 2.00000
313 -2.2541 2.00000
314 -2.2381 2.00000
315 -2.1883 2.00000
316 -2.1705 2.00000
317 -2.1347 2.00000
318 -2.0323 2.00000
319 -1.9429 2.00000
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322 -1.8165 2.00000
323 -1.8054 2.00000
324 -1.7709 2.00000
325 -1.7601 2.00000
326 -1.7433 2.00000
327 -1.7270 2.00000
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329 -1.6432 2.00000
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333 -1.5002 2.00000
334 -1.4548 2.00000
335 -1.4490 2.00000
336 -1.4226 2.00000
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338 -1.3608 2.00000
339 -1.3337 2.00000
340 -1.2659 2.00000
341 -1.1560 2.00000
342 -0.8374 2.00264
343 -0.6643 2.04570
344 -0.5939 2.07068
345 -0.5007 1.97314
346 -0.4800 1.90783
347 0.5287 -0.00000
348 0.6270 -0.00000
349 0.8292 -0.00000
350 0.8904 -0.00000
351 1.0720 -0.00000
352 1.2028 -0.00000
353 1.6581 -0.00000
354 1.6767 -0.00000
355 1.8252 -0.00000
356 1.8474 -0.00000
357 1.8940 -0.00000
358 1.9568 -0.00000
359 1.9790 -0.00000
360 2.1577 -0.00000
361 2.2218 -0.00000
362 2.7317 -0.00000
363 2.9664 -0.00000
364 3.0672 -0.00000
365 3.0798 -0.00000
366 3.1285 -0.00000
367 3.2213 -0.00000
368 3.2489 -0.00000
369 3.2755 -0.00000
370 3.3608 -0.00000
371 3.3703 -0.00000
372 3.4145 -0.00000
373 3.4407 -0.00000
374 3.5353 -0.00000
375 3.6067 -0.00000
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380 3.8373 -0.00000
381 3.8718 -0.00000
382 4.0445 -0.00000
383 4.1290 -0.00000
384 4.2295 -0.00000
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386 4.6236 -0.00000
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392 4.8211 -0.00000
393 4.8597 -0.00000
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395 4.9326 -0.00000
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397 5.0144 0.00000
398 5.0392 0.00000
399 5.0620 0.00000
400 5.0861 0.00000
401 5.1058 0.00000
402 5.1540 0.00000
403 5.1664 0.00000
404 5.1969 0.00000
405 5.2812 0.00000
406 5.3116 0.00000
407 5.4395 0.00000
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445 7.2293 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.142 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.303 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.129 -4.359 -0.452 -0.026 -0.316 -0.105 -0.003 -0.070
-4.359 2.233 0.286 0.049 0.242 0.067 0.002 0.046
-0.452 0.286 1.884 -0.202 0.248 0.204 -0.040 0.035
-0.026 0.049 -0.202 1.399 0.206 -0.040 0.119 0.027
-0.316 0.242 0.248 0.206 1.530 0.035 0.027 0.131
-0.105 0.067 0.204 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.040 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3814.47538 23.43981 -3014.87667 -197.37991 2245.99619 1111.82222
Hartree 5986.75524 9623.24173 6484.85588 -320.09114 1142.61652 202.17673
E(xc) -2773.14243 -2775.24896 -2772.83589 1.00098 5.77387 4.87360
Local -10809.44865-18379.94859-12166.03708 544.39282 -3317.38823 -1234.70001
n-local -1260.62632 -1259.65560 -1258.53960 -8.00340 -0.22014 -5.20720
augment 136.97931 139.30971 140.74283 -0.38345 2.30948 0.25950
Kinetic 11611.04919 11713.91414 11665.74006 -18.41523 -79.36539 -74.58990
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0915077 -10.1302044 -16.1329218 1.1206601 -0.2776925 4.6349414
in kB -11.9175773 -6.6731582 -10.6273809 0.7382222 -0.1829268 3.0532155
external PRESSURE = -9.7393722 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.481E+02 -.147E+02 -.764E+02 0.517E+02 0.159E+02 0.787E+02 -.354E+01 -.114E+01 -.224E+01 0.744E-03 -.489E-04 0.110E-03
-.557E+02 0.692E+02 -.963E+02 0.562E+02 -.699E+02 0.969E+02 -.526E+00 0.648E+00 -.575E+00 0.287E-03 0.554E-03 -.823E-04
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-----------------------------------------------------------------------------------------------
0.844E+01 0.516E+01 0.606E+02 0.361E-12 0.185E-12 0.251E-11 -.849E+01 -.520E+01 -.606E+02 0.182E-02 0.152E-01 0.136E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59716 5.95579 11.86854 0.048037 0.037693 0.029531
0.29533 6.65154 12.46546 -0.012287 -0.009246 0.000540
0.38511 7.92567 11.88650 -0.003042 0.003313 0.000024
12.77472 8.04275 10.85494 0.041109 0.006013 0.032489
1.30996 8.86783 12.32365 -0.018760 -0.015425 -0.010434
2.12160 8.44979 13.37156 0.004024 -0.010675 0.002409
2.04544 7.16557 0.46051 -0.000118 -0.004532 0.001028
1.13537 6.21506 0.01431 0.001592 0.004974 0.001129
2.89703 7.13116 1.67711 -0.001492 -0.013244 0.002324
3.01774 9.27770 0.74287 -0.007497 -0.035859 0.002633
3.65868 9.02030 3.10973 0.006169 0.002880 -0.010311
4.59455 10.04247 3.25158 -0.012335 -0.006256 0.010863
4.68017 10.75212 4.44996 -0.013081 -0.001686 0.022133
3.82370 10.41423 5.49632 -0.002781 0.002647 0.012531
2.89213 9.37735 5.36211 0.018112 0.019757 -0.004315
2.80948 8.67991 4.17192 -0.002546 0.005110 0.007411
4.46638 12.20726 7.01632 -0.012056 -0.024516 -0.007074
5.85433 12.30503 7.04375 0.014941 0.013951 0.009733
6.43694 0.02868 7.61864 -0.018124 -0.004342 -0.003112
5.62442 1.03221 8.14629 0.014700 0.000649 -0.003751
4.23156 0.94312 8.07329 0.005496 -0.010129 -0.003453
3.65710 13.22705 7.50196 0.012652 0.012683 0.009945
7.18293 2.04474 9.84079 -0.018273 0.018217 -0.012216
7.30048 3.41085 10.41294 -0.005970 0.008549 0.001275
6.33929 4.22584 9.80614 0.007074 0.024765 0.011500
5.65410 3.43424 8.76628 -0.015064 0.003352 -0.023418
6.13103 5.55399 10.16127 -0.011271 -0.012796 -0.018663
7.00564 6.03136 11.12745 -0.006840 -0.002732 0.011960
7.98571 5.22386 11.71036 -0.004218 -0.016405 0.002282
8.15962 3.88159 11.39759 0.012819 0.016621 0.021250
8.83845 6.07249 12.56508 -0.003741 0.022830 0.017267
7.19688 7.42105 11.61383 0.058753 -0.068962 0.033303
9.26072 8.52380 12.55873 -0.009898 0.009201 -0.001185
10.26526 8.46002 0.05956 0.002012 0.014719 0.002941
11.25845 9.42900 0.08488 -0.012054 -0.008965 -0.008115
11.22801 10.48080 12.64372 0.012216 0.001598 0.014740
10.19201 10.58778 11.71716 -0.006070 -0.005955 -0.012881
9.20870 9.60652 11.66705 0.014006 -0.000844 0.012086
12.58274 11.91627 0.42365 -0.002273 -0.003383 -0.004081
0.45112 12.04530 0.79982 -0.001573 0.009418 0.003263
0.76910 12.43979 2.10486 -0.001609 -0.001452 -0.006189
13.20828 12.73689 2.99656 0.001503 -0.000344 -0.003407
11.87408 12.71203 2.56722 0.003698 0.001623 0.001916
11.55590 12.28684 1.29400 0.005519 0.013743 0.010294
12.55467 12.25326 5.28882 0.051867 0.085514 0.019915
12.60879 12.96674 6.56915 0.007220 0.007080 -0.000531
0.19380 0.48189 6.50510 0.005644 0.000792 0.003813
0.67705 0.53566 5.08044 -0.015629 -0.017361 0.018807
0.61586 1.16804 7.64077 0.007356 -0.001134 -0.004848
13.31834 0.96065 8.79014 -0.005097 0.011703 0.010056
12.15216 0.20048 8.76406 0.002458 -0.004876 -0.007716
11.78479 12.82449 7.67357 -0.002555 0.004433 0.015309
11.45683 0.30485 10.05870 0.023198 0.015208 -0.009754
0.04681 1.48760 10.20504 0.017030 -0.057572 0.009017
11.92420 1.46600 12.21820 0.007187 -0.007266 -0.005174
10.57470 1.47911 12.61551 -0.007280 -0.003466 0.007703
10.21061 1.92115 0.41521 0.004530 -0.002127 0.001656
11.18391 2.38336 1.30243 -0.002201 0.002076 0.003719
12.52872 2.35209 0.92770 -0.006454 -0.002811 0.000147
12.90047 1.88435 13.14164 -0.007035 -0.002603 0.003856
9.78978 3.36752 3.06414 0.005969 0.000106 -0.016231
8.84089 4.00924 2.26080 -0.006432 0.000425 0.008036
7.77170 4.68662 2.85206 -0.006887 -0.001239 -0.009117
7.64163 4.72552 4.23813 0.019901 -0.007496 -0.009405
8.58794 4.07002 5.03874 -0.005328 -0.000405 -0.005344
9.65114 3.38911 4.45975 -0.008630 0.005534 0.004622
5.40722 5.34578 5.40249 -0.023789 -0.023196 -0.012309
5.13408 6.48361 6.35144 -0.004049 -0.004217 -0.012468
6.24402 7.33713 6.34364 -0.017151 0.011537 0.017254
7.18545 6.85140 5.31459 0.030876 0.025262 -0.015567
6.39357 8.41364 7.21444 0.009691 -0.011774 -0.017625
5.32438 8.61695 8.07363 -0.008943 -0.007849 0.007104
4.16918 7.83304 8.03073 0.008615 -0.012485 -0.008897
4.04129 6.73315 7.18106 -0.010268 -0.001397 -0.000101
3.16791 8.45272 8.94141 -0.029667 -0.001361 0.022706
5.12708 9.71200 9.05098 0.007314 0.009767 0.008235
3.06169 10.73501 10.01777 0.019301 -0.011354 0.005800
1.69843 10.88563 9.74314 -0.001789 0.008898 0.005952
1.02857 12.05270 10.09782 0.017383 -0.025500 -0.002044
1.73387 13.12942 10.64096 -0.017341 0.011466 0.003646
3.06341 12.93670 11.02806 0.011250 -0.012391 0.008288
3.72143 11.74146 10.74346 -0.015956 -0.006839 -0.001364
1.49267 3.63140 10.05705 0.011502 -0.004005 -0.002724
0.09197 3.05698 10.21036 0.000989 0.031577 0.015259
12.56771 3.57783 9.22230 0.014057 0.002738 0.000411
12.96869 4.28353 8.14037 -0.002654 -0.002806 0.012527
0.90652 4.50994 7.86295 -0.008184 -0.007254 0.005379
1.86210 4.16853 8.75715 -0.011034 0.008324 -0.006621
11.07771 5.83817 7.92857 0.011320 -0.023178 -0.016919
10.87093 6.96037 7.01335 0.003151 0.013008 -0.013081
11.51749 6.67524 5.80171 0.002772 -0.003735 -0.007550
12.30603 5.43474 5.98945 -0.024217 0.000764 0.016305
11.39478 7.49714 4.68554 0.002811 0.001316 -0.011113
10.63493 8.64043 4.90206 0.008108 -0.012243 0.001416
10.11207 8.97357 6.15392 0.005020 -0.001660 -0.006400
10.18737 8.14118 7.25655 0.005417 -0.006240 0.003490
9.33305 10.21672 6.02879 0.016285 -0.017505 -0.044808
10.10060 9.61814 3.92251 -0.015074 0.022910 -0.002072
8.61449 11.63873 4.14317 0.010960 -0.005726 0.019493
7.82191 11.52106 2.99797 -0.001289 0.009865 0.004812
7.02651 12.59092 2.58943 0.010311 -0.003272 0.013364
7.02984 0.37221 3.34041 -0.019723 0.003945 -0.033927
7.86764 0.50105 4.45261 0.003199 0.009806 0.009205
8.66307 12.84648 4.85014 -0.009821 -0.009261 -0.020633
5.58195 1.72318 1.94321 0.006136 -0.002794 0.003277
4.39091 2.44636 2.04809 0.020358 -0.003173 -0.005939
3.74964 2.85574 0.88249 -0.006901 0.005247 0.007021
4.27730 2.53794 13.09827 0.001764 -0.004375 -0.008905
5.46368 1.80864 13.01775 -0.010181 0.004998 0.002251
6.13625 1.40711 0.70035 0.000028 0.007607 0.000116
12.05985 6.84916 10.95195 0.006015 -0.009503 0.017195
3.39813 8.44873 1.83503 0.000733 -0.014240 -0.018675
6.18806 2.13664 8.83301 0.003952 -0.013883 -0.006352
8.39835 7.40856 12.36760 -0.002480 0.018174 0.024819
13.38845 12.94991 4.39464 0.001290 -0.007195 -0.011988
12.28223 1.04549 10.90388 0.012516 0.011509 -0.013576
6.71734 5.60175 4.89332 -0.045826 -0.041169 -0.011411
3.76957 9.61598 9.48362 -0.009362 -0.001569 0.012733
12.04708 5.00438 7.33469 0.017265 -0.029632 -0.022566
9.30791 10.52520 4.66590 0.004009 0.005537 -0.024248
3.78437 11.03487 6.71951 -0.000639 -0.022705 -0.025351
12.17084 4.83558 12.11708 -0.028476 -0.006360 -0.001593
12.53300 8.94852 10.06941 -0.001468 -0.013860 -0.000699
3.09691 6.20017 2.44328 -0.016037 0.035838 -0.033936
3.32645 10.45059 0.60422 0.005828 -0.003860 0.006781
12.25826 11.42320 12.63755 0.019742 0.018238 -0.007130
7.76527 1.03002 10.18153 -0.011329 -0.030346 -0.001748
4.79697 3.81049 7.97709 0.035634 -0.000675 0.028978
9.75997 5.71043 13.27943 -0.017817 -0.003743 -0.009583
6.48421 8.38939 11.40270 -0.035168 0.087247 -0.001748
10.93786 2.75475 2.61625 0.003193 -0.001888 -0.004573
11.94388 11.22192 5.04775 -0.030432 -0.061484 -0.023444
1.50773 1.27014 4.57827 0.007071 0.001887 0.001742
10.34645 13.24738 10.30777 -0.027054 0.000565 -0.014909
2.25571 3.70229 11.02682 0.011553 0.014799 0.003909
1.23303 1.01233 10.84502 -0.033698 0.017469 -0.000266
4.70603 4.39766 5.11403 0.039603 0.028878 -0.002948
8.18209 7.40985 4.87556 -0.027185 -0.007278 0.009990
2.02746 8.05370 9.15198 0.043272 -0.010914 -0.014613
5.93996 10.55172 9.39227 -0.029835 -0.014856 -0.001743
6.20005 1.44100 3.14794 -0.013803 0.025525 -0.013430
10.52450 5.63422 9.00759 -0.010481 -0.019068 0.022479
13.05988 4.87551 5.21290 0.017632 -0.029579 -0.007290
8.77590 10.83323 6.93325 -0.023667 0.032836 0.029692
10.24272 9.63740 2.71445 -0.001241 -0.003479 0.022118
1.35233 9.87553 11.91542 0.004309 -0.015708 0.011602
1.03895 5.22891 0.47040 -0.004650 0.015698 -0.011091
5.23044 10.31187 2.41134 0.002569 0.001110 -0.002613
5.38975 11.57202 4.54703 -0.008227 -0.011072 0.006654
2.21533 9.16290 6.18952 -0.006913 -0.007904 -0.005480
2.06733 7.89076 4.05600 -0.003237 -0.003199 -0.017923
6.49807 11.50025 6.69704 -0.014201 -0.014600 -0.008744
7.52051 0.08799 7.70761 -0.007536 -0.005709 0.001034
3.60843 1.72482 8.50153 0.017475 -0.002387 0.003488
2.58020 13.08298 7.49492 -0.009035 -0.007051 -0.001793
5.36724 6.17120 9.68944 0.027688 -0.000372 0.020259
8.94038 3.27490 11.85790 -0.025516 0.004455 -0.013174
10.28594 7.65027 0.78126 -0.006386 0.021855 -0.008994
12.03332 9.38385 0.84827 0.011211 0.008142 -0.004889
10.14806 11.43525 11.03685 0.019750 0.006814 -0.006413
8.40509 9.69265 10.93640 0.012904 0.008549 0.001201
1.24752 11.78757 0.10240 0.013339 0.001511 -0.002522
1.81114 12.47349 2.42336 0.008630 -0.002056 0.008796
11.07630 13.00281 3.25054 0.009058 -0.003675 -0.007561
10.51638 12.21666 0.97720 0.005930 0.001003 -0.005729
1.48083 1.82973 7.61012 -0.012603 -0.019093 0.003894
10.92077 12.15811 7.70577 0.003530 0.002950 -0.008576
9.80772 1.10824 11.93798 0.003585 -0.004683 0.001459
9.16282 1.88133 0.71141 0.003788 -0.001998 0.000212
13.28711 2.66903 1.64528 0.002651 -0.000850 0.001359
0.48735 1.84726 12.88592 0.005617 -0.005328 -0.003732
8.97160 4.04752 1.18298 0.006570 -0.000696 -0.002615
7.05322 5.22125 2.22822 0.006615 -0.009487 0.006827
8.49752 4.11910 6.12645 -0.004427 -0.001019 -0.004420
10.40110 2.88620 5.07193 0.008150 0.001127 -0.001598
7.26891 9.06361 7.22407 -0.022252 -0.007441 0.006267
3.14464 6.11726 7.16390 0.013011 0.000153 -0.013654
1.12407 10.08472 9.28445 0.015003 0.007389 0.002912
13.43027 12.07482 9.93738 -0.004991 0.007908 0.004951
3.59194 0.33510 11.54363 -0.008154 0.015652 0.004653
4.76157 11.62115 11.03351 -0.004688 -0.002337 0.004005
13.23016 3.35397 11.22015 0.010561 0.011368 0.004298
11.51078 3.40891 9.42298 0.002305 0.000884 0.005960
1.17865 4.98597 6.92079 0.002403 -0.003374 -0.007968
2.91448 4.38286 8.57811 0.011661 0.001108 -0.002290
11.82940 7.24881 3.71602 -0.010656 -0.003878 0.024359
9.73528 8.38615 8.21830 0.005221 -0.001210 -0.011812
7.80304 10.58144 2.44518 -0.002516 0.021088 0.016046
6.37144 12.47537 1.72762 -0.007890 0.014369 -0.000539
7.85185 1.43594 5.00764 -0.011012 0.021879 -0.002486
9.29481 12.93704 5.73139 -0.003619 0.006941 -0.002857
4.00421 2.69167 3.03797 -0.010602 0.011478 0.003357
2.82884 3.43528 0.96042 -0.007087 0.009775 -0.007752
5.88277 1.53262 12.04981 -0.003696 -0.001085 0.004450
7.07440 0.85830 0.62298 -0.015728 0.012653 0.005581
11.27663 6.59775 10.34241 -0.037998 -0.012887 -0.027847
3.75838 2.86244 12.19852 -0.004100 -0.002496 -0.002138
-----------------------------------------------------------------------------------
total drift: -0.045331 -0.019812 0.036675
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4107354038 eV
energy without entropy= -1428.4599890309 energy(sigma->0) = -1428.42715328
d Force = 0.4779698E-04[ 0.574E-05, 0.899E-04] d Energy = 0.4664482E-04 0.115E-05
d Force = 0.5722635E+00[ 0.572E+00, 0.572E+00] d Ewald = 0.5722633E+00 0.257E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.7939884E-03 (-0.2807552E-01)
number of electron 692.0000026 magnetization
augmentation part 29.5247780 magnetization
free energy = -0.142841153120E+04 energy without entropy= -0.142846079392E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.5615389E-03 (-0.6818860E-03)
number of electron 692.0000026 magnetization
augmentation part 29.5238626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9105
0.9105
free energy = -0.142841209274E+04 energy without entropy= -0.142846141138E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.2596603E-04 (-0.1996692E-04)
number of electron 692.0000026 magnetization
augmentation part 29.5242434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3674
1.0116 1.7232
free energy = -0.142841206677E+04 energy without entropy= -0.142846138456E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 964
total energy-change (2. order) : 0.1988505E-05 (-0.6747463E-05)
number of electron 692.0000026 magnetization
augmentation part 29.5242434 magnetization
free energy = -0.142841206478E+04 energy without entropy= -0.142846142825E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1034 2 -55.1887 3 -55.2092 4 -57.1275 5 -55.0506
6 -55.2554 7 -55.2703 8 -55.1568 9 -57.1888 10 -57.2152
11 -55.3013 12 -54.3856 13 -54.2695 14 -55.8152 15 -54.3192
16 -54.4385 17 -55.6281 18 -54.2119 19 -54.3081 20 -55.3479
21 -54.3657 22 -54.2021 23 -57.3762 24 -55.4872 25 -55.4834
26 -57.4181 27 -55.3889 28 -55.4942 29 -55.4581 30 -55.3065
31 -57.3523 32 -57.4044 33 -55.2702 34 -54.0768 35 -54.0313
36 -55.3896 37 -53.8315 38 -54.0979 39 -55.5349 40 -54.1004
41 -54.2689 42 -55.2178 43 -54.2308 44 -54.0893 45 -57.2694
46 -55.2934 47 -55.3744 48 -57.2613 49 -55.2410 50 -55.4462
51 -55.2141 52 -55.1615 53 -56.9026 54 -57.4469 55 -55.3307
56 -54.1651 57 -54.2532 58 -55.6579 59 -54.1368 60 -54.2318
61 -55.9414 62 -54.3437 63 -54.5208 64 -55.3610 65 -54.6299
66 -54.4739 67 -57.1729 68 -55.3458 69 -55.3504 70 -57.2401
71 -55.1915 72 -55.2933 73 -55.3358 74 -55.2686 75 -57.2748
76 -57.1308 77 -55.2552 78 -54.1214 79 -54.1753 80 -55.7009
81 -54.0864 82 -54.1374 83 -56.4053 84 -54.9712 85 -54.9744
86 -55.9897 87 -55.1428 88 -54.5802 89 -57.8276 90 -55.5547
91 -55.5593 92 -57.6691 93 -55.3676 94 -55.3944 95 -55.3764
96 -55.3592 97 -57.3071 98 -57.2470 99 -55.4000 100 -54.5041
101 -54.3911 102 -55.8216 103 -54.2731 104 -54.4778 105 -55.4218
106 -53.7468 107 -53.8119 108 -53.6152 109 -53.9452 110 -54.0114
111 -70.2331 112 -70.5668 113 -70.8650 114 -70.8265 115 -70.6510
116 -70.5242 117 -70.5529 118 -70.6492 119 -71.1434 120 -70.7597
121 -77.2175 122 -75.8005 123 -75.7720 124 -75.8932 125 -75.9546
126 -76.8228 127 -76.0539 128 -76.1475 129 -76.1014 130 -76.1123
131 -77.2643 132 -76.0513 133 -75.8963 134 -75.4875 135 -75.7104
136 -77.1516 137 -75.8077 138 -75.9811 139 -75.9670 140 -75.8427
141 -77.0937 142 -76.6576 143 -76.3967 144 -76.0285 145 -75.9439
146 -37.9108 147 -38.0610 148 -37.5781 149 -37.5858 150 -37.7068
151 -37.7212 152 -37.4474 153 -37.4652 154 -37.7112 155 -37.6115
156 -38.3708 157 -38.1753 158 -37.2390 159 -37.3728 160 -36.9130
161 -37.2411 162 -37.2964 163 -37.3819 164 -37.5382 165 -37.3991
166 -38.2421 167 -38.0806 168 -37.2113 169 -37.6801 170 -37.3706
171 -37.3937 172 -37.5796 173 -37.6844 174 -37.9982 175 -37.8312
176 -38.1347 177 -38.2250 178 -37.2241 179 -37.6389 180 -37.3324
181 -37.1580 182 -37.8297 183 -38.0672 184 -38.1462 185 -37.7063
186 -38.2893 187 -38.3313 188 -37.6646 189 -37.7102 190 -37.5681
191 -37.7806 192 -36.8414 193 -37.0065 194 -37.3027 195 -37.5389
196 -39.8181 197 -36.7788
E-fermi : -0.3440 XC(G=0): -7.3922 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9510 2.00000
2 -22.6529 2.00000
3 -22.6376 2.00000
4 -22.5899 2.00000
5 -22.5889 2.00000
6 -22.5365 2.00000
7 -22.5339 2.00000
8 -22.5006 2.00000
9 -22.4191 2.00000
10 -22.4019 2.00000
11 -22.3606 2.00000
12 -22.3476 2.00000
13 -22.3084 2.00000
14 -22.2572 2.00000
15 -22.1840 2.00000
16 -22.0575 2.00000
17 -22.0423 2.00000
18 -21.9364 2.00000
19 -21.8839 2.00000
20 -21.8418 2.00000
21 -21.8348 2.00000
22 -21.8172 2.00000
23 -21.7572 2.00000
24 -21.6970 2.00000
25 -21.4480 2.00000
26 -20.2502 2.00000
27 -19.9275 2.00000
28 -19.8603 2.00000
29 -19.8525 2.00000
30 -19.7357 2.00000
31 -19.6974 2.00000
32 -19.6860 2.00000
33 -19.6638 2.00000
34 -19.6191 2.00000
35 -19.3449 2.00000
36 -18.1366 2.00000
37 -18.0719 2.00000
38 -17.9296 2.00000
39 -17.8958 2.00000
40 -17.6997 2.00000
41 -17.2500 2.00000
42 -17.0934 2.00000
43 -17.0772 2.00000
44 -16.9386 2.00000
45 -16.8606 2.00000
46 -16.8027 2.00000
47 -16.7237 2.00000
48 -16.6471 2.00000
49 -16.5504 2.00000
50 -16.3618 2.00000
51 -15.9844 2.00000
52 -15.9134 2.00000
53 -15.8189 2.00000
54 -15.7088 2.00000
55 -15.5734 2.00000
56 -15.3225 2.00000
57 -15.2516 2.00000
58 -15.2267 2.00000
59 -15.0362 2.00000
60 -14.9599 2.00000
61 -14.9442 2.00000
62 -14.7414 2.00000
63 -14.7117 2.00000
64 -14.6788 2.00000
65 -14.3786 2.00000
66 -14.3060 2.00000
67 -14.2521 2.00000
68 -14.1826 2.00000
69 -14.1537 2.00000
70 -14.1329 2.00000
71 -14.0468 2.00000
72 -13.9889 2.00000
73 -13.9445 2.00000
74 -13.9319 2.00000
75 -13.8844 2.00000
76 -13.8254 2.00000
77 -13.6632 2.00000
78 -13.6026 2.00000
79 -13.4426 2.00000
80 -13.3349 2.00000
81 -12.9978 2.00000
82 -12.8747 2.00000
83 -12.8552 2.00000
84 -12.7625 2.00000
85 -12.6119 2.00000
86 -12.5251 2.00000
87 -12.5128 2.00000
88 -12.4542 2.00000
89 -12.3970 2.00000
90 -12.2366 2.00000
91 -12.1353 2.00000
92 -11.9681 2.00000
93 -11.9423 2.00000
94 -11.7001 2.00000
95 -11.6703 2.00000
96 -11.5741 2.00000
97 -11.4251 2.00000
98 -11.4021 2.00000
99 -11.2786 2.00000
100 -11.1780 2.00000
101 -11.1309 2.00000
102 -11.0254 2.00000
103 -11.0012 2.00000
104 -10.9545 2.00000
105 -10.9313 2.00000
106 -10.8550 2.00000
107 -10.7916 2.00000
108 -10.6450 2.00000
109 -10.6100 2.00000
110 -10.5221 2.00000
111 -10.5019 2.00000
112 -10.4837 2.00000
113 -10.3729 2.00000
114 -10.3323 2.00000
115 -10.2881 2.00000
116 -10.2287 2.00000
117 -10.2227 2.00000
118 -10.1577 2.00000
119 -10.1382 2.00000
120 -10.0552 2.00000
121 -10.0111 2.00000
122 -9.9605 2.00000
123 -9.8732 2.00000
124 -9.7536 2.00000
125 -9.6636 2.00000
126 -9.5239 2.00000
127 -9.4234 2.00000
128 -9.3685 2.00000
129 -9.2761 2.00000
130 -9.1700 2.00000
131 -9.1314 2.00000
132 -9.0731 2.00000
133 -9.0495 2.00000
134 -8.9988 2.00000
135 -8.9083 2.00000
136 -8.8172 2.00000
137 -8.7735 2.00000
138 -8.7564 2.00000
139 -8.7415 2.00000
140 -8.6602 2.00000
141 -8.6505 2.00000
142 -8.4205 2.00000
143 -8.3549 2.00000
144 -8.3030 2.00000
145 -8.2375 2.00000
146 -8.1021 2.00000
147 -8.0641 2.00000
148 -8.0434 2.00000
149 -7.9792 2.00000
150 -7.8640 2.00000
151 -7.8230 2.00000
152 -7.8090 2.00000
153 -7.7524 2.00000
154 -7.7440 2.00000
155 -7.6705 2.00000
156 -7.6275 2.00000
157 -7.5871 2.00000
158 -7.5311 2.00000
159 -7.4843 2.00000
160 -7.3821 2.00000
161 -7.3483 2.00000
162 -7.3016 2.00000
163 -7.2568 2.00000
164 -7.1733 2.00000
165 -7.1501 2.00000
166 -7.1107 2.00000
167 -7.1005 2.00000
168 -7.0833 2.00000
169 -7.0760 2.00000
170 -7.0647 2.00000
171 -7.0067 2.00000
172 -6.9835 2.00000
173 -6.9700 2.00000
174 -6.9626 2.00000
175 -6.9217 2.00000
176 -6.8884 2.00000
177 -6.8665 2.00000
178 -6.8419 2.00000
179 -6.8094 2.00000
180 -6.7769 2.00000
181 -6.7667 2.00000
182 -6.7498 2.00000
183 -6.7014 2.00000
184 -6.6924 2.00000
185 -6.6431 2.00000
186 -6.6398 2.00000
187 -6.6119 2.00000
188 -6.5932 2.00000
189 -6.5447 2.00000
190 -6.5265 2.00000
191 -6.4748 2.00000
192 -6.4314 2.00000
193 -6.4124 2.00000
194 -6.3937 2.00000
195 -6.3517 2.00000
196 -6.3329 2.00000
197 -6.3295 2.00000
198 -6.3105 2.00000
199 -6.2896 2.00000
200 -6.2438 2.00000
201 -6.2245 2.00000
202 -6.1811 2.00000
203 -6.1509 2.00000
204 -6.1334 2.00000
205 -6.1048 2.00000
206 -6.0765 2.00000
207 -6.0669 2.00000
208 -6.0507 2.00000
209 -6.0026 2.00000
210 -5.9861 2.00000
211 -5.9594 2.00000
212 -5.9486 2.00000
213 -5.9041 2.00000
214 -5.8959 2.00000
215 -5.8703 2.00000
216 -5.8653 2.00000
217 -5.8454 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3815.73173 21.20695 -3013.49367 -197.06113 2247.35632 1112.62179
Hartree 5985.97038 9621.25585 6485.55998 -320.18393 1143.49432 202.52201
E(xc) -2773.12534 -2775.22611 -2772.81461 1.00239 5.77763 4.87498
Local -10807.56229-18375.62377-12168.15063 544.23760 -3319.52834 -1235.76273
n-local -1260.62954 -1259.55772 -1258.55479 -8.01394 -0.18949 -5.21559
augment 136.98937 139.30321 140.75666 -0.38379 2.30551 0.25717
Kinetic 11611.24691 11713.23569 11665.85342 -18.42656 -79.70383 -74.61626
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0247061 -10.5883538 -16.0260988 1.1706386 -0.4878873 4.6813712
in kB -11.8735725 -6.9749591 -10.5570124 0.7711450 -0.3213903 3.0838006
external PRESSURE = -9.8018480 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.734E+02 0.117E+02 0.163E+00 -.791E+02 -.125E+02 0.953E+00 0.573E+01 0.816E+00 -.111E+01 -.295E-03 -.151E-03 -.165E-03
-.337E+02 -.271E+02 0.653E+02 0.352E+02 0.295E+02 -.705E+02 -.152E+01 -.248E+01 0.516E+01 -.272E-03 -.978E-04 -.140E-03
-.411E+02 -.184E+02 0.138E+02 0.469E+02 0.195E+02 -.148E+02 -.577E+01 -.110E+01 0.987E+00 -.118E-03 -.122E-03 0.138E-03
-.409E+02 0.216E+02 0.634E+02 0.432E+02 -.230E+02 -.686E+02 -.233E+01 0.135E+01 0.524E+01 -.206E-03 -.116E-04 -.575E-04
0.243E+02 -.179E+02 -.570E+02 -.267E+02 0.192E+02 0.622E+02 0.241E+01 -.138E+01 -.521E+01 -.115E-03 0.245E-03 0.511E-04
0.229E+02 0.498E+02 0.548E+02 -.229E+02 -.548E+02 -.578E+02 0.349E-01 0.504E+01 0.299E+01 0.367E-03 -.421E-04 -.577E-04
0.380E+02 0.217E+02 0.613E+02 -.415E+02 -.223E+02 -.660E+02 0.353E+01 0.638E+00 0.464E+01 0.463E-03 -.487E-03 -.176E-03
0.139E+00 -.458E+02 -.372E+02 -.266E+00 0.509E+02 0.402E+02 0.118E+00 -.507E+01 -.296E+01 0.430E-03 -.333E-03 0.246E-03
-.278E+02 -.340E+02 -.467E+02 0.311E+02 0.345E+02 0.514E+02 -.334E+01 -.471E+00 -.477E+01 0.290E-04 -.712E-04 0.661E-05
0.380E+02 -.157E+02 -.444E+02 -.401E+02 0.170E+02 0.498E+02 0.208E+01 -.135E+01 -.535E+01 -.138E-03 0.568E-04 0.291E-03
0.439E+02 -.290E+02 -.180E+02 -.487E+02 0.321E+02 0.184E+02 0.484E+01 -.308E+01 -.439E+00 -.211E-03 -.100E-03 0.632E-05
-.145E+02 0.259E+02 0.247E+02 0.167E+02 -.274E+02 -.297E+02 -.222E+01 0.150E+01 0.507E+01 0.391E-03 -.465E-05 -.437E-03
-.398E+02 0.357E+02 0.208E+02 0.447E+02 -.386E+02 -.213E+02 -.495E+01 0.291E+01 0.470E+00 0.788E-03 -.269E-03 -.257E-03
0.564E+02 0.222E+01 0.317E+02 -.620E+02 -.406E+01 -.360E+02 0.559E+01 0.184E+01 0.432E+01 0.364E-04 0.213E-03 0.294E-03
0.914E+01 -.182E+02 0.175E+02 -.121E+02 0.200E+02 -.224E+02 0.291E+01 -.183E+01 0.486E+01 -.191E-03 0.593E-04 -.343E-03
-----------------------------------------------------------------------------------------------
0.862E+01 0.512E+01 0.606E+02 0.458E-12 -.369E-12 -.675E-13 -.866E+01 -.514E+01 -.606E+02 0.260E-02 0.239E-02 0.280E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59743 5.95647 11.86887 0.009652 -0.012203 0.023183
0.29499 6.65106 12.46557 0.016929 0.010961 0.015664
0.38497 7.92543 11.88663 0.012396 0.003054 0.013022
12.77535 8.04213 10.85572 0.011633 0.017862 0.003634
1.30973 8.86803 12.32335 -0.008957 -0.032316 0.006000
2.12174 8.44975 13.37132 -0.007107 -0.018981 -0.004830
2.04554 7.16550 0.46036 -0.014636 -0.007665 -0.013395
1.13526 6.21454 0.01448 0.002255 0.019537 -0.004867
2.89693 7.13149 1.67660 -0.002604 -0.008482 -0.002096
3.01792 9.27691 0.74293 -0.000459 -0.001161 -0.000861
3.65867 9.02037 3.10968 -0.002722 -0.006755 -0.007557
4.59439 10.04248 3.25169 -0.005758 0.002980 0.017196
4.68022 10.75232 4.45023 -0.020891 -0.012486 0.019422
3.82364 10.41422 5.49674 0.004290 -0.011123 -0.029917
2.89215 9.37730 5.36167 0.006947 0.010572 0.000482
2.80895 8.67949 4.17161 0.010713 0.016247 0.004413
4.46642 12.20699 7.01643 -0.008341 -0.031444 -0.011981
5.85455 12.30452 7.04352 -0.003146 0.010370 0.009545
6.43660 0.02831 7.61845 0.001017 -0.009101 -0.005917
5.62443 1.03178 8.14595 0.001851 0.006620 -0.000219
4.23138 0.94309 8.07337 0.022633 -0.001285 -0.000210
3.65739 13.22716 7.50211 -0.007630 -0.008365 0.002018
7.18259 2.04442 9.84049 -0.003313 -0.003704 -0.003009
7.30093 3.41067 10.41327 -0.017031 0.012273 -0.006064
6.33988 4.22608 9.80653 0.001717 0.007687 -0.000685
5.65470 3.43419 8.76642 0.000881 -0.001975 -0.007093
6.13090 5.55428 10.16109 0.002559 -0.013100 -0.003477
7.00490 6.03179 11.12773 0.015635 -0.008088 0.025296
7.98518 5.22392 11.71057 -0.005546 0.001964 0.005620
8.15984 3.88174 11.39812 -0.002635 0.011324 0.005378
8.83762 6.07297 12.56540 0.008309 0.006254 0.020877
7.19719 7.42123 11.61516 -0.002200 0.005722 0.004980
9.26059 8.52461 12.55923 -0.002571 0.002098 0.007620
10.26533 8.46063 0.06004 -0.012153 0.009911 -0.013129
11.25859 9.42921 0.08444 0.002336 -0.007923 0.007895
11.22843 10.48096 12.64348 0.005290 0.013396 0.001859
10.19247 10.58827 11.71649 0.005464 -0.008567 0.002003
9.20917 9.60701 11.66735 0.004916 0.001773 -0.001750
12.58297 11.91676 0.42334 0.004161 -0.002576 0.007068
0.45138 12.04561 0.79986 0.000199 0.005775 -0.002412
0.76925 12.43974 2.10506 0.005472 -0.001189 -0.011336
13.20833 12.73680 2.99645 0.005818 0.001125 0.000737
11.87425 12.71200 2.56724 0.000869 0.003709 0.002335
11.55630 12.28719 1.29396 -0.006670 0.010103 0.002382
12.55540 12.25405 5.28885 -0.005931 -0.003397 -0.005922
12.60870 12.96685 6.56911 0.006497 0.006227 -0.000332
0.19369 0.48180 6.50510 0.008707 0.004019 0.009400
0.67671 0.53532 5.08077 0.014182 0.008343 0.000110
0.61624 1.16781 7.64058 -0.003363 -0.000066 0.013681
13.31854 0.96082 8.79031 -0.006388 0.000451 -0.007903
12.15234 0.20030 8.76382 0.003554 0.000301 -0.006587
11.78446 12.82434 7.67331 0.013660 0.014555 0.018412
11.45690 0.30502 10.05820 0.000906 0.006051 0.000276
0.04684 1.48707 10.20539 0.016311 -0.027380 0.008385
11.92418 1.46570 12.21842 0.003474 -0.008719 -0.016126
10.57461 1.47898 12.61566 -0.002046 -0.006613 0.000139
10.21077 1.92111 0.41520 -0.002001 -0.002408 0.005112
11.18406 2.38328 1.30242 -0.003351 0.003434 0.003644
12.52880 2.35209 0.92773 -0.002242 -0.003759 -0.000169
12.90038 1.88419 13.14157 0.006825 -0.000091 0.009625
9.79003 3.36754 3.06398 -0.002753 0.003371 0.001074
8.84091 4.00925 2.26098 -0.001691 -0.002611 -0.011627
7.77140 4.68630 2.85187 0.004306 -0.003700 -0.012013
7.64188 4.72512 4.23766 -0.006586 0.001929 0.001036
8.58769 4.06978 5.03850 0.004750 -0.001945 0.002788
9.65119 3.38922 4.45994 0.003845 -0.002768 -0.009749
5.40688 5.34541 5.40175 0.003038 0.004289 -0.001576
5.13352 6.48313 6.35093 0.003144 0.006406 -0.009409
6.24336 7.33692 6.34353 -0.004610 0.006510 0.006229
7.18495 6.85149 5.31442 -0.004361 -0.011757 -0.010593
6.39383 8.41349 7.21398 -0.010762 -0.009117 0.000828
5.32471 8.61672 8.07367 -0.013931 -0.005625 0.009322
4.16960 7.83280 8.03047 -0.000264 -0.010251 -0.002459
4.04096 6.73282 7.18065 -0.000188 0.005652 0.002380
3.16814 8.45238 8.94163 -0.000646 0.003399 0.011708
5.12685 9.71187 9.05163 -0.002953 -0.006530 -0.005797
3.06166 10.73516 10.01821 0.000257 -0.015693 -0.001011
1.69812 10.88574 9.74312 0.028538 -0.006444 0.006948
1.02890 12.05250 10.09793 0.000918 -0.007705 0.003110
1.73383 13.12933 10.64152 -0.005823 0.012576 0.004455
3.06364 12.93706 11.02870 -0.010422 -0.008910 0.001310
3.72100 11.74166 10.74377 0.000232 -0.009486 0.002735
1.49302 3.63175 10.05710 0.007359 -0.004580 0.002644
0.09198 3.05756 10.21131 0.012501 0.021732 -0.006629
12.56810 3.57824 9.22272 0.000070 -0.005301 0.006825
12.96860 4.28332 8.14033 0.016393 -0.007457 0.012319
0.90658 4.50974 7.86280 -0.006567 -0.002583 0.003165
1.86237 4.16890 8.75708 -0.006839 0.003940 -0.008025
11.07779 5.83746 7.92818 0.002428 -0.023439 -0.002928
10.87113 6.96026 7.01304 0.010782 -0.009626 0.000902
11.51782 6.67483 5.80146 -0.000728 -0.007650 0.002802
12.30585 5.43382 5.98944 0.001698 -0.012535 -0.007112
11.39494 7.49684 4.68559 0.002408 0.003880 -0.014379
10.63524 8.64018 4.90236 -0.006059 0.006591 -0.005368
10.11238 8.97340 6.15426 -0.004570 0.016670 -0.023694
10.18766 8.14085 7.25668 0.002696 0.002156 -0.002312
9.33296 10.21702 6.02827 0.003080 -0.006629 -0.005342
10.10019 9.61856 3.92267 0.003153 0.000896 -0.000411
8.61417 11.63923 4.14307 0.003502 -0.007673 0.003495
7.82160 11.52126 2.99761 0.012288 0.008576 0.025546
7.02650 12.59134 2.58974 0.002080 -0.011162 -0.002949
7.02978 0.37243 3.34036 -0.018924 0.031390 -0.017875
7.86751 0.50222 4.45305 -0.012472 0.001570 -0.015093
8.66256 12.84714 4.84968 -0.001700 -0.007167 -0.005908
5.58206 1.72364 1.94335 -0.007408 0.000625 -0.022002
4.39069 2.44668 2.04779 0.018601 -0.001064 0.002983
3.74910 2.85607 0.88229 0.003445 0.000620 0.008261
4.27717 2.53792 13.09820 -0.006984 0.000469 -0.005318
5.46345 1.80869 13.01783 -0.005590 0.003045 0.002692
6.13622 1.40736 0.70037 -0.005189 0.009973 0.003310
12.05967 6.84889 10.95221 -0.000444 -0.000242 0.004312
3.39845 8.44854 1.83494 -0.001051 -0.011906 -0.023636
6.18810 2.13607 8.83254 0.011836 0.012543 0.007717
8.39786 7.40919 12.36912 -0.006072 0.011771 0.012771
13.38868 12.94985 4.39445 -0.000592 -0.003959 0.000226
12.28227 1.04545 10.90374 -0.000160 0.005001 -0.007350
6.71652 5.60091 4.89250 -0.015368 -0.001038 0.000051
3.76928 9.61570 9.48448 0.002764 -0.004642 0.003777
12.04702 5.00306 7.33405 -0.004053 -0.009230 -0.012903
9.30762 10.52551 4.66539 0.004650 0.004741 -0.002097
3.78456 11.03396 6.71911 -0.000014 0.014187 0.016272
12.17014 4.83616 12.11711 -0.014258 0.003460 0.001629
12.53344 8.94775 10.06992 0.002650 -0.010504 0.000919
3.09615 6.20059 2.44237 -0.007122 0.008029 -0.008470
3.32661 10.45013 0.60467 0.000441 -0.016457 0.003481
12.25851 11.42376 12.63748 0.017087 0.010241 -0.011671
7.76424 1.02883 10.18099 -0.014671 -0.005843 -0.000633
4.79790 3.81093 7.97783 0.008993 0.006848 0.003792
9.75928 5.70994 13.27900 -0.012205 0.002676 -0.002807
6.48477 8.39119 11.40318 0.009773 0.011304 0.011952
10.93787 2.75470 2.61614 0.006362 -0.002091 -0.003486
11.94393 11.22171 5.04739 0.009790 0.007691 -0.003415
1.50781 1.26998 4.57875 -0.007879 -0.010324 0.010403
10.34591 13.24774 10.30681 -0.002180 0.010721 -0.015808
2.25625 3.70285 11.02677 0.010803 0.013073 0.002381
1.23258 1.01233 10.84550 -0.023882 0.006488 0.000553
4.70661 4.39738 5.11351 -0.002025 -0.013051 -0.011138
8.18119 7.40992 4.87596 0.001982 0.004715 -0.004499
2.02838 8.05269 9.15151 0.004634 -0.016633 -0.004248
5.93902 10.55198 9.39254 -0.011788 -0.003425 0.002628
6.20004 1.44174 3.14727 0.001077 0.009302 0.011393
10.52472 5.63318 9.00756 -0.000488 -0.009726 0.000000
13.06041 4.87430 5.21311 -0.003170 -0.010977 0.004206
8.77543 10.83418 6.93290 -0.000770 0.005044 -0.001959
10.24272 9.63736 2.71475 -0.002191 -0.001713 0.010562
1.35280 9.87575 11.91580 -0.000005 -0.011462 0.005667
1.03841 5.22833 0.47027 -0.002016 0.016118 -0.008319
5.23049 10.31201 2.41156 0.000309 -0.000387 -0.001519
5.38987 11.57209 4.54759 -0.008066 -0.010974 0.004683
2.21522 9.16262 6.18903 -0.005307 -0.006509 -0.006059
2.06677 7.89021 4.05514 0.000741 0.002167 -0.014091
6.49755 11.49920 6.69644 -0.011932 -0.008983 -0.005854
7.52020 0.08783 7.70779 -0.009121 -0.006219 -0.000235
3.60924 1.72538 8.50210 0.013797 -0.006753 0.000469
2.58035 13.08285 7.49489 -0.004559 -0.006041 -0.001298
5.36788 6.17237 9.69022 0.014560 0.000037 0.007878
8.93977 3.27390 11.85735 -0.012681 0.006051 -0.001438
10.28533 7.65051 0.78118 -0.002224 0.020784 -0.003440
12.03352 9.38400 0.84799 0.009050 0.009318 -0.008493
10.14913 11.43608 11.03626 0.016400 0.000229 -0.004396
8.40580 9.69295 10.93643 0.010482 0.007895 0.001711
1.24789 11.78768 0.10238 0.010113 0.003298 0.001404
1.81142 12.47342 2.42367 0.003108 -0.002572 0.007616
11.07649 13.00281 3.25051 0.008325 -0.004198 -0.007004
10.51663 12.21674 0.97703 0.011743 0.002324 -0.003292
1.48103 1.82951 7.61053 -0.008019 -0.017100 -0.000303
10.92079 12.15804 7.70532 -0.005324 -0.002597 -0.007114
9.80781 1.10797 11.93797 0.002797 -0.004499 0.002332
9.16297 1.88115 0.71132 0.003754 -0.000974 0.001444
13.28722 2.66900 1.64548 0.000138 -0.001988 -0.002384
0.48755 1.84706 12.88587 -0.003730 -0.004983 -0.002054
8.97180 4.04753 1.18292 0.005223 -0.000877 0.005170
7.05307 5.22119 2.22839 0.003215 -0.008593 0.002666
8.49729 4.11909 6.12615 -0.006200 -0.000886 -0.002965
10.40167 2.88614 5.07180 0.000596 0.005952 -0.003249
7.26842 9.06417 7.22483 -0.013575 -0.009688 -0.001823
3.14481 6.11661 7.16298 0.004265 0.000073 -0.009430
1.12474 10.08432 9.28427 0.008639 0.007953 0.002358
13.43058 12.07491 9.93763 -0.006197 0.008103 0.004261
3.59151 0.33616 11.54392 -0.004627 0.010940 0.004922
4.76113 11.62089 11.03357 -0.002848 -0.000945 0.005563
13.23052 3.35487 11.22087 0.007988 0.009439 0.009021
11.51101 3.40885 9.42326 0.007834 0.002510 0.005033
1.17861 4.98586 6.92045 0.000771 -0.006975 -0.002958
2.91514 4.38291 8.57785 -0.000339 0.000167 -0.000362
11.82937 7.24824 3.71623 -0.009265 -0.002884 0.018357
9.73528 8.38650 8.21786 0.003804 -0.004729 -0.002617
7.80317 10.58116 2.44563 -0.005862 0.024095 0.011931
6.37153 12.47561 1.72788 -0.009574 0.017101 -0.000719
7.85119 1.43750 5.00766 -0.008155 0.015055 -0.003209
9.29437 12.93728 5.73088 -0.001914 0.007209 -0.000834
4.00401 2.69208 3.03788 -0.008483 0.010047 -0.002416
2.82841 3.43589 0.96026 -0.005165 0.007438 -0.008541
5.88271 1.53253 12.05005 -0.004201 -0.001210 0.002046
7.07426 0.85854 0.62312 -0.013188 0.011616 0.004481
11.27604 6.59731 10.34207 -0.015898 -0.007130 -0.011056
3.75808 2.86232 12.19858 -0.003495 -0.002471 -0.005308
-----------------------------------------------------------------------------------
total drift: -0.034835 -0.020637 0.034616
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4120647844 eV
energy without entropy= -1428.4614282511 energy(sigma->0) = -1428.42851927
d Force = 0.1287641E-02[ 0.457E-03, 0.212E-02] d Energy = 0.1329381E-02-0.417E-04
d Force = 0.2106288E+01[ 0.210E+01, 0.211E+01] d Ewald = 0.2106287E+01 0.167E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001329 1 .order -0.001288 -0.002118 -0.000457
(g-gl).g = 0.644E-02 g.g = 0.658E-02 gl.gl = 0.704E-02
g(Force) = 0.658E-02 g(Stress)= 0.000E+00 ortho = 0.754E-04
gamma = 0.91482
trial = 0.31883
opt step = 0.39276 (harmonic = 0.40648) maximal distance =0.00221420
next E = -1428.412118 (d E = -0.00138)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.5153976E-04 (-0.1518307E-02)
number of electron 692.0000025 magnetization
augmentation part 29.5242374 magnetization
free energy = -0.142841211831E+04 energy without entropy= -0.142846147863E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.2971882E-04 (-0.3678581E-04)
number of electron 692.0000025 magnetization
augmentation part 29.5240634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9609
0.9609
free energy = -0.142841214803E+04 energy without entropy= -0.142846154586E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) : 0.1530447E-05 (-0.9304151E-06)
number of electron 692.0000025 magnetization
augmentation part 29.5240634 magnetization
free energy = -0.142841214650E+04 energy without entropy= -0.142846154314E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1030 2 -55.1892 3 -55.2096 4 -57.1268 5 -55.0510
6 -55.2555 7 -55.2704 8 -55.1575 9 -57.1890 10 -57.2145
11 -55.3007 12 -54.3850 13 -54.2689 14 -55.8151 15 -54.3184
16 -54.4383 17 -55.6283 18 -54.2125 19 -54.3083 20 -55.3483
21 -54.3661 22 -54.2025 23 -57.3762 24 -55.4874 25 -55.4834
26 -57.4183 27 -55.3891 28 -55.4942 29 -55.4579 30 -55.3067
31 -57.3522 32 -57.4033 33 -55.2707 34 -54.0771 35 -54.0314
36 -55.3900 37 -53.8321 38 -54.0980 39 -55.5353 40 -54.1008
41 -54.2693 42 -55.2185 43 -54.2310 44 -54.0893 45 -57.2683
46 -55.2937 47 -55.3746 48 -57.2611 49 -55.2413 50 -55.4463
51 -55.2143 52 -55.1619 53 -56.9023 54 -57.4471 55 -55.3312
56 -54.1655 57 -54.2535 58 -55.6584 59 -54.1372 60 -54.2321
61 -55.9416 62 -54.3438 63 -54.5209 64 -55.3614 65 -54.6300
66 -54.4744 67 -57.1737 68 -55.3456 69 -55.3501 70 -57.2398
71 -55.1913 72 -55.2930 73 -55.3353 74 -55.2685 75 -57.2748
76 -57.1306 77 -55.2551 78 -54.1214 79 -54.1752 80 -55.7008
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3816.02292 20.68913 -3013.17247 -196.98702 2247.67189 1112.80690
Hartree 5985.77250 9620.80536 6485.73440 -320.22033 1143.73058 202.60237
E(xc) -2773.12218 -2775.22158 -2772.81040 1.00273 5.77846 4.87536
Local -10807.11248-18374.63970-12168.66528 544.22271 -3320.06509 -1236.01112
n-local -1260.63093 -1259.53690 -1258.56143 -8.01706 -0.18116 -5.21860
augment 136.98888 139.29924 140.75724 -0.38401 2.30439 0.25693
Kinetic 11611.28339 11713.07290 11665.87273 -18.43476 -79.78251 -74.62418
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0261969 -10.7140054 -16.0276645 1.1822519 -0.5434395 4.6876599
in kB -11.8745546 -7.0577306 -10.5580438 0.7787952 -0.3579846 3.0879433
external PRESSURE = -9.8301096 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.865E+01 0.510E+01 0.607E+02 0.126E-11 -.355E-12 -.711E-13 -.870E+01 -.514E+01 -.606E+02 0.653E-02 0.104E-01 -.379E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59749 5.95663 11.86895 0.000037 -0.023057 0.021446
0.29491 6.65094 12.46559 0.023048 0.014989 0.019220
0.38494 7.92538 11.88665 0.015420 0.003414 0.015530
12.77550 8.04198 10.85590 0.005166 0.020338 -0.003028
1.30968 8.86808 12.32327 -0.006548 -0.035927 0.009750
2.12177 8.44974 13.37126 -0.009212 -0.020992 -0.006497
2.04557 7.16548 0.46033 -0.017240 -0.008276 -0.016440
1.13523 6.21442 0.01451 0.001621 0.021862 -0.006388
2.89691 7.13157 1.67648 -0.002852 -0.007009 -0.003362
3.01796 9.27672 0.74294 0.002061 0.006394 -0.001213
3.65867 9.02039 3.10967 -0.005110 -0.009076 -0.007175
4.59436 10.04249 3.25172 -0.004241 0.005107 0.018198
4.68023 10.75237 4.45029 -0.022670 -0.014709 0.019379
3.82363 10.41422 5.49684 0.006226 -0.013978 -0.039312
2.89216 9.37728 5.36157 0.004069 0.008510 0.001781
2.80883 8.67939 4.17153 0.013401 0.018925 0.003406
4.46643 12.20692 7.01645 -0.006645 -0.033057 -0.013007
5.85460 12.30440 7.04346 -0.007417 0.009145 0.009326
6.43652 0.02823 7.61841 0.004726 -0.011075 -0.006756
5.62443 1.03169 8.14587 -0.001153 0.008309 0.000872
4.23134 0.94308 8.07339 0.026945 0.000540 0.000685
3.65746 13.22718 7.50214 -0.012305 -0.012905 0.000535
7.18251 2.04434 9.84042 -0.000393 -0.009743 -0.001397
7.30104 3.41063 10.41334 -0.019464 0.013558 -0.007710
6.34002 4.22614 9.80662 0.000520 0.003657 -0.003862
5.65484 3.43418 8.76645 0.005303 -0.002924 -0.003051
6.13087 5.55434 10.16105 0.005583 -0.012474 0.000136
7.00473 6.03189 11.12779 0.019837 -0.009790 0.028556
7.98505 5.22394 11.71061 -0.006023 0.005811 0.007254
8.15989 3.88177 11.39824 -0.006254 0.009495 0.001956
8.83742 6.07308 12.56548 0.010717 0.001912 0.022492
7.19726 7.42127 11.61547 -0.016620 0.024338 -0.000868
9.26056 8.52479 12.55935 -0.001431 0.001174 0.010652
10.26534 8.46077 0.06015 -0.016452 0.009215 -0.016740
11.25862 9.42926 0.08434 0.005980 -0.007286 0.011246
11.22853 10.48100 12.64342 0.003349 0.015605 -0.001621
10.19257 10.58839 11.71633 0.009137 -0.008973 0.005386
9.20928 9.60712 11.66742 0.002683 0.002180 -0.004689
12.58303 11.91687 0.42327 0.005816 -0.001644 0.009822
0.45145 12.04568 0.79987 0.000132 0.005131 -0.004224
0.76928 12.43973 2.10510 0.007088 -0.001460 -0.011906
13.20834 12.73678 2.99643 0.006969 0.001308 0.001623
11.87429 12.71199 2.56724 0.001040 0.004314 0.002613
11.55639 12.28727 1.29395 -0.008793 0.009698 -0.000112
12.55557 12.25424 5.28886 -0.019127 -0.024302 -0.011908
12.60868 12.96687 6.56910 0.006274 0.006299 -0.000133
0.19367 0.48178 6.50510 0.009577 0.004749 0.010426
0.67663 0.53524 5.08085 0.021635 0.014364 -0.004539
0.61633 1.16775 7.64054 -0.005444 0.000288 0.017977
13.31859 0.96086 8.79035 -0.006424 -0.002216 -0.011924
12.15238 0.20026 8.76377 0.003625 0.001418 -0.006268
11.78438 12.82430 7.67325 0.017226 0.017148 0.019081
11.45692 0.30506 10.05808 -0.004692 0.004317 0.002220
0.04684 1.48694 10.20547 0.016167 -0.020649 0.008321
11.92417 1.46563 12.21847 0.003037 -0.008842 -0.018346
10.57459 1.47895 12.61569 -0.000362 -0.007506 -0.001458
10.21081 1.92110 0.41520 -0.003185 -0.002588 0.005998
11.18409 2.38327 1.30241 -0.003384 0.003640 0.003347
12.52881 2.35209 0.92773 -0.001689 -0.003938 0.000018
12.90036 1.88415 13.14156 0.009694 0.000162 0.010638
9.79009 3.36755 3.06394 -0.004956 0.004306 0.005023
8.84092 4.00925 2.26102 -0.000534 -0.003238 -0.016125
7.77133 4.68623 2.85182 0.006639 -0.004470 -0.011863
7.64194 4.72503 4.23755 -0.013130 0.003773 0.003246
8.58763 4.06973 5.03844 0.006808 -0.002513 0.004110
9.65121 3.38924 4.45998 0.006828 -0.004603 -0.013091
5.40680 5.34533 5.40158 0.010099 0.010723 0.000018
5.13339 6.48302 6.35082 0.004061 0.008897 -0.008999
6.24321 7.33688 6.34351 -0.001624 0.005602 0.003098
7.18484 6.85151 5.31438 -0.012629 -0.019286 -0.009274
6.39389 8.41345 7.21387 -0.015642 -0.008288 0.005190
5.32479 8.61667 8.07368 -0.015204 -0.005619 0.009898
4.16969 7.83274 8.03041 -0.002113 -0.009588 -0.000612
4.04089 6.73274 7.18055 0.001994 0.006888 0.002059
3.16820 8.45230 8.94168 0.006414 0.004030 0.009412
5.12679 9.71185 9.05178 -0.005555 -0.010256 -0.008495
3.06165 10.73519 10.01831 -0.004151 -0.016876 -0.002287
1.69805 10.88576 9.74312 0.035656 -0.009783 0.007363
1.02898 12.05245 10.09796 -0.002942 -0.004248 0.004652
1.73382 13.12931 10.64165 -0.002901 0.012675 0.005201
3.06369 12.93714 11.02885 -0.016033 -0.007866 0.000144
3.72090 11.74170 10.74385 0.003911 -0.010457 0.004149
1.49310 3.63183 10.05712 0.006451 -0.004222 0.004118
0.09198 3.05769 10.21153 0.015259 0.020140 -0.011130
12.56819 3.57834 9.22282 -0.003316 -0.006484 0.008560
12.96857 4.28327 8.14033 0.020857 -0.008461 0.011888
0.90659 4.50969 7.86276 -0.006253 -0.001385 0.002165
1.86243 4.16898 8.75706 -0.005829 0.003305 -0.008266
11.07781 5.83729 7.92809 0.000266 -0.024148 0.000714
10.87117 6.96024 7.01297 0.012454 -0.014461 0.004077
11.51789 6.67474 5.80140 -0.001524 -0.008468 0.004679
12.30581 5.43361 5.98944 0.007687 -0.016450 -0.012322
11.39497 7.49678 4.68560 0.002770 0.004105 -0.015242
10.63531 8.64012 4.90243 -0.008872 0.011175 -0.006525
10.11246 8.97337 6.15433 -0.005868 0.020548 -0.027504
10.18773 8.14078 7.25671 0.002375 0.004370 -0.003704
9.33295 10.21709 6.02815 -0.000074 -0.002842 0.003637
10.10010 9.61866 3.92270 0.007545 -0.003953 -0.000504
8.61410 11.63935 4.14305 0.002075 -0.008655 -0.000231
7.82153 11.52130 2.99752 0.015226 0.008449 0.029972
7.02650 12.59144 2.58981 0.000379 -0.013655 -0.007106
7.02977 0.37248 3.34035 -0.018723 0.038405 -0.014248
7.86747 0.50249 4.45315 -0.015599 -0.000566 -0.020053
8.66245 12.84729 4.84957 0.000285 -0.006309 -0.001596
5.58209 1.72375 1.94338 -0.009497 0.001487 -0.026952
4.39064 2.44675 2.04772 0.017348 0.000534 0.004032
3.74897 2.85615 0.88224 0.005601 -0.000295 0.008975
4.27714 2.53791 13.09818 -0.009574 0.001283 -0.004702
5.46339 1.80870 13.01785 -0.003912 0.002159 0.002800
6.13621 1.40742 0.70038 -0.006038 0.010572 0.003239
12.05963 6.84882 10.95227 -0.001148 0.000823 0.003262
3.39853 8.44850 1.83492 -0.001442 -0.011745 -0.025414
6.18811 2.13594 8.83243 0.014658 0.017728 0.011127
8.39775 7.40933 12.36947 -0.008969 0.011114 0.011982
13.38874 12.94983 4.39440 -0.000644 -0.003370 0.002864
12.28228 1.04545 10.90371 -0.002570 0.003656 -0.006324
6.71633 5.60072 4.89231 -0.010908 0.006661 0.001504
3.76922 9.61564 9.48468 0.005762 -0.006038 0.002982
12.04701 5.00275 7.33390 -0.008758 -0.006923 -0.012373
9.30756 10.52558 4.66527 0.004573 0.004889 0.002862
3.78461 11.03374 6.71902 0.001382 0.019489 0.024020
12.16998 4.83629 12.11712 -0.013710 0.005520 0.002651
12.53354 8.94758 10.07004 0.004006 -0.009607 0.000573
3.09597 6.20069 2.44216 -0.007016 0.002011 -0.004272
3.32665 10.45002 0.60477 0.000429 -0.017887 0.003705
12.25856 11.42389 12.63747 0.017000 0.010018 -0.013078
7.76400 1.02855 10.18086 -0.017945 -0.002228 -0.001686
4.79812 3.81103 7.97800 0.005966 0.009490 0.000298
9.75912 5.70983 13.27890 -0.012208 0.002667 -0.002165
6.48490 8.39161 11.40329 0.020643 -0.001228 0.015861
10.93788 2.75468 2.61611 0.007123 -0.002267 -0.003224
11.94394 11.22166 5.04731 0.018391 0.021980 0.000128
1.50783 1.26994 4.57887 -0.010529 -0.013064 0.012756
10.34578 13.24782 10.30658 0.001540 0.013807 -0.018050
2.25638 3.70297 11.02676 0.011012 0.013947 0.001403
1.23247 1.01233 10.84561 -0.022795 0.004074 0.001711
4.70675 4.39732 5.11339 -0.008616 -0.021539 -0.013991
8.18098 7.40994 4.87605 0.006982 0.008164 -0.007164
2.02859 8.05246 9.15140 -0.001849 -0.020138 -0.002826
5.93881 10.55204 9.39260 -0.009736 -0.000039 0.004350
6.20003 1.44191 3.14712 0.004736 0.006325 0.014913
10.52477 5.63293 9.00755 0.001958 -0.010911 -0.004316
13.06053 4.87402 5.21316 -0.007017 -0.009617 0.008008
8.77533 10.83440 6.93282 0.003201 0.001406 -0.009934
10.24272 9.63735 2.71481 -0.002287 -0.001520 0.010327
1.35291 9.87581 11.91589 -0.000903 -0.010348 0.004257
1.03828 5.22820 0.47025 -0.001435 0.016165 -0.007719
5.23051 10.31204 2.41161 -0.000159 -0.000656 -0.001395
5.38990 11.57211 4.54772 -0.007905 -0.010801 0.004322
2.21519 9.16256 6.18892 -0.005033 -0.006236 -0.006118
2.06664 7.89008 4.05494 0.001586 0.003384 -0.013301
6.49743 11.49895 6.69630 -0.011431 -0.007699 -0.005224
7.52012 0.08780 7.70783 -0.009508 -0.006325 -0.000502
3.60943 1.72551 8.50224 0.013085 -0.007810 -0.000221
2.58039 13.08282 7.49489 -0.003437 -0.005727 -0.001152
5.36803 6.17264 9.69040 0.011702 0.000255 0.005100
8.93963 3.27367 11.85722 -0.009830 0.006475 0.001184
10.28519 7.65057 0.78116 -0.001325 0.020703 -0.002177
12.03356 9.38403 0.84793 0.008544 0.009639 -0.009432
10.14938 11.43627 11.03612 0.015786 -0.001263 -0.003973
8.40596 9.69302 10.93644 0.009912 0.007798 0.001774
1.24798 11.78770 0.10237 0.009469 0.003793 0.002290
1.81148 12.47341 2.42374 0.001912 -0.002683 0.007364
11.07653 13.00281 3.25051 0.008289 -0.004320 -0.006888
10.51668 12.21675 0.97699 0.013149 0.002690 -0.002780
1.48107 1.82946 7.61063 -0.006865 -0.016616 -0.001275
10.92079 12.15802 7.70522 -0.007299 -0.003848 -0.006884
9.80783 1.10791 11.93796 0.002706 -0.004430 0.002534
9.16301 1.88110 0.71130 0.003842 -0.000720 0.001680
13.28724 2.66899 1.64553 -0.000420 -0.002218 -0.003244
0.48759 1.84701 12.88586 -0.005832 -0.004910 -0.001755
8.97184 4.04753 1.18290 0.004976 -0.000861 0.006905
7.05304 5.22118 2.22842 0.002397 -0.008414 0.001746
8.49724 4.11909 6.12608 -0.006628 -0.000849 -0.002628
10.40180 2.88612 5.07177 -0.001056 0.007111 -0.003665
7.26831 9.06431 7.22501 -0.011508 -0.010091 -0.003683
3.14486 6.11645 7.16277 0.002301 0.000019 -0.008616
1.12490 10.08423 9.28423 0.007219 0.008144 0.002213
13.43066 12.07493 9.93769 -0.006367 0.008138 0.004092
3.59141 0.33641 11.54399 -0.003862 0.009896 0.005013
4.76103 11.62082 11.03358 -0.002409 -0.000642 0.005954
13.23061 3.35508 11.22103 0.007360 0.009201 0.010376
11.51107 3.40883 9.42332 0.009060 0.003018 0.004872
1.17860 4.98584 6.92037 0.000479 -0.007768 -0.001946
2.91529 4.38292 8.57779 -0.002944 0.000082 0.000040
11.82936 7.24811 3.71628 -0.008904 -0.002675 0.017071
9.73528 8.38659 8.21776 0.003605 -0.005498 -0.000614
7.80320 10.58109 2.44574 -0.006624 0.024881 0.011018
6.37155 12.47566 1.72794 -0.009916 0.017725 -0.000686
7.85104 1.43787 5.00767 -0.007441 0.013517 -0.003422
9.29427 12.93734 5.73076 -0.001524 0.007380 -0.000453
4.00396 2.69217 3.03785 -0.008078 0.009887 -0.003611
2.82831 3.43603 0.96022 -0.004688 0.006965 -0.008733
5.88269 1.53251 12.05011 -0.004237 -0.001209 0.001434
7.07423 0.85859 0.62315 -0.012376 0.011407 0.004159
11.27590 6.59721 10.34200 -0.010683 -0.005865 -0.007064
3.75801 2.86230 12.19859 -0.003434 -0.002337 -0.006258
-----------------------------------------------------------------------------------
total drift: -0.041976 -0.028088 0.038806
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4121465010 eV
energy without entropy= -1428.4615431400 energy(sigma->0) = -1428.42861205
d Force = 0.7305665E-04[ 0.402E-04, 0.106E-03] d Energy = 0.8171664E-04-0.866E-05
d Force = 0.4878192E+00[ 0.488E+00, 0.488E+00] d Ewald = 0.4878190E+00 0.219E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.5291200E-03 (-0.9555120E-02)
number of electron 692.0000025 magnetization
augmentation part 29.5253759 magnetization
free energy = -0.142841267715E+04 energy without entropy= -0.142846193032E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.1870785E-03 (-0.2392178E-03)
number of electron 692.0000025 magnetization
augmentation part 29.5254464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9259
0.9259
free energy = -0.142841286423E+04 energy without entropy= -0.142846201045E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1321819E-04 (-0.7641355E-05)
number of electron 692.0000025 magnetization
augmentation part 29.5256026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3809
0.9941 1.7678
free energy = -0.142841285101E+04 energy without entropy= -0.142846200490E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) : 0.2185618E-05 (-0.3181299E-05)
number of electron 692.0000025 magnetization
augmentation part 29.5256026 magnetization
free energy = -0.142841284883E+04 energy without entropy= -0.142846191470E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1015 2 -55.1883 3 -55.2084 4 -57.1255 5 -55.0498
6 -55.2544 7 -55.2688 8 -55.1558 9 -57.1893 10 -57.2153
11 -55.3032 12 -54.3872 13 -54.2708 14 -55.8157 15 -54.3206
16 -54.4402 17 -55.6281 18 -54.2116 19 -54.3075 20 -55.3477
21 -54.3658 22 -54.2020 23 -57.3759 24 -55.4864 25 -55.4818
26 -57.4179 27 -55.3883 28 -55.4937 29 -55.4566 30 -55.3059
31 -57.3520 32 -57.4030 33 -55.2701 34 -54.0764 35 -54.0316
36 -55.3898 37 -53.8321 38 -54.0976 39 -55.5351 40 -54.1008
41 -54.2691 42 -55.2181 43 -54.2305 44 -54.0893 45 -57.2677
46 -55.2926 47 -55.3731 48 -57.2608 49 -55.2398 50 -55.4453
51 -55.2131 52 -55.1608 53 -56.9026 54 -57.4483 55 -55.3314
56 -54.1655 57 -54.2532 58 -55.6582 59 -54.1371 60 -54.2322
61 -55.9422 62 -54.3445 63 -54.5215 64 -55.3629 65 -54.6311
66 -54.4752 67 -57.1736 68 -55.3461 69 -55.3504 70 -57.2411
71 -55.1918 72 -55.2936 73 -55.3353 74 -55.2685 75 -57.2752
76 -57.1316 77 -55.2570 78 -54.1230 79 -54.1772 80 -55.7030
81 -54.0889 82 -54.1388 83 -56.4044 84 -54.9708 85 -54.9736
86 -55.9892 87 -55.1417 88 -54.5793 89 -57.8274 90 -55.5550
91 -55.5597 92 -57.6690 93 -55.3678 94 -55.3943 95 -55.3770
96 -55.3601 97 -57.3065 98 -57.2466 99 -55.3983 100 -54.5028
101 -54.3896 102 -55.8204 103 -54.2724 104 -54.4769 105 -55.4201
106 -53.7463 107 -53.8122 108 -53.6144 109 -53.9447 110 -54.0105
111 -70.2288 112 -70.5686 113 -70.8656 114 -70.8258 115 -70.6500
116 -70.5249 117 -70.5547 118 -70.6507 119 -71.1433 120 -70.7600
121 -77.2191 122 -75.7991 123 -75.7715 124 -75.8943 125 -75.9550
126 -76.8232 127 -76.0531 128 -76.1471 129 -76.1031 130 -76.1113
131 -77.2650 132 -76.0508 133 -75.8988 134 -75.4881 135 -75.7093
136 -77.1565 137 -75.8044 138 -75.9815 139 -75.9664 140 -75.8426
141 -77.0928 142 -76.6578 143 -76.3971 144 -76.0271 145 -75.9433
146 -37.9085 147 -38.0607 148 -37.5753 149 -37.5854 150 -37.7064
151 -37.7180 152 -37.4444 153 -37.4658 154 -37.7111 155 -37.6117
156 -38.3729 157 -38.1775 158 -37.2400 159 -37.3742 160 -36.9110
161 -37.2416 162 -37.2955 163 -37.3813 164 -37.5403 165 -37.4009
166 -38.2440 167 -38.0775 168 -37.2123 169 -37.6813 170 -37.3704
171 -37.3943 172 -37.5819 173 -37.6869 174 -37.9998 175 -37.8313
176 -38.1352 177 -38.2249 178 -37.2250 179 -37.6390 180 -37.3303
181 -37.1589 182 -37.8273 183 -38.0679 184 -38.1442 185 -37.7037
186 -38.2950 187 -38.3329 188 -37.6649 189 -37.7094 190 -37.5644
191 -37.7792 192 -36.8394 193 -37.0049 194 -37.3020 195 -37.5401
196 -39.8091 197 -36.7792
E-fermi : -0.3436 XC(G=0): -7.3922 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9508 2.00000
2 -22.6605 2.00000
3 -22.6394 2.00000
4 -22.5913 2.00000
5 -22.5904 2.00000
6 -22.5385 2.00000
7 -22.5349 2.00000
8 -22.5010 2.00000
9 -22.4202 2.00000
10 -22.4037 2.00000
11 -22.3598 2.00000
12 -22.3521 2.00000
13 -22.3098 2.00000
14 -22.2561 2.00000
15 -22.1845 2.00000
16 -22.0588 2.00000
17 -22.0445 2.00000
18 -21.9362 2.00000
19 -21.8893 2.00000
20 -21.8465 2.00000
21 -21.8359 2.00000
22 -21.8144 2.00000
23 -21.7577 2.00000
24 -21.6992 2.00000
25 -21.4465 2.00000
26 -20.2496 2.00000
27 -19.9282 2.00000
28 -19.8599 2.00000
29 -19.8526 2.00000
30 -19.7363 2.00000
31 -19.6980 2.00000
32 -19.6886 2.00000
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34 -19.6203 2.00000
35 -19.3401 2.00000
36 -18.1350 2.00000
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40 -17.7019 2.00000
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46 -16.8037 2.00000
47 -16.7250 2.00000
48 -16.6475 2.00000
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50 -16.3625 2.00000
51 -15.9831 2.00000
52 -15.9128 2.00000
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55 -15.5741 2.00000
56 -15.3214 2.00000
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58 -15.2246 2.00000
59 -15.0360 2.00000
60 -14.9612 2.00000
61 -14.9454 2.00000
62 -14.7409 2.00000
63 -14.7110 2.00000
64 -14.6790 2.00000
65 -14.3793 2.00000
66 -14.3048 2.00000
67 -14.2531 2.00000
68 -14.1833 2.00000
69 -14.1541 2.00000
70 -14.1330 2.00000
71 -14.0468 2.00000
72 -13.9893 2.00000
73 -13.9452 2.00000
74 -13.9322 2.00000
75 -13.8846 2.00000
76 -13.8256 2.00000
77 -13.6635 2.00000
78 -13.6025 2.00000
79 -13.4428 2.00000
80 -13.3352 2.00000
81 -12.9976 2.00000
82 -12.8743 2.00000
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85 -12.6124 2.00000
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87 -12.5116 2.00000
88 -12.4537 2.00000
89 -12.3971 2.00000
90 -12.2368 2.00000
91 -12.1345 2.00000
92 -11.9679 2.00000
93 -11.9406 2.00000
94 -11.6983 2.00000
95 -11.6706 2.00000
96 -11.5742 2.00000
97 -11.4246 2.00000
98 -11.4025 2.00000
99 -11.2782 2.00000
100 -11.1776 2.00000
101 -11.1310 2.00000
102 -11.0260 2.00000
103 -11.0013 2.00000
104 -10.9559 2.00000
105 -10.9314 2.00000
106 -10.8556 2.00000
107 -10.7926 2.00000
108 -10.6446 2.00000
109 -10.6098 2.00000
110 -10.5223 2.00000
111 -10.5019 2.00000
112 -10.4837 2.00000
113 -10.3736 2.00000
114 -10.3327 2.00000
115 -10.2886 2.00000
116 -10.2293 2.00000
117 -10.2231 2.00000
118 -10.1576 2.00000
119 -10.1382 2.00000
120 -10.0545 2.00000
121 -10.0110 2.00000
122 -9.9604 2.00000
123 -9.8733 2.00000
124 -9.7534 2.00000
125 -9.6638 2.00000
126 -9.5234 2.00000
127 -9.4227 2.00000
128 -9.3699 2.00000
129 -9.2761 2.00000
130 -9.1704 2.00000
131 -9.1320 2.00000
132 -9.0733 2.00000
133 -9.0494 2.00000
134 -8.9993 2.00000
135 -8.9073 2.00000
136 -8.8166 2.00000
137 -8.7735 2.00000
138 -8.7566 2.00000
139 -8.7413 2.00000
140 -8.6606 2.00000
141 -8.6508 2.00000
142 -8.4209 2.00000
143 -8.3559 2.00000
144 -8.3034 2.00000
145 -8.2375 2.00000
146 -8.1016 2.00000
147 -8.0635 2.00000
148 -8.0426 2.00000
149 -7.9788 2.00000
150 -7.8638 2.00000
151 -7.8232 2.00000
152 -7.8090 2.00000
153 -7.7529 2.00000
154 -7.7442 2.00000
155 -7.6712 2.00000
156 -7.6282 2.00000
157 -7.5871 2.00000
158 -7.5309 2.00000
159 -7.4841 2.00000
160 -7.3829 2.00000
161 -7.3484 2.00000
162 -7.3014 2.00000
163 -7.2569 2.00000
164 -7.1731 2.00000
165 -7.1503 2.00000
166 -7.1103 2.00000
167 -7.1004 2.00000
168 -7.0843 2.00000
169 -7.0765 2.00000
170 -7.0647 2.00000
171 -7.0072 2.00000
172 -6.9840 2.00000
173 -6.9706 2.00000
174 -6.9626 2.00000
175 -6.9217 2.00000
176 -6.8885 2.00000
177 -6.8670 2.00000
178 -6.8422 2.00000
179 -6.8097 2.00000
180 -6.7770 2.00000
181 -6.7671 2.00000
182 -6.7497 2.00000
183 -6.7011 2.00000
184 -6.6925 2.00000
185 -6.6428 2.00000
186 -6.6401 2.00000
187 -6.6122 2.00000
188 -6.5931 2.00000
189 -6.5445 2.00000
190 -6.5271 2.00000
191 -6.4749 2.00000
192 -6.4311 2.00000
193 -6.4124 2.00000
194 -6.3929 2.00000
195 -6.3520 2.00000
196 -6.3331 2.00000
197 -6.3293 2.00000
198 -6.3105 2.00000
199 -6.2894 2.00000
200 -6.2437 2.00000
201 -6.2249 2.00000
202 -6.1814 2.00000
203 -6.1512 2.00000
204 -6.1336 2.00000
205 -6.1043 2.00000
206 -6.0766 2.00000
207 -6.0668 2.00000
208 -6.0511 2.00000
209 -6.0028 2.00000
210 -5.9866 2.00000
211 -5.9590 2.00000
212 -5.9480 2.00000
213 -5.9041 2.00000
214 -5.8958 2.00000
215 -5.8700 2.00000
216 -5.8647 2.00000
217 -5.8451 2.00000
218 -5.8198 2.00000
219 -5.8091 2.00000
220 -5.7769 2.00000
221 -5.7518 2.00000
222 -5.7244 2.00000
223 -5.7069 2.00000
224 -5.6646 2.00000
225 -5.6444 2.00000
226 -5.6321 2.00000
227 -5.5918 2.00000
228 -5.5690 2.00000
229 -5.5275 2.00000
230 -5.5032 2.00000
231 -5.4842 2.00000
232 -5.4698 2.00000
233 -5.4656 2.00000
234 -5.4153 2.00000
235 -5.4063 2.00000
236 -5.3503 2.00000
237 -5.3300 2.00000
238 -5.3066 2.00000
239 -5.2801 2.00000
240 -5.2578 2.00000
241 -5.2342 2.00000
242 -5.2072 2.00000
243 -5.1903 2.00000
244 -5.1577 2.00000
245 -5.1387 2.00000
246 -5.1278 2.00000
247 -5.0696 2.00000
248 -5.0563 2.00000
249 -5.0431 2.00000
250 -5.0277 2.00000
251 -5.0097 2.00000
252 -4.9590 2.00000
253 -4.9290 2.00000
254 -4.9172 2.00000
255 -4.8870 2.00000
256 -4.8648 2.00000
257 -4.8012 2.00000
258 -4.7916 2.00000
259 -4.7700 2.00000
260 -4.7351 2.00000
261 -4.7178 2.00000
262 -4.6808 2.00000
263 -4.6451 2.00000
264 -4.5953 2.00000
265 -4.5794 2.00000
266 -4.5139 2.00000
267 -4.4370 2.00000
268 -4.3507 2.00000
269 -4.3005 2.00000
270 -4.2712 2.00000
271 -4.2460 2.00000
272 -4.1024 2.00000
273 -4.0990 2.00000
274 -4.0672 2.00000
275 -4.0367 2.00000
276 -3.9467 2.00000
277 -3.9462 2.00000
278 -3.8212 2.00000
279 -3.7636 2.00000
280 -3.6604 2.00000
281 -3.5596 2.00000
282 -3.5203 2.00000
283 -3.4083 2.00000
284 -3.3989 2.00000
285 -3.3771 2.00000
286 -3.3614 2.00000
287 -3.2262 2.00000
288 -3.0892 2.00000
289 -3.0160 2.00000
290 -2.9404 2.00000
291 -2.8917 2.00000
292 -2.8605 2.00000
293 -2.8305 2.00000
294 -2.8223 2.00000
295 -2.8021 2.00000
296 -2.7678 2.00000
297 -2.7344 2.00000
298 -2.7065 2.00000
299 -2.6933 2.00000
300 -2.6323 2.00000
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302 -2.5780 2.00000
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305 -2.4659 2.00000
306 -2.4469 2.00000
307 -2.4255 2.00000
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309 -2.3278 2.00000
310 -2.3238 2.00000
311 -2.3050 2.00000
312 -2.2702 2.00000
313 -2.2525 2.00000
314 -2.2378 2.00000
315 -2.1871 2.00000
316 -2.1700 2.00000
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341 -1.1573 2.00000
342 -0.8391 2.00255
343 -0.6661 2.04494
344 -0.5948 2.07062
345 -0.5007 1.97273
346 -0.4806 1.90915
347 0.5295 -0.00000
348 0.6309 -0.00000
349 0.8323 -0.00000
350 0.8920 -0.00000
351 1.0715 -0.00000
352 1.2042 -0.00000
353 1.6554 -0.00000
354 1.6753 -0.00000
355 1.8245 -0.00000
356 1.8474 -0.00000
357 1.8932 -0.00000
358 1.9585 -0.00000
359 1.9782 -0.00000
360 2.1611 -0.00000
361 2.2249 -0.00000
362 2.7312 -0.00000
363 2.9653 -0.00000
364 3.0668 -0.00000
365 3.0796 -0.00000
366 3.1279 -0.00000
367 3.2209 -0.00000
368 3.2481 -0.00000
369 3.2755 -0.00000
370 3.3606 -0.00000
371 3.3703 -0.00000
372 3.4140 -0.00000
373 3.4399 -0.00000
374 3.5352 -0.00000
375 3.6061 -0.00000
376 3.6102 -0.00000
377 3.6440 -0.00000
378 3.6638 -0.00000
379 3.7468 -0.00000
380 3.8367 -0.00000
381 3.8716 -0.00000
382 4.0448 -0.00000
383 4.1270 -0.00000
384 4.2298 -0.00000
385 4.4556 -0.00000
386 4.6224 -0.00000
387 4.6568 -0.00000
388 4.6877 -0.00000
389 4.7125 -0.00000
390 4.7287 -0.00000
391 4.7841 -0.00000
392 4.8187 -0.00000
393 4.8592 -0.00000
394 4.8805 -0.00000
395 4.9323 -0.00000
396 4.9971 0.00000
397 5.0134 0.00000
398 5.0408 0.00000
399 5.0631 0.00000
400 5.0870 0.00000
401 5.1067 0.00000
402 5.1543 0.00000
403 5.1662 0.00000
404 5.1963 0.00000
405 5.2826 0.00000
406 5.3112 0.00000
407 5.4399 0.00000
408 5.4858 0.00000
409 5.5347 0.00000
410 5.5965 0.00000
411 5.6735 0.00000
412 5.7385 0.00000
413 5.7735 0.00000
414 5.8707 0.00000
415 5.9509 0.00000
416 6.0179 0.00000
417 6.0568 0.00000
418 6.1603 0.00000
419 6.2162 0.00000
420 6.2461 0.00000
421 6.2862 0.00000
422 6.3459 0.00000
423 6.4011 0.00000
424 6.4326 0.00000
425 6.4486 0.00000
426 6.5009 0.00000
427 6.5850 0.00000
428 6.6378 0.00000
429 6.6645 0.00000
430 6.7438 0.00000
431 6.7753 0.00000
432 6.7947 0.00000
433 6.8070 0.00000
434 6.8527 0.00000
435 6.8618 0.00000
436 6.9244 0.00000
437 6.9589 0.00000
438 6.9904 0.00000
439 7.0071 0.00000
440 7.0637 0.00000
441 7.0748 0.00000
442 7.1074 0.00000
443 7.1498 0.00000
444 7.2113 0.00000
445 7.2215 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.392
0.004 0.006 8.418 -0.008 0.004 -18.604 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.572 0.011
0.011 0.015 0.004 -0.004 8.392 -0.004 0.011 -18.563
total augmentation occupancy for first ion, spin component: 1
9.134 -4.363 -0.450 -0.027 -0.315 -0.105 -0.003 -0.070
-4.363 2.235 0.284 0.049 0.242 0.067 0.002 0.046
-0.450 0.284 1.884 -0.202 0.249 0.204 -0.039 0.035
-0.027 0.049 -0.202 1.399 0.207 -0.040 0.119 0.027
-0.315 0.242 0.249 0.207 1.532 0.035 0.027 0.131
-0.105 0.067 0.204 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3815.60256 19.53759 -3012.07989 -196.96389 2247.95769 1113.29734
Hartree 5985.66548 9620.10088 6486.86535 -320.26890 1144.16593 202.83055
E(xc) -2773.14418 -2775.24429 -2772.83383 1.00345 5.77900 4.87592
Local -10807.28961-18372.74773-12170.91603 544.26296 -3320.83301 -1236.66578
n-local -1260.68170 -1259.56634 -1258.59649 -8.02306 -0.15860 -5.22095
augment 136.99441 139.29788 140.76443 -0.38514 2.30283 0.25404
Kinetic 11611.49106 11713.01289 11666.13693 -18.40879 -79.90977 -74.62698
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7495534 -10.7915651 -15.8419835 1.2166387 -0.6959173 4.7441380
in kB -11.6923188 -7.1088222 -10.4357285 0.8014470 -0.4584277 3.1251476
external PRESSURE = -9.7456232 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.867E+01 0.505E+01 0.605E+02 -.103E-11 0.355E-12 -.455E-12 -.871E+01 -.506E+01 -.605E+02 0.149E-02 -.153E-01 0.115E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59760 5.95653 11.86943 -0.005549 -0.002469 0.006176
0.29514 6.65099 12.46594 0.006277 0.011424 0.005048
0.38514 7.92534 11.88695 -0.000664 -0.009203 0.005015
12.77583 8.04206 10.85616 -0.004546 -0.007590 0.005042
1.30948 8.86758 12.32331 0.009422 -0.001714 0.008126
2.12168 8.44938 13.37106 -0.001920 -0.013259 0.000358
2.04533 7.16532 0.46000 -0.000258 0.001941 -0.003562
1.13521 6.21456 0.01448 -0.001433 0.000489 0.000449
2.89682 7.13159 1.67623 -0.010545 -0.001699 -0.018108
3.01807 9.27651 0.74295 -0.007806 -0.010824 -0.010126
3.65859 9.02027 3.10954 0.001309 -0.002967 -0.010283
4.59423 10.04258 3.25206 -0.002058 -0.002242 -0.000608
4.67989 10.75222 4.45071 0.002350 -0.002067 -0.005468
3.82370 10.41399 5.49638 -0.009214 -0.006504 0.006569
2.89223 9.37740 5.36142 -0.006474 -0.002067 0.002899
2.80883 8.67953 4.17146 0.001152 0.002967 -0.003964
4.46633 12.20628 7.01628 -0.009584 0.001720 0.001949
5.85457 12.30434 7.04352 -0.008602 -0.011864 -0.001424
6.43646 0.02790 7.61822 0.001367 0.002828 0.000016
5.62442 1.03165 8.14575 0.015035 0.006042 0.001175
4.23171 0.94308 8.07343 0.006674 -0.007470 -0.003552
3.65738 13.22701 7.50221 0.005425 -0.015632 -0.001955
7.18237 2.04406 9.84028 0.000583 0.004313 0.004692
7.30091 3.41078 10.41335 -0.002273 0.003775 0.004332
6.34026 4.22630 9.80671 -0.007686 -0.003898 -0.013788
5.65516 3.43412 8.76645 0.011338 0.004277 0.005685
6.13091 5.55425 10.16098 0.019726 0.002118 0.020093
7.00476 6.03190 11.12836 -0.002473 -0.000876 0.008369
7.98474 5.22405 11.71081 0.008396 0.008780 0.019607
8.15987 3.88198 11.39848 -0.019366 0.002132 -0.012085
8.83726 6.07331 12.56597 -0.017727 0.007609 -0.000894
7.19712 7.42173 11.61598 -0.004493 0.008952 0.003276
9.26049 8.52513 12.55972 -0.010419 0.006122 -0.003726
10.26510 8.46116 0.06007 -0.003761 0.005100 -0.003501
11.25877 9.42923 0.08434 0.004642 0.009850 -0.003524
11.22875 10.48131 12.64330 0.007751 0.004576 0.006322
10.19290 10.58844 11.71615 0.011345 0.001137 0.001655
9.20950 9.60735 11.66746 0.003174 -0.002133 -0.001495
12.58321 11.91704 0.42331 0.001272 0.000728 0.007127
0.45155 12.04589 0.79982 0.005593 0.001887 -0.008065
0.76945 12.43968 2.10499 0.005347 0.001867 -0.001899
13.20847 12.73676 2.99642 0.008022 0.000672 -0.000784
11.87437 12.71205 2.56729 0.007292 0.002520 -0.002828
11.55641 12.28756 1.29394 0.004100 0.005466 -0.002171
12.55555 12.25416 5.28868 -0.002288 0.004267 0.000329
12.60874 12.96701 6.56908 0.005452 0.004947 0.000435
0.19378 0.48182 6.50527 0.006671 0.000115 0.004144
0.67685 0.53533 5.08091 -0.007307 -0.011977 0.012572
0.61639 1.16766 7.64075 -0.006624 -0.000756 0.012524
13.31857 0.96089 8.79023 -0.002499 -0.002315 -0.000335
12.15251 0.20021 8.76357 0.002077 0.009656 0.011204
11.78453 12.82451 7.67345 0.004674 0.000015 -0.000100
11.45687 0.30519 10.05791 -0.000407 0.004166 -0.004537
0.04711 1.48640 10.20574 0.002678 0.006196 -0.003565
11.92421 1.46536 12.21826 0.002836 -0.001333 -0.002123
10.57454 1.47877 12.61573 0.008445 -0.006314 -0.001870
10.21083 1.92104 0.41529 0.001659 -0.003221 0.001981
11.18409 2.38329 1.30246 -0.003155 0.001160 -0.001745
12.52881 2.35202 0.92774 0.000046 -0.002635 0.001939
12.90048 1.88408 13.14170 -0.001083 -0.005126 -0.001898
9.79011 3.36763 3.06395 -0.001368 0.001304 -0.003288
8.84092 4.00921 2.26083 0.002452 -0.005030 -0.005963
7.77132 4.68603 2.85155 0.006511 -0.003761 -0.000263
7.64183 4.72493 4.23742 -0.009152 -0.001952 0.001080
8.58764 4.06960 5.03841 0.002325 0.002009 -0.003948
9.65134 3.38921 4.45985 0.003420 -0.002112 -0.006612
5.40683 5.34536 5.40129 -0.012074 -0.014065 -0.005207
5.13324 6.48298 6.35047 -0.001656 0.010380 -0.002470
6.24293 7.33688 6.34352 0.004928 -0.004430 -0.009437
7.18444 6.85123 5.31416 0.001383 -0.003011 -0.008838
6.39374 8.41326 7.21377 -0.018390 0.000314 0.015385
5.32468 8.61649 8.07385 -0.006140 -0.007169 0.002744
4.16983 7.83250 8.03030 -0.009995 -0.001083 0.010102
4.04079 6.73273 7.18042 0.004799 -0.000068 -0.005179
3.16840 8.45223 8.94192 0.002741 -0.008382 0.001765
5.12661 9.71163 9.05190 -0.002077 -0.005146 -0.005562
3.06157 10.73498 10.01845 0.014140 -0.011092 0.004639
1.69850 10.88565 9.74323 0.008939 -0.005275 0.003793
1.02907 12.05230 10.09808 0.001382 0.002563 0.006955
1.73375 13.12948 10.64196 -0.010131 0.001021 -0.001196
3.06353 12.93716 11.02911 -0.005766 -0.000459 0.004474
3.72080 11.74161 10.74404 -0.001524 -0.005422 0.004033
1.49334 3.63190 10.05720 0.007100 0.003630 -0.001151
0.09223 3.05825 10.21172 0.011258 0.001823 -0.002793
12.56828 3.57840 9.22313 0.005525 -0.004646 0.005316
12.96887 4.28305 8.14050 0.003078 -0.006293 0.004915
0.90651 4.50958 7.86274 -0.000057 0.003155 -0.004363
1.86244 4.16918 8.75690 0.002568 -0.002048 0.000902
11.07785 5.83662 7.92794 -0.000141 -0.016267 -0.002948
10.87145 6.95996 7.01291 0.004023 -0.007404 0.010423
11.51800 6.67444 5.80138 0.000483 -0.002783 -0.008762
12.30587 5.43298 5.98924 -0.003764 -0.004006 -0.003163
11.39508 7.49672 4.68538 -0.008720 0.005810 0.015359
10.63529 8.64020 4.90244 -0.001994 0.005002 -0.015875
10.11249 8.97363 6.15403 -0.004645 0.003405 -0.001050
10.18789 8.14072 7.25671 0.007309 0.005085 -0.020692
9.33291 10.21716 6.02801 -0.005733 0.007272 0.005140
10.10006 9.61877 3.92275 0.006473 -0.004607 0.010027
8.61400 11.63941 4.14300 0.008087 -0.000013 0.010408
7.82166 11.52152 2.99786 0.002219 0.006749 0.013310
7.02650 12.59139 2.58982 -0.002959 0.008058 0.000473
7.02945 0.37319 3.34011 -0.005583 0.010889 -0.011866
7.86717 0.50295 4.45301 -0.009478 0.000302 -0.014276
8.66225 12.84745 4.84936 -0.004184 0.004451 -0.000435
5.58198 1.72395 1.94300 -0.005441 0.001351 -0.004721
4.39084 2.44689 2.04766 0.000696 0.008779 0.005037
3.74885 2.85628 0.88231 0.003528 0.001578 0.001942
4.27693 2.53792 13.09807 -0.008280 0.000856 0.003567
5.46324 1.80875 13.01793 -0.005491 0.003405 -0.002674
6.13611 1.40770 0.70044 -0.004196 0.008335 -0.006413
12.05954 6.84873 10.95243 -0.000955 0.002088 0.000886
3.39863 8.44824 1.83447 0.004619 -0.004862 -0.005398
6.18837 2.13600 8.83242 0.005385 0.009317 -0.000066
8.39741 7.40976 12.37027 -0.005957 0.004328 0.009969
13.38882 12.94975 4.39437 0.002408 0.000122 0.003179
12.28226 1.04549 10.90356 -0.004970 -0.000569 -0.004142
6.71583 5.60049 4.89201 0.006223 0.014141 -0.000421
3.76919 9.61543 9.48508 0.004058 -0.009454 -0.000297
12.04685 5.00211 7.33344 -0.003343 -0.013804 0.004070
9.30751 10.52577 4.66511 0.007095 -0.000065 0.009642
3.78471 11.03369 6.71924 -0.005050 -0.002656 0.003136
12.16948 4.83661 12.11717 -0.012919 -0.013834 0.011324
12.53378 8.94712 10.07026 0.002467 0.013134 -0.013925
3.09556 6.20088 2.44173 -0.001100 -0.015309 0.012034
3.32671 10.44955 0.60501 0.004046 0.003233 -0.000895
12.25894 11.42428 12.63723 0.010691 0.005298 -0.007718
7.76330 1.02805 10.18061 -0.010797 -0.005348 0.003096
4.79859 3.81136 7.97830 -0.004232 0.008832 -0.009993
9.75865 5.70968 13.27869 0.017116 -0.003700 0.021628
6.48545 8.39230 11.40373 0.007961 0.004547 0.010094
10.93800 2.75463 2.61602 0.001750 0.002339 0.003515
11.94426 11.22193 5.04716 0.000392 -0.005675 -0.005106
1.50769 1.26967 4.57926 0.018870 0.013227 -0.006623
10.34559 13.24818 10.30591 -0.000331 0.012815 -0.012759
2.25677 3.70342 11.02677 0.009087 0.010698 -0.000428
1.23192 1.01239 10.84582 -0.005472 -0.005215 0.007816
4.70684 4.39686 5.11296 0.001665 -0.001227 -0.005124
8.18073 7.41010 4.87610 -0.007058 -0.004548 -0.003878
2.02893 8.05173 9.15117 -0.004776 -0.014112 0.001566
5.93828 10.55215 9.39278 -0.006529 -0.002158 0.001664
6.20010 1.44230 3.14709 -0.005363 0.014364 0.003153
10.52489 5.63234 9.00746 0.002648 -0.010241 -0.005803
13.06063 4.87338 5.21337 0.003377 -0.015024 -0.006743
8.77519 10.83480 6.93252 0.007909 -0.006455 -0.012802
10.24268 9.63731 2.71510 0.000304 -0.001023 -0.009556
1.35309 9.87573 11.91610 -0.003191 -0.020886 0.006816
1.03804 5.22823 0.47007 -0.000335 0.017897 -0.007398
5.23053 10.31209 2.41168 -0.004784 -0.001359 0.007225
5.38982 11.57197 4.54801 -0.011643 -0.014164 0.004892
2.21507 9.16235 6.18863 -0.002291 -0.003759 -0.006832
2.06644 7.88992 4.05438 0.009587 0.013160 -0.008642
6.49703 11.49841 6.69598 -0.013315 0.000545 -0.001039
7.51984 0.08763 7.70789 -0.003045 -0.007281 -0.001264
3.60996 1.72561 8.50246 0.012456 -0.009181 -0.001424
2.58039 13.08268 7.49486 -0.006280 -0.004926 -0.000044
5.36847 6.17311 9.69079 0.006771 0.000126 0.000576
8.93923 3.27338 11.85702 -0.004444 0.006409 0.005695
10.28493 7.65100 0.78109 -0.001387 0.019411 -0.000901
12.03378 9.38425 0.84767 0.010855 0.007247 -0.005057
10.15006 11.43657 11.03583 0.014018 -0.008673 0.000295
8.40640 9.69327 10.93649 0.005887 0.007842 -0.001274
1.24827 11.78780 0.10240 0.005693 0.004665 0.003611
1.81162 12.47334 2.42398 -0.000168 -0.003056 0.005042
11.07674 13.00274 3.25039 0.003032 -0.002111 -0.001560
10.51699 12.21683 0.97687 0.005570 0.002978 -0.004245
1.48104 1.82911 7.61077 -0.000447 -0.011541 -0.000572
10.92068 12.15794 7.70493 0.001724 0.004272 -0.004746
9.80791 1.10773 11.93800 -0.000162 -0.005266 0.001459
9.16313 1.88102 0.71129 -0.000141 -0.000755 0.003155
13.28728 2.66894 1.64556 -0.001552 -0.002523 -0.003903
0.48757 1.84685 12.88582 -0.003064 -0.004274 -0.000636
8.97200 4.04752 1.18299 0.005659 -0.001052 -0.001489
7.05301 5.22102 2.22852 -0.001130 -0.006154 -0.003226
8.49705 4.11907 6.12592 -0.005801 -0.001523 0.000944
10.40200 2.88621 5.07165 -0.001578 0.007040 -0.004204
7.26793 9.06437 7.22525 -0.009090 -0.010848 -0.005917
3.14496 6.11619 7.16226 0.000076 0.001125 -0.006487
1.12528 10.08420 9.28420 0.007243 0.008031 0.002259
13.43068 12.07510 9.93786 -0.004332 0.005283 0.003189
3.59117 0.33699 11.54418 -0.007130 -0.000249 0.000417
4.76081 11.62071 11.03370 0.001406 -0.000437 0.007427
13.23087 3.35559 11.22148 0.009093 0.005507 0.004457
11.51131 3.40885 9.42351 0.004851 0.001961 0.006054
1.17860 4.98567 6.92020 -0.001554 -0.009330 0.001249
2.91550 4.38294 8.57768 -0.008415 -0.000020 -0.000305
11.82920 7.24784 3.71664 -0.002060 -0.005073 -0.000442
9.73533 8.38664 8.21758 0.002875 -0.005797 0.002300
7.80314 10.58138 2.44609 -0.006351 0.022253 0.009739
6.37142 12.47604 1.72803 -0.009091 0.013432 -0.002176
7.85066 1.43871 5.00762 -0.006037 0.001419 -0.008637
9.29407 12.93755 5.73055 -0.001810 0.007676 -0.000419
4.00375 2.69250 3.03776 -0.003552 0.007627 -0.006935
2.82806 3.43639 0.96002 0.001166 0.002822 -0.007040
5.88260 1.53245 12.05023 -0.004498 -0.001079 0.001552
7.07398 0.85887 0.62327 -0.008430 0.009289 0.003705
11.27550 6.59695 10.34175 0.006208 -0.000906 0.005823
3.75783 2.86221 12.19851 -0.004631 -0.001658 -0.007935
-----------------------------------------------------------------------------------
total drift: -0.031686 -0.025997 0.038991
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4128488262 eV
energy without entropy= -1428.4619147039 energy(sigma->0) = -1428.42920412
d Force = 0.6831447E-03[ 0.322E-03, 0.104E-02] d Energy = 0.7023252E-03-0.192E-04
d Force =-0.3614329E+00[-0.363E+00,-0.360E+00] d Ewald =-0.3614322E+00-0.688E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000702 1 .order -0.000683 -0.001045 -0.000322
(g-gl).g = 0.250E-02 g.g = 0.292E-02 gl.gl = 0.658E-02
g(Force) = 0.292E-02 g(Stress)= 0.000E+00 ortho = 0.544E-03
gamma = 0.38000
trial = 0.33362
opt step = 0.48213 (harmonic = 0.48213) maximal distance =0.00121450
next E = -1428.412901 (d E = -0.00075)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.4979156E-04 (-0.1905717E-02)
number of electron 692.0000025 magnetization
augmentation part 29.5260441 magnetization
free energy = -0.142841290080E+04 energy without entropy= -0.142846188517E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) :-0.3784182E-04 (-0.4816518E-04)
number of electron 692.0000025 magnetization
augmentation part 29.5260708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9436
0.9436
free energy = -0.142841293865E+04 energy without entropy= -0.142846184173E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) : 0.2911263E-05 (-0.1338569E-05)
number of electron 692.0000025 magnetization
augmentation part 29.5260708 magnetization
free energy = -0.142841293573E+04 energy without entropy= -0.142846182946E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1012 2 -55.1892 3 -55.2092 4 -57.1251 5 -55.0501
6 -55.2551 7 -55.2697 8 -55.1564 9 -57.1903 10 -57.2161
11 -55.3046 12 -54.3883 13 -54.2722 14 -55.8169 15 -54.3221
16 -54.4415 17 -55.6282 18 -54.2116 19 -54.3073 20 -55.3478
21 -54.3656 22 -54.2016 23 -57.3759 24 -55.4858 25 -55.4814
26 -57.4180 27 -55.3880 28 -55.4932 29 -55.4561 30 -55.3054
31 -57.3523 32 -57.4030 33 -55.2696 34 -54.0760 35 -54.0310
36 -55.3887 37 -53.8317 38 -54.0972 39 -55.5343 40 -54.1005
41 -54.2689 42 -55.2171 43 -54.2300 44 -54.0886 45 -57.2678
46 -55.2920 47 -55.3728 48 -57.2614 49 -55.2395 50 -55.4452
51 -55.2130 52 -55.1603 53 -56.9024 54 -57.4488 55 -55.3307
56 -54.1648 57 -54.2526 58 -55.6578 59 -54.1366 60 -54.2317
61 -55.9421 62 -54.3447 63 -54.5216 64 -55.3632 65 -54.6312
66 -54.4753 67 -57.1738 68 -55.3467 69 -55.3506 70 -57.2408
71 -55.1921 72 -55.2942 73 -55.3357 74 -55.2690 75 -57.2758
76 -57.1322 77 -55.2585 78 -54.1237 79 -54.1778 80 -55.7041
81 -54.0900 82 -54.1396 83 -56.4041 84 -54.9700 85 -54.9731
86 -55.9889 87 -55.1414 88 -54.5792 89 -57.8271 90 -55.5543
91 -55.5591 92 -57.6694 93 -55.3675 94 -55.3939 95 -55.3766
96 -55.3596 97 -57.3061 98 -57.2465 99 -55.3978 100 -54.5017
101 -54.3885 102 -55.8198 103 -54.2716 104 -54.4758 105 -55.4202
106 -53.7464 107 -53.8123 108 -53.6145 109 -53.9444 110 -54.0103
111 -70.2257 112 -70.5702 113 -70.8665 114 -70.8250 115 -70.6486
116 -70.5254 117 -70.5567 118 -70.6527 119 -71.1431 120 -70.7597
121 -77.2200 122 -75.7990 123 -75.7707 124 -75.8949 125 -75.9551
126 -76.8230 127 -76.0528 128 -76.1465 129 -76.1035 130 -76.1118
131 -77.2649 132 -76.0509 133 -75.9001 134 -75.4883 135 -75.7094
136 -77.1595 137 -75.8038 138 -75.9807 139 -75.9667 140 -75.8424
141 -77.0939 142 -76.6576 143 -76.3980 144 -76.0265 145 -75.9428
146 -37.9070 147 -38.0604 148 -37.5745 149 -37.5856 150 -37.7070
151 -37.7172 152 -37.4432 153 -37.4661 154 -37.7108 155 -37.6120
156 -38.3734 157 -38.1778 158 -37.2396 159 -37.3746 160 -36.9099
161 -37.2416 162 -37.2950 163 -37.3811 164 -37.5407 165 -37.4014
166 -38.2447 167 -38.0754 168 -37.2123 169 -37.6815 170 -37.3700
171 -37.3945 172 -37.5832 173 -37.6878 174 -38.0004 175 -37.8314
176 -38.1353 177 -38.2253 178 -37.2254 179 -37.6391 180 -37.3297
181 -37.1599 182 -37.8262 183 -38.0682 184 -38.1435 185 -37.7030
186 -38.2974 187 -38.3330 188 -37.6642 189 -37.7087 190 -37.5625
191 -37.7781 192 -36.8387 193 -37.0042 194 -37.3016 195 -37.5403
196 -39.8055 197 -36.7796
E-fermi : -0.3431 XC(G=0): -7.3922 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9510 2.00000
2 -22.6641 2.00000
3 -22.6402 2.00000
4 -22.5919 2.00000
5 -22.5904 2.00000
6 -22.5400 2.00000
7 -22.5361 2.00000
8 -22.5015 2.00000
9 -22.4214 2.00000
10 -22.4053 2.00000
11 -22.3591 2.00000
12 -22.3543 2.00000
13 -22.3104 2.00000
14 -22.2549 2.00000
15 -22.1850 2.00000
16 -22.0593 2.00000
17 -22.0467 2.00000
18 -21.9363 2.00000
19 -21.8929 2.00000
20 -21.8488 2.00000
21 -21.8362 2.00000
22 -21.8123 2.00000
23 -21.7582 2.00000
24 -21.7006 2.00000
25 -21.4462 2.00000
26 -20.2493 2.00000
27 -19.9288 2.00000
28 -19.8597 2.00000
29 -19.8524 2.00000
30 -19.7364 2.00000
31 -19.6982 2.00000
32 -19.6902 2.00000
33 -19.6652 2.00000
34 -19.6215 2.00000
35 -19.3378 2.00000
36 -18.1339 2.00000
37 -18.0712 2.00000
38 -17.9304 2.00000
39 -17.8974 2.00000
40 -17.7038 2.00000
41 -17.2489 2.00000
42 -17.0941 2.00000
43 -17.0776 2.00000
44 -16.9370 2.00000
45 -16.8616 2.00000
46 -16.8041 2.00000
47 -16.7257 2.00000
48 -16.6473 2.00000
49 -16.5503 2.00000
50 -16.3631 2.00000
51 -15.9824 2.00000
52 -15.9124 2.00000
53 -15.8196 2.00000
54 -15.7087 2.00000
55 -15.5748 2.00000
56 -15.3211 2.00000
57 -15.2479 2.00000
58 -15.2236 2.00000
59 -15.0362 2.00000
60 -14.9623 2.00000
61 -14.9461 2.00000
62 -14.7406 2.00000
63 -14.7105 2.00000
64 -14.6790 2.00000
65 -14.3795 2.00000
66 -14.3040 2.00000
67 -14.2534 2.00000
68 -14.1841 2.00000
69 -14.1541 2.00000
70 -14.1331 2.00000
71 -14.0469 2.00000
72 -13.9891 2.00000
73 -13.9452 2.00000
74 -13.9323 2.00000
75 -13.8843 2.00000
76 -13.8254 2.00000
77 -13.6636 2.00000
78 -13.6027 2.00000
79 -13.4427 2.00000
80 -13.3353 2.00000
81 -12.9976 2.00000
82 -12.8742 2.00000
83 -12.8541 2.00000
84 -12.7570 2.00000
85 -12.6126 2.00000
86 -12.5237 2.00000
87 -12.5115 2.00000
88 -12.4535 2.00000
89 -12.3972 2.00000
90 -12.2367 2.00000
91 -12.1341 2.00000
92 -11.9678 2.00000
93 -11.9401 2.00000
94 -11.6978 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3815.41514 19.02535 -3011.59323 -196.95351 2248.08497 1113.51550
Hartree 5985.65094 9619.72246 6487.35336 -320.29910 1144.35266 202.98421
E(xc) -2773.15346 -2775.25368 -2772.84373 1.00372 5.77935 4.87612
Local -10807.40932-18371.83921-12171.90650 544.27886 -3321.17006 -1237.01572
n-local -1260.70211 -1259.57940 -1258.61134 -8.02673 -0.14783 -5.21918
augment 136.99478 139.29534 140.76533 -0.38465 2.30197 0.25268
Kinetic 11611.59593 11712.99307 11666.25411 -18.38806 -79.97338 -74.63194
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.6208313 -10.8185266 -15.7644626 1.2305241 -0.7723228 4.7616716
in kB -11.6075245 -7.1265828 -10.3846625 0.8105939 -0.5087590 3.1366976
external PRESSURE = -9.7062566 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.562E+02 0.208E+01 0.155E+02 0.605E+02 -.345E+01 -.192E+02 -.433E+01 0.137E+01 0.370E+01 0.402E-03 -.398E-03 -.336E-03
-.710E+02 -.899E+01 -.120E+02 0.766E+02 0.918E+01 0.137E+02 -.561E+01 -.193E+00 -.167E+01 0.377E-03 -.335E-03 0.125E-03
0.452E+02 -.282E+02 -.234E+02 -.495E+02 0.298E+02 0.270E+02 0.432E+01 -.155E+01 -.358E+01 0.117E-03 -.168E-03 0.431E-04
0.752E+02 -.187E+01 0.934E+01 -.808E+02 0.148E+01 -.110E+02 0.560E+01 0.389E+00 0.167E+01 0.163E-04 -.325E-03 -.121E-04
-.520E+02 -.363E+02 0.301E+02 0.567E+02 0.399E+02 -.304E+02 -.469E+01 -.362E+01 0.254E+00 0.346E-03 -.135E-04 -.462E-04
0.479E+02 0.325E+02 -.618E+01 -.526E+02 -.361E+02 0.641E+01 0.468E+01 0.361E+01 -.228E+00 0.380E-03 -.262E-03 0.117E-03
0.657E+02 0.177E+02 0.125E+02 -.698E+02 -.198E+02 -.163E+02 0.417E+01 0.216E+01 0.376E+01 -.591E-04 0.903E-04 -.206E-03
0.654E+02 0.125E+02 -.860E+01 -.710E+02 -.127E+02 0.102E+02 0.557E+01 0.241E+00 -.156E+01 -.802E-04 0.263E-03 -.158E-03
-.622E+02 -.322E+02 -.495E+02 0.662E+02 0.338E+02 0.533E+02 -.402E+01 -.166E+01 -.384E+01 0.137E-03 0.225E-03 0.949E-04
-.710E+02 -.841E+01 -.317E+02 0.767E+02 0.817E+01 0.304E+02 -.576E+01 0.231E+00 0.135E+01 0.284E-03 -.127E-03 -.337E-03
0.116E+02 -.723E+01 0.420E+02 -.108E+02 0.754E+01 -.479E+02 -.762E+00 -.309E+00 0.589E+01 0.414E-04 0.422E-03 -.411E-04
0.483E+02 -.340E+02 0.471E+02 -.522E+02 0.368E+02 -.505E+02 0.385E+01 -.283E+01 0.331E+01 -.498E-04 0.594E-03 0.166E-03
-.168E+01 0.144E+02 -.594E+02 0.120E+01 -.142E+02 0.651E+02 0.471E+00 -.241E+00 -.569E+01 -.314E-05 0.422E-03 -.263E-04
-.373E+02 0.286E+02 -.382E+02 0.413E+02 -.313E+02 0.414E+02 -.399E+01 0.266E+01 -.319E+01 -.627E-04 0.379E-03 0.745E-04
-.403E+02 -.249E+02 -.999E+01 0.450E+02 0.284E+02 0.101E+02 -.472E+01 -.360E+01 -.112E+00 -.522E-03 -.180E-03 -.659E-05
0.555E+02 0.318E+02 0.186E+02 -.603E+02 -.351E+02 -.187E+02 0.486E+01 0.338E+01 0.106E+00 0.157E-03 0.580E-03 -.108E-03
0.412E+02 0.309E+02 0.390E+02 -.444E+02 -.353E+02 -.414E+02 0.322E+01 0.445E+01 0.244E+01 0.359E-03 0.334E-03 0.117E-03
0.476E+02 0.298E+02 0.115E+02 -.535E+02 -.298E+02 -.123E+02 0.589E+01 0.398E-01 0.833E+00 0.906E-03 -.294E-03 -.466E-04
-.454E+02 -.329E+02 -.474E+02 0.482E+02 0.372E+02 0.502E+02 -.281E+01 -.427E+01 -.278E+01 -.316E-03 -.841E-03 -.605E-03
-.678E+02 -.689E+01 -.524E+02 0.735E+02 0.621E+01 0.539E+02 -.577E+01 0.678E+00 -.153E+01 -.571E-03 -.148E-03 -.333E-03
0.615E+01 -.258E+02 -.574E+02 -.786E+01 0.274E+02 0.626E+02 0.172E+01 -.164E+01 -.518E+01 -.361E-04 -.382E-03 -.194E-03
0.734E+02 0.117E+02 0.151E+00 -.791E+02 -.125E+02 0.966E+00 0.573E+01 0.817E+00 -.111E+01 0.526E-04 -.915E-04 -.185E-03
-.337E+02 -.271E+02 0.653E+02 0.352E+02 0.295E+02 -.705E+02 -.152E+01 -.247E+01 0.515E+01 0.177E-03 0.344E-03 -.184E-03
-.411E+02 -.184E+02 0.138E+02 0.469E+02 0.195E+02 -.148E+02 -.576E+01 -.110E+01 0.985E+00 0.155E-03 -.257E-04 -.129E-03
-.409E+02 0.216E+02 0.634E+02 0.432E+02 -.230E+02 -.687E+02 -.233E+01 0.135E+01 0.525E+01 0.294E-03 0.321E-04 -.249E-03
0.243E+02 -.179E+02 -.570E+02 -.267E+02 0.192E+02 0.622E+02 0.242E+01 -.138E+01 -.521E+01 -.172E-03 0.113E-04 -.123E-03
0.229E+02 0.498E+02 0.548E+02 -.229E+02 -.548E+02 -.578E+02 0.359E-01 0.504E+01 0.299E+01 -.398E-03 -.581E-03 -.139E-03
0.380E+02 0.216E+02 0.613E+02 -.415E+02 -.223E+02 -.660E+02 0.353E+01 0.634E+00 0.464E+01 -.487E-03 -.651E-03 -.255E-03
0.150E+00 -.458E+02 -.372E+02 -.275E+00 0.508E+02 0.401E+02 0.119E+00 -.506E+01 -.296E+01 0.247E-03 -.288E-04 0.473E-03
-.278E+02 -.340E+02 -.467E+02 0.311E+02 0.345E+02 0.514E+02 -.334E+01 -.471E+00 -.477E+01 0.186E-03 -.255E-03 0.161E-03
0.380E+02 -.157E+02 -.444E+02 -.401E+02 0.170E+02 0.497E+02 0.208E+01 -.135E+01 -.535E+01 -.477E-03 0.517E-05 0.185E-03
0.438E+02 -.290E+02 -.179E+02 -.487E+02 0.321E+02 0.184E+02 0.484E+01 -.308E+01 -.435E+00 -.153E-03 0.117E-03 0.198E-03
-.145E+02 0.259E+02 0.247E+02 0.167E+02 -.274E+02 -.298E+02 -.222E+01 0.150E+01 0.507E+01 -.533E-04 -.266E-03 -.224E-03
-.398E+02 0.357E+02 0.208E+02 0.447E+02 -.386E+02 -.213E+02 -.495E+01 0.292E+01 0.470E+00 0.309E-04 -.202E-03 -.477E-03
0.563E+02 0.217E+01 0.316E+02 -.619E+02 -.400E+01 -.359E+02 0.557E+01 0.183E+01 0.431E+01 0.254E-03 0.323E-03 0.452E-04
0.914E+01 -.182E+02 0.175E+02 -.121E+02 0.200E+02 -.224E+02 0.291E+01 -.183E+01 0.486E+01 -.171E-03 -.151E-03 -.357E-03
-----------------------------------------------------------------------------------------------
0.865E+01 0.500E+01 0.605E+02 -.464E-12 -.743E-12 -.664E-12 -.871E+01 -.502E+01 -.604E+02 0.316E-01 -.435E-02 -.448E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59764 5.95649 11.86964 -0.009001 0.007151 -0.001295
0.29525 6.65102 12.46610 -0.000133 0.010410 -0.000174
0.38522 7.92532 11.88709 -0.007175 -0.014291 0.001282
12.77598 8.04210 10.85628 -0.008957 -0.019980 0.008470
1.30939 8.86735 12.32333 0.015806 0.010989 0.007796
2.12164 8.44922 13.37097 0.000799 -0.011894 0.003184
2.04522 7.16524 0.45985 0.007336 0.007047 0.001689
1.13520 6.21462 0.01446 -0.002535 -0.006738 0.002525
2.89678 7.13160 1.67611 -0.013759 0.000612 -0.025120
3.01811 9.27641 0.74295 -0.011799 -0.018547 -0.013815
3.65855 9.02021 3.10948 0.003785 -0.000402 -0.011462
4.59417 10.04262 3.25221 -0.001167 -0.005369 -0.008743
4.67974 10.75215 4.45090 0.012784 0.003259 -0.016028
3.82374 10.41389 5.49617 -0.015428 -0.003076 0.026426
2.89226 9.37745 5.36136 -0.010834 -0.006424 0.002982
2.80883 8.67959 4.17143 -0.004228 -0.003757 -0.007389
4.46629 12.20600 7.01621 -0.011385 0.016196 0.008795
5.85455 12.30431 7.04354 -0.008754 -0.021041 -0.006237
6.43643 0.02776 7.61814 -0.000058 0.008779 0.003133
5.62441 1.03163 8.14570 0.021822 0.005255 0.001402
4.23187 0.94307 8.07345 -0.001507 -0.010612 -0.005109
3.65734 13.22694 7.50224 0.012735 -0.017263 -0.003052
7.18231 2.04393 9.84022 0.000400 0.010497 0.006723
7.30085 3.41084 10.41335 0.004852 -0.000033 0.009443
6.34037 4.22637 9.80676 -0.010622 -0.006346 -0.017243
5.65530 3.43409 8.76646 0.014092 0.008024 0.009462
6.13093 5.55422 10.16095 0.025713 0.008218 0.028488
7.00477 6.03190 11.12861 -0.012264 0.002401 0.000359
7.98460 5.22411 11.71090 0.014285 0.009994 0.025640
8.15987 3.88207 11.39859 -0.025159 -0.001192 -0.017884
8.83719 6.07341 12.56618 -0.030411 0.009561 -0.011273
7.19705 7.42194 11.61621 0.001434 0.002642 0.005269
9.26046 8.52529 12.55988 -0.014629 0.008129 -0.009131
10.26500 8.46134 0.06003 0.001422 0.003704 0.002534
11.25884 9.42921 0.08435 0.003593 0.016605 -0.009054
11.22885 10.48145 12.64325 0.009839 0.000640 0.009570
10.19305 10.58847 11.71607 0.012021 0.005329 -0.000986
9.20961 9.60745 11.66748 0.003362 -0.003442 -0.000334
12.58329 11.91712 0.42332 -0.001051 0.001914 0.004983
0.45160 12.04599 0.79980 0.008898 0.001129 -0.009304
0.76953 12.43966 2.10494 0.005707 0.003684 0.001618
13.20853 12.73675 2.99641 0.008193 0.000570 -0.001583
11.87441 12.71207 2.56731 0.009176 0.002049 -0.005735
11.55642 12.28769 1.29393 0.009160 0.004294 -0.002582
12.55555 12.25413 5.28860 0.005429 0.017296 0.005489
12.60877 12.96708 6.56907 0.005338 0.004570 0.000625
0.19383 0.48184 6.50535 0.005251 -0.002066 0.001058
0.67694 0.53537 5.08094 -0.020395 -0.023990 0.020468
0.61642 1.16763 7.64085 -0.007002 -0.001938 0.010760
13.31856 0.96091 8.79017 -0.000476 -0.002586 0.004243
12.15257 0.20019 8.76348 0.001213 0.013261 0.018433
11.78459 12.82461 7.67354 -0.000527 -0.007515 -0.008628
11.45684 0.30525 10.05784 0.001321 0.004372 -0.008038
0.04723 1.48615 10.20586 -0.003540 0.017760 -0.008576
11.92423 1.46525 12.21816 0.002970 0.001573 0.004545
10.57453 1.47870 12.61575 0.011585 -0.006270 -0.001830
10.21083 1.92101 0.41533 0.003414 -0.003760 0.000113
11.18410 2.38331 1.30248 -0.003072 0.000097 -0.003484
12.52882 2.35199 0.92775 0.001400 -0.002270 0.002746
12.90054 1.88406 13.14177 -0.005030 -0.007420 -0.006769
9.79012 3.36767 3.06396 0.000391 -0.000104 -0.006908
8.84092 4.00919 2.26074 0.003393 -0.005244 -0.002022
7.77131 4.68594 2.85143 0.006261 -0.003498 0.004451
7.64178 4.72489 4.23736 -0.007746 -0.004806 0.000196
8.58764 4.06954 5.03840 0.000233 0.003823 -0.007271
9.65139 3.38920 4.45979 0.002181 -0.001033 -0.003787
5.40684 5.34537 5.40116 -0.021414 -0.025374 -0.008161
5.13317 6.48296 6.35032 -0.004129 0.011344 -0.000236
6.24280 7.33689 6.34352 0.007369 -0.008516 -0.014862
7.18426 6.85111 5.31406 0.007696 0.005031 -0.008500
6.39368 8.41317 7.21373 -0.019738 0.003902 0.019804
5.32463 8.61641 8.07393 -0.002569 -0.008206 -0.000512
4.16989 7.83238 8.03024 -0.013079 0.002900 0.015294
4.04075 6.73272 7.18036 0.006040 -0.003118 -0.008714
3.16848 8.45220 8.94202 0.001370 -0.014693 -0.001538
5.12653 9.71154 9.05196 -0.000334 -0.002754 -0.003937
3.06153 10.73489 10.01851 0.021868 -0.009120 0.008113
1.69870 10.88559 9.74328 -0.002269 -0.003468 0.002432
1.02910 12.05223 10.09813 0.003150 0.005411 0.008288
1.73372 13.12956 10.64209 -0.013299 -0.004537 -0.003641
3.06345 12.93717 11.02922 -0.001497 0.002821 0.006943
3.72075 11.74157 10.74412 -0.003646 -0.003839 0.004367
1.49345 3.63193 10.05724 0.007283 0.007557 -0.003418
0.09234 3.05850 10.21181 0.009691 -0.004524 0.001098
12.56833 3.57842 9.22327 0.009318 -0.003029 0.003710
12.96900 4.28295 8.14058 -0.003917 -0.004936 0.001469
0.90648 4.50954 7.86272 0.002418 0.004902 -0.007092
1.86245 4.16927 8.75683 0.006790 -0.004507 0.005160
11.07787 5.83632 7.92788 -0.000850 -0.012714 -0.005200
10.87157 6.95984 7.01289 0.000386 -0.004356 0.013258
11.51805 6.67431 5.80137 0.001471 -0.000582 -0.014892
12.30589 5.43270 5.98915 -0.009006 0.001177 0.001030
11.39513 7.49670 4.68528 -0.013458 0.006329 0.028158
10.63528 8.64024 4.90245 0.000954 0.002700 -0.020247
10.11250 8.97375 6.15389 -0.003885 -0.003824 0.010193
10.18795 8.14070 7.25670 0.009870 0.004773 -0.027221
9.33290 10.21719 6.02794 -0.008063 0.011742 0.005005
10.10004 9.61881 3.92278 0.006101 -0.004758 0.014770
8.61396 11.63943 4.14298 0.010592 0.003781 0.014769
7.82171 11.52161 2.99801 -0.002718 0.005369 0.006783
7.02650 12.59136 2.58982 -0.004704 0.018666 0.004278
7.02930 0.37350 3.34000 0.001624 -0.002897 -0.010339
7.86703 0.50315 4.45294 -0.007395 0.000677 -0.012600
8.66217 12.84752 4.84926 -0.005789 0.008097 -0.000319
5.58193 1.72405 1.94283 -0.004763 0.002006 0.002454
4.39092 2.44695 2.04764 -0.005154 0.011830 0.006097
3.74879 2.85633 0.88234 0.003022 0.002354 -0.002268
4.27684 2.53793 13.09802 -0.007349 0.000480 0.007260
5.46317 1.80877 13.01797 -0.007060 0.004599 -0.005224
6.13606 1.40782 0.70046 -0.003345 0.007635 -0.009054
12.05950 6.84869 10.95250 0.000105 0.002396 0.001540
3.39868 8.44812 1.83428 0.007413 -0.002587 0.002051
6.18848 2.13603 8.83242 0.002078 0.005640 -0.004824
8.39726 7.40995 12.37062 -0.005933 0.001881 0.010287
13.38886 12.94971 4.39436 0.003952 0.001586 0.003662
12.28225 1.04551 10.90349 -0.005875 -0.001812 -0.002921
6.71561 5.60039 4.89187 0.012252 0.016718 -0.001766
3.76918 9.61533 9.48525 0.003381 -0.011166 -0.001077
12.04678 5.00183 7.33324 -0.001265 -0.017896 0.010330
9.30750 10.52586 4.66504 0.008545 -0.002599 0.012871
3.78475 11.03367 6.71934 -0.007272 -0.012048 -0.005861
12.16926 4.83675 12.11720 -0.014269 -0.020103 0.015252
12.53388 8.94692 10.07035 0.002814 0.021060 -0.019778
3.09537 6.20097 2.44154 -0.000090 -0.022275 0.017618
3.32675 10.44934 0.60512 0.006201 0.011134 -0.002014
12.25910 11.42445 12.63712 0.008842 0.004171 -0.005477
7.76298 1.02782 10.18051 -0.009759 -0.007939 0.004820
4.79880 3.81150 7.97844 -0.007495 0.009671 -0.014283
9.75844 5.70961 13.27860 0.028047 -0.006665 0.031028
6.48570 8.39261 11.40393 0.003998 0.008607 0.008444
10.93805 2.75460 2.61598 -0.000267 0.004171 0.006000
11.94440 11.22205 5.04710 -0.006351 -0.016816 -0.007681
1.50763 1.26954 4.57944 0.031309 0.023650 -0.013635
10.34550 13.24834 10.30561 -0.003014 0.013149 -0.012177
2.25694 3.70362 11.02677 0.008685 0.010506 -0.001555
1.23168 1.01242 10.84592 0.000941 -0.010414 0.010240
4.70689 4.39666 5.11277 0.006652 0.006552 -0.002528
8.18062 7.41017 4.87612 -0.012556 -0.008663 -0.003006
2.02908 8.05141 9.15107 -0.004566 -0.013488 0.002921
5.93805 10.55220 9.39286 -0.006427 -0.002516 0.001005
6.20013 1.44248 3.14708 -0.009756 0.019020 -0.001178
10.52494 5.63208 9.00743 0.002951 -0.011980 -0.006239
13.06067 4.87310 5.21347 0.006815 -0.018483 -0.011508
8.77513 10.83498 6.93239 0.009288 -0.008366 -0.014136
10.24266 9.63729 2.71522 0.001263 -0.000844 -0.016903
1.35317 9.87569 11.91620 -0.004232 -0.025649 0.007993
1.03794 5.22824 0.46999 0.000169 0.018948 -0.007448
5.23053 10.31211 2.41171 -0.006688 -0.001581 0.010942
5.38978 11.57191 4.54814 -0.013387 -0.015747 0.005215
2.21501 9.16226 6.18850 -0.001024 -0.002616 -0.007230
2.06636 7.88985 4.05413 0.013153 0.017558 -0.006652
6.49686 11.49817 6.69584 -0.014076 0.004249 0.000811
7.51972 0.08756 7.70792 -0.000105 -0.007766 -0.001637
3.61020 1.72565 8.50256 0.012312 -0.009634 -0.001866
2.58039 13.08261 7.49485 -0.007696 -0.004607 0.000437
5.36867 6.17332 9.69096 0.004683 0.000077 -0.001475
8.93905 3.27325 11.85693 -0.002037 0.006369 0.007715
10.28481 7.65119 0.78106 -0.001442 0.019060 -0.000409
12.03388 9.38434 0.84755 0.012058 0.006158 -0.003118
10.15036 11.43671 11.03569 0.013378 -0.011983 0.002035
8.40660 9.69338 10.93651 0.004132 0.007958 -0.002699
1.24841 11.78785 0.10241 0.004158 0.005140 0.004190
1.81169 12.47330 2.42409 -0.001031 -0.003199 0.003954
11.07684 13.00271 3.25033 0.000823 -0.001082 0.000702
10.51713 12.21686 0.97682 0.002146 0.003270 -0.004998
1.48102 1.82895 7.61083 0.002422 -0.009392 -0.000196
10.92063 12.15790 7.70480 0.005694 0.007875 -0.003783
9.80795 1.10765 11.93801 -0.001477 -0.005714 0.000966
9.16318 1.88098 0.71129 -0.001905 -0.000800 0.003826
13.28729 2.66892 1.64557 -0.001948 -0.002646 -0.004172
0.48757 1.84678 12.88579 -0.001654 -0.003961 -0.000098
8.97207 4.04752 1.18302 0.006012 -0.001114 -0.005177
7.05300 5.22095 2.22856 -0.002615 -0.005230 -0.005456
8.49696 4.11906 6.12585 -0.005423 -0.001830 0.002610
10.40210 2.88625 5.07160 -0.001681 0.006992 -0.004469
7.26776 9.06440 7.22536 -0.007949 -0.011147 -0.006923
3.14501 6.11608 7.16204 -0.000751 0.001706 -0.005615
1.12545 10.08419 9.28419 0.007461 0.008095 0.002327
13.43069 12.07517 9.93794 -0.003434 0.004025 0.002817
3.59106 0.33725 11.54427 -0.008608 -0.004789 -0.001605
4.76072 11.62066 11.03375 0.003094 -0.000378 0.008113
13.23099 3.35581 11.22168 0.009907 0.004043 0.002044
11.51141 3.40886 9.42359 0.002843 0.001535 0.006620
1.17859 4.98560 6.92012 -0.002381 -0.010027 0.002574
2.91560 4.38295 8.57763 -0.010709 -0.000012 -0.000505
11.82913 7.24772 3.71680 0.000955 -0.006112 -0.008156
9.73536 8.38666 8.21749 0.002572 -0.005848 0.003709
7.80312 10.58151 2.44625 -0.006095 0.021100 0.009202
6.37136 12.47621 1.72807 -0.008610 0.011592 -0.002923
7.85049 1.43908 5.00760 -0.005401 -0.003920 -0.011031
9.29398 12.93765 5.73045 -0.001693 0.007757 -0.000225
4.00365 2.69264 3.03772 -0.001407 0.006632 -0.008482
2.82795 3.43655 0.95993 0.003744 0.001094 -0.006376
5.88255 1.53243 12.05029 -0.004555 -0.001041 0.001534
7.07386 0.85899 0.62332 -0.006819 0.008458 0.003560
11.27531 6.59683 10.34164 0.012950 0.001092 0.010993
3.75776 2.86218 12.19848 -0.005002 -0.001465 -0.008492
-----------------------------------------------------------------------------------
total drift: -0.037836 -0.029879 0.042753
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4129357339 eV
energy without entropy= -1428.4618294623 energy(sigma->0) = -1428.42923364
d Force = 0.8236435E-04[ 0.215E-04, 0.143E-03] d Energy = 0.8690773E-04-0.454E-05
d Force =-0.1618589E+00[-0.162E+00,-0.162E+00] d Ewald =-0.1618585E+00-0.405E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.3844719E-03 (-0.9304520E-02)
number of electron 692.0000026 magnetization
augmentation part 29.5255843 magnetization
free energy = -0.142841332312E+04 energy without entropy= -0.142846209698E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1745830E-03 (-0.2152456E-03)
number of electron 692.0000026 magnetization
augmentation part 29.5254651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9199
0.9199
free energy = -0.142841349770E+04 energy without entropy= -0.142846224304E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.9551281E-05 (-0.6092275E-05)
number of electron 692.0000026 magnetization
augmentation part 29.5254651 magnetization
free energy = -0.142841348815E+04 energy without entropy= -0.142846220790E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1011 2 -55.1904 3 -55.2105 4 -57.1242 5 -55.0511
6 -55.2566 7 -55.2714 8 -55.1572 9 -57.1901 10 -57.2161
11 -55.3062 12 -54.3893 13 -54.2731 14 -55.8183 15 -54.3232
16 -54.4425 17 -55.6288 18 -54.2121 19 -54.3074 20 -55.3483
21 -54.3658 22 -54.2022 23 -57.3763 24 -55.4861 25 -55.4819
26 -57.4178 27 -55.3878 28 -55.4933 29 -55.4569 30 -55.3054
31 -57.3509 32 -57.4039 33 -55.2697 34 -54.0753 35 -54.0306
36 -55.3878 37 -53.8315 38 -54.0969 39 -55.5336 40 -54.1004
41 -54.2689 42 -55.2174 43 -54.2298 44 -54.0883 45 -57.2674
46 -55.2923 47 -55.3734 48 -57.2598 49 -55.2395 50 -55.4452
51 -55.2132 52 -55.1605 53 -56.9025 54 -57.4496 55 -55.3308
56 -54.1646 57 -54.2522 58 -55.6574 59 -54.1364 60 -54.2315
61 -55.9419 62 -54.3445 63 -54.5215 64 -55.3630 65 -54.6313
66 -54.4750 67 -57.1752 68 -55.3465 69 -55.3506 70 -57.2413
71 -55.1922 72 -55.2945 73 -55.3362 74 -55.2692 75 -57.2767
76 -57.1331 77 -55.2600 78 -54.1246 79 -54.1788 80 -55.7053
81 -54.0913 82 -54.1406 83 -56.4040 84 -54.9703 85 -54.9729
86 -55.9891 87 -55.1414 88 -54.5790 89 -57.8271 90 -55.5542
91 -55.5592 92 -57.6694 93 -55.3671 94 -55.3939 95 -55.3763
96 -55.3590 97 -57.3067 98 -57.2457 99 -55.3969 100 -54.5001
101 -54.3875 102 -55.8183 103 -54.2705 104 -54.4749 105 -55.4191
106 -53.7461 107 -53.8122 108 -53.6142 109 -53.9442 110 -54.0097
111 -70.2268 112 -70.5722 113 -70.8686 114 -70.8267 115 -70.6509
116 -70.5257 117 -70.5565 118 -70.6548 119 -71.1430 120 -70.7600
121 -77.2216 122 -75.7987 123 -75.7680 124 -75.8928 125 -75.9540
126 -76.8218 127 -76.0527 128 -76.1440 129 -76.0991 130 -76.1132
131 -77.2646 132 -76.0498 133 -75.8957 134 -75.4880 135 -75.7092
136 -77.1625 137 -75.8069 138 -75.9807 139 -75.9666 140 -75.8431
141 -77.0931 142 -76.6573 143 -76.3971 144 -76.0279 145 -75.9402
146 -37.9100 147 -38.0646 148 -37.5748 149 -37.5894 150 -37.7097
151 -37.7186 152 -37.4454 153 -37.4670 154 -37.7106 155 -37.6101
156 -38.3699 157 -38.1743 158 -37.2404 159 -37.3739 160 -36.9104
161 -37.2417 162 -37.2964 163 -37.3816 164 -37.5404 165 -37.4014
166 -38.2454 167 -38.0745 168 -37.2114 169 -37.6811 170 -37.3703
171 -37.3946 172 -37.5845 173 -37.6872 174 -37.9995 175 -37.8321
176 -38.1348 177 -38.2251 178 -37.2276 179 -37.6380 180 -37.3301
181 -37.1599 182 -37.8244 183 -38.0682 184 -38.1452 185 -37.7036
186 -38.2942 187 -38.3279 188 -37.6647 189 -37.7066 190 -37.5594
191 -37.7762 192 -36.8400 193 -37.0029 194 -37.3016 195 -37.5411
196 -39.8036 197 -36.7786
E-fermi : -0.3432 XC(G=0): -7.3922 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6684 2.00000
3 -22.6421 2.00000
4 -22.5905 2.00000
5 -22.5897 2.00000
6 -22.5368 2.00000
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270 -4.2709 2.00000
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286 -3.3608 2.00000
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317 -2.1357 2.00000
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342 -0.8425 2.00235
343 -0.6692 2.04335
344 -0.5949 2.07058
345 -0.5009 1.97424
346 -0.4803 1.90948
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348 0.6311 -0.00000
349 0.8322 -0.00000
350 0.8917 -0.00000
351 1.0713 -0.00000
352 1.2042 -0.00000
353 1.6556 -0.00000
354 1.6754 -0.00000
355 1.8244 -0.00000
356 1.8470 -0.00000
357 1.8935 -0.00000
358 1.9582 -0.00000
359 1.9772 -0.00000
360 2.1607 -0.00000
361 2.2244 -0.00000
362 2.7315 -0.00000
363 2.9655 -0.00000
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365 3.0797 -0.00000
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367 3.2207 -0.00000
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370 3.3606 -0.00000
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373 3.4402 -0.00000
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376 3.6089 -0.00000
377 3.6434 -0.00000
378 3.6640 -0.00000
379 3.7467 -0.00000
380 3.8372 -0.00000
381 3.8722 -0.00000
382 4.0453 -0.00000
383 4.1269 -0.00000
384 4.2294 -0.00000
385 4.4552 -0.00000
386 4.6223 -0.00000
387 4.6558 -0.00000
388 4.6861 -0.00000
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392 4.8180 -0.00000
393 4.8587 -0.00000
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395 4.9319 -0.00000
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397 5.0137 0.00000
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399 5.0628 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.929 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.604 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.572 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.563
total augmentation occupancy for first ion, spin component: 1
9.130 -4.360 -0.450 -0.027 -0.316 -0.105 -0.003 -0.070
-4.360 2.234 0.284 0.050 0.242 0.067 0.002 0.046
-0.450 0.284 1.883 -0.202 0.249 0.203 -0.039 0.035
-0.027 0.050 -0.202 1.399 0.207 -0.040 0.119 0.027
-0.316 0.242 0.249 0.207 1.532 0.035 0.027 0.131
-0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3816.33042 17.95977 -3010.27983 -196.63914 2248.82572 1113.67649
Hartree 5984.89246 9618.73215 6488.34262 -320.29358 1144.71677 203.02229
E(xc) -2773.15620 -2775.25392 -2772.84321 1.00479 5.78138 4.87638
Local -10805.79420-18369.74373-12174.22801 544.01982 -3322.19315 -1237.20219
n-local -1260.71717 -1259.55700 -1258.61734 -8.03299 -0.15230 -5.21342
augment 136.99326 139.28652 140.76290 -0.38575 2.29779 0.25185
Kinetic 11611.78581 11712.77687 11666.32677 -18.41511 -80.10382 -74.65584
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5089151 -10.9818161 -15.7185724 1.2580372 -0.8276137 4.7555565
in kB -11.5338010 -7.2341479 -10.3544328 0.8287178 -0.5451812 3.1326694
external PRESSURE = -9.7074606 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.866E+01 0.497E+01 0.605E+02 -.157E-11 0.206E-12 -.700E-12 -.869E+01 -.500E+01 -.604E+02 -.111E-01 0.750E-02 0.851E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59759 5.95652 11.87001 -0.018303 -0.005667 -0.002342
0.29544 6.65121 12.46638 -0.017291 -0.007711 -0.005876
0.38527 7.92507 11.88735 -0.007141 -0.001042 -0.004417
12.77611 8.04186 10.85662 -0.018324 -0.000095 -0.014247
1.30947 8.86711 12.32347 0.011314 0.006482 0.004052
2.12158 8.44876 13.37086 0.006888 0.006659 0.001489
2.04514 7.16522 0.45962 0.009258 -0.005151 0.007784
1.13515 6.21464 0.01447 0.000658 -0.003174 0.002696
2.89650 7.13162 1.67553 0.000178 -0.023875 0.007532
3.01802 9.27596 0.74274 -0.001694 0.003564 -0.012445
3.65854 9.02011 3.10919 0.002092 0.000527 -0.004153
4.59404 10.04261 3.25235 0.000768 -0.006960 -0.015266
4.67965 10.75207 4.45099 0.004812 -0.005180 -0.015366
3.82357 10.41366 5.49620 -0.010579 0.003879 0.029242
2.89216 9.37745 5.36129 -0.012855 -0.012552 -0.003410
2.80877 8.67964 4.17126 -0.001512 -0.003631 -0.012407
4.46604 12.20572 7.01621 0.002112 0.012776 0.007793
5.85439 12.30395 7.04349 -0.011431 -0.009365 -0.001885
6.43638 0.02763 7.61804 -0.001769 0.000238 -0.000282
5.62473 1.03168 8.14563 0.012094 0.002303 -0.000665
4.23214 0.94291 8.07341 -0.001424 -0.015351 -0.007051
3.65747 13.22654 7.50225 0.001633 -0.002648 0.003384
7.18220 2.04386 9.84021 0.006165 0.006911 0.012552
7.30081 3.41096 10.41350 -0.002217 -0.007120 -0.001049
6.34041 4.22640 9.80657 -0.001257 -0.001370 -0.004379
5.65578 3.43415 8.76660 -0.009241 0.016361 -0.012682
6.13135 5.55427 10.16132 0.007923 0.009641 0.013123
7.00460 6.03195 11.12908 -0.004366 0.012230 0.007168
7.98457 5.22435 11.71145 0.002872 0.005293 0.015034
8.15947 3.88222 11.39851 -0.007122 0.000306 0.000141
8.83660 6.07373 12.56641 0.014283 -0.002676 0.022767
7.19696 7.42236 11.61671 0.001232 -0.005695 0.004624
9.26017 8.52568 12.56005 -0.007892 0.005823 -0.004455
10.26482 8.46171 0.06001 0.007727 0.012162 0.000901
11.25901 9.42944 0.08421 0.002412 0.014449 -0.006028
11.22918 10.48171 12.64329 0.008974 0.002360 0.000990
10.19350 10.58859 11.71591 0.011744 0.002306 0.002716
9.20984 9.60758 11.66750 0.005346 0.004568 -0.004671
12.58343 11.91728 0.42343 0.005841 0.002810 -0.004757
0.45182 12.04617 0.79961 0.006170 0.001781 -0.000478
0.76975 12.43968 2.10487 0.003890 0.003858 0.003262
13.20876 12.73675 2.99637 0.007182 0.001369 -0.002812
11.87462 12.71215 2.56726 0.010347 0.002693 -0.003736
11.55657 12.28799 1.29388 0.011494 0.001599 -0.004011
12.55562 12.25433 5.28853 -0.001602 0.002888 0.004727
12.60890 12.96726 6.56907 -0.001081 -0.000660 0.003778
0.19400 0.48184 6.50550 0.001951 -0.003776 0.001197
0.67681 0.53508 5.08130 0.016705 0.008814 -0.005304
0.61636 1.16752 7.64119 -0.001214 -0.002401 -0.002283
13.31854 0.96089 8.79014 0.003898 0.001745 0.016788
12.15270 0.20035 8.76360 -0.005804 0.003107 0.006342
11.78470 12.82467 7.67357 -0.000988 -0.006291 -0.009110
11.45682 0.30543 10.05759 0.000992 0.006340 -0.005704
0.04740 1.48598 10.20596 -0.011351 0.028933 -0.010284
11.92431 1.46506 12.21806 0.001054 0.003060 0.007785
10.57467 1.47846 12.61575 0.007619 -0.004904 0.001005
10.21090 1.92091 0.41540 0.003263 -0.005557 -0.005509
11.18405 2.38333 1.30247 0.002303 -0.000554 -0.001865
12.52884 2.35191 0.92780 -0.000762 -0.003874 -0.002531
12.90056 1.88389 13.14178 -0.006536 -0.006687 -0.006284
9.79014 3.36773 3.06387 0.004399 -0.003496 -0.007594
8.84097 4.00907 2.26056 0.003681 -0.006119 0.003175
7.77140 4.68573 2.85128 0.001001 -0.000602 0.007122
7.64158 4.72474 4.23725 -0.001263 -0.005417 -0.001661
8.58765 4.06949 5.03827 -0.001888 0.004300 -0.006787
9.65153 3.38916 4.45962 -0.005476 0.004581 -0.000158
5.40654 5.34501 5.40079 -0.007616 -0.000141 -0.000579
5.13298 6.48309 6.35004 -0.002264 0.001578 -0.005109
6.24268 7.33677 6.34330 0.004338 -0.001679 -0.008272
7.18405 6.85097 5.31376 -0.001302 0.006683 0.000684
6.39326 8.41307 7.21395 -0.007824 -0.004048 0.004928
5.32450 8.61613 8.07407 -0.005568 -0.004768 0.003220
4.16980 7.83223 8.03038 -0.011420 -0.003299 0.009675
4.04076 6.73265 7.18013 -0.000599 0.001251 -0.002143
3.16867 8.45192 8.94219 -0.010539 -0.020477 -0.001511
5.12638 9.71132 9.05200 0.000712 -0.002403 -0.001114
3.06180 10.73457 10.01874 0.014246 -0.004090 0.009240
1.69904 10.88545 9.74341 -0.007494 0.006698 0.006118
1.02922 12.05219 10.09835 -0.001673 -0.001458 0.003433
1.73347 13.12963 10.64229 -0.003549 -0.007652 -0.001269
3.06329 12.93722 11.02953 -0.002028 -0.000427 0.003330
3.72061 11.74144 10.74435 0.000599 0.004207 0.008974
1.49376 3.63210 10.05726 0.008448 0.010569 -0.001836
0.09269 3.05888 10.21198 0.005557 -0.013666 0.008843
12.56855 3.57842 9.22358 0.010765 -0.001292 0.002258
12.96918 4.28270 8.14075 -0.008701 -0.001914 -0.005478
0.90645 4.50953 7.86259 0.007661 -0.000279 0.002217
1.86256 4.16936 8.75678 0.001670 -0.004853 0.002608
11.07789 5.83558 7.92768 -0.002052 -0.004705 -0.004942
10.87180 6.95955 7.01304 0.002267 -0.001793 -0.001564
11.51815 6.67406 5.80112 -0.002993 -0.003154 0.005950
12.30579 5.43220 5.98900 0.002464 -0.006896 -0.008386
11.39501 7.49675 4.68552 -0.006617 0.001913 0.009590
10.63528 8.64035 4.90216 -0.002240 0.001931 0.000023
10.11247 8.97391 6.15379 0.000535 -0.007478 0.002162
10.18823 8.14072 7.25629 0.004525 -0.000605 -0.006349
9.33275 10.21743 6.02790 0.006167 -0.004339 -0.006984
10.10010 9.61883 3.92304 0.005425 0.000410 -0.014292
8.61404 11.63954 4.14317 0.008154 0.007955 0.012042
7.82177 11.52187 2.99839 -0.011063 0.013673 0.000304
7.02643 12.59160 2.58990 -0.006530 0.019754 0.002055
7.02906 0.37403 3.33964 0.005120 -0.007503 -0.004451
7.86667 0.50353 4.45263 -0.000678 0.001444 -0.004098
8.66192 12.84778 4.84909 -0.005640 0.015742 0.003946
5.58177 1.72425 1.94256 -0.004486 0.006218 0.014643
4.39100 2.44724 2.04769 -0.012663 0.014281 -0.002419
3.74874 2.85647 0.88236 -0.002639 0.006068 -0.002162
4.27656 2.53795 13.09805 -0.006183 0.000613 0.001828
5.46294 1.80888 13.01795 -0.007009 0.004437 -0.006450
6.13592 1.40815 0.70037 -0.004693 0.006203 -0.010146
12.05943 6.84864 10.95265 0.000355 -0.000672 0.002936
3.39887 8.44787 1.83395 0.004139 -0.003371 0.002658
6.18872 2.13617 8.83233 0.000986 0.003484 -0.007434
8.39690 7.41033 12.37142 -0.006594 -0.005621 0.005223
13.38899 12.94967 4.39439 0.005424 0.004682 0.005691
12.28214 1.04552 10.90332 -0.002028 0.000715 0.001334
6.71539 5.60046 4.89160 0.013134 0.005696 -0.005685
3.76922 9.61499 9.48555 0.002921 -0.012279 -0.002079
12.04663 5.00104 7.33303 -0.001075 -0.014461 0.009001
9.30759 10.52598 4.66511 0.009164 -0.001884 0.009274
3.78473 11.03345 6.71944 -0.011333 -0.017433 -0.009330
12.16864 4.83671 12.11747 -0.002649 -0.002752 0.013354
12.53412 8.94686 10.07023 0.008805 0.002814 -0.001765
3.09503 6.20080 2.44145 -0.005759 -0.001481 -0.002235
3.32690 10.44912 0.60529 -0.000546 -0.003086 -0.004673
12.25954 11.42483 12.63685 0.002745 -0.000203 0.004165
7.76227 1.02728 10.18038 -0.008762 -0.000187 0.006512
4.79906 3.81191 7.97846 0.004528 0.001850 -0.004009
9.75849 5.70938 13.27890 -0.004713 0.009308 0.006751
6.48621 8.39331 11.40442 -0.003647 0.009459 0.004180
10.93814 2.75462 2.61599 -0.002335 0.005332 0.004642
11.94456 11.22201 5.04687 -0.002005 -0.006681 -0.003074
1.50800 1.26968 4.57956 -0.000044 -0.004294 0.005444
10.34530 13.24884 10.30488 -0.007566 0.010028 -0.008252
2.25739 3.70414 11.02675 0.004697 0.007943 -0.005072
1.23125 1.01231 10.84625 0.008053 -0.012403 0.010991
4.70706 4.39639 5.11238 -0.005631 -0.007273 -0.005223
8.18023 7.41016 4.87611 0.000604 -0.003554 -0.009438
2.02928 8.05062 9.15092 -0.000469 -0.006723 0.005632
5.93752 10.55224 9.39302 -0.001297 -0.002025 -0.000899
6.20004 1.44309 3.14704 -0.010452 0.015058 -0.010181
10.52508 5.63142 9.00726 0.000759 -0.012283 -0.002392
13.06085 4.87231 5.21346 -0.004386 -0.008348 -0.003160
8.77517 10.83518 6.93193 -0.003213 0.003627 0.007261
10.24265 9.63725 2.71520 -0.000812 -0.000335 -0.000608
1.35324 9.87524 11.91650 -0.003825 -0.018070 0.004929
1.03775 5.22855 0.46974 -0.000276 0.008549 -0.001856
5.23045 10.31212 2.41193 -0.005615 -0.000872 0.010343
5.38951 11.57155 4.54845 -0.006703 -0.008341 0.005015
2.21489 9.16205 6.18815 -0.003895 -0.003032 -0.003118
2.06640 7.88998 4.05358 0.010879 0.015723 -0.004665
6.49633 11.49779 6.69559 -0.009818 0.001735 0.000525
7.51949 0.08731 7.70794 0.006182 -0.008347 -0.002304
3.61082 1.72559 8.50271 0.008895 -0.009241 -0.002317
2.58028 13.08243 7.49483 -0.000969 -0.003710 0.001261
5.36909 6.17370 9.69126 0.008802 -0.003868 0.000934
8.93870 3.27311 11.85689 -0.005905 0.009927 0.005485
10.28457 7.65183 0.78100 -0.001192 0.012714 0.004830
12.03423 9.38461 0.84729 0.010377 0.004521 -0.002819
10.15111 11.43678 11.03548 0.011826 -0.011969 0.000835
8.40702 9.69370 10.93650 0.001694 0.007896 -0.005090
1.24871 11.78801 0.10250 0.005302 0.004229 0.000981
1.81179 12.47320 2.42435 0.000323 -0.003136 0.002759
11.07702 13.00264 3.25025 -0.000062 -0.000298 0.002230
10.51742 12.21697 0.97665 -0.000730 0.003897 -0.004833
1.48103 1.82852 7.61095 0.006220 -0.005749 0.001612
10.92063 12.15794 7.70450 0.008177 0.010008 -0.002459
9.80799 1.10741 11.93806 -0.000449 -0.005528 0.001610
9.16325 1.88090 0.71134 -0.002465 -0.001181 0.003629
13.28730 2.66884 1.64553 -0.000396 -0.002129 -0.002480
0.48753 1.84659 12.88575 -0.000120 -0.003760 0.000456
8.97229 4.04749 1.18301 0.006074 -0.000902 -0.010277
7.05295 5.22074 2.22855 -0.001831 -0.005523 -0.006440
8.49672 4.11901 6.12575 -0.003868 -0.002335 0.000940
10.40224 2.88642 5.07145 0.000179 0.005324 -0.003209
7.26733 9.06428 7.22546 -0.007208 -0.010379 -0.006061
3.14509 6.11589 7.16154 -0.000573 0.002636 -0.004721
1.12588 10.08429 9.28419 0.003651 0.003174 -0.000026
13.43065 12.07537 9.93811 0.002031 0.001254 0.002675
3.59074 0.33765 11.54441 -0.008386 -0.008881 -0.002340
4.76059 11.62055 11.03397 0.002974 0.000672 0.008815
13.23135 3.35628 11.22208 0.011737 0.000704 -0.003484
11.51165 3.40890 9.42385 0.002191 0.000611 0.007429
1.17855 4.98531 6.92003 -0.002027 -0.007723 -0.001285
2.91561 4.38297 8.57754 -0.007241 0.000976 -0.001444
11.82902 7.24741 3.71697 -0.000801 -0.003834 -0.005393
9.73544 8.38662 8.21740 0.006876 -0.007379 -0.005483
7.80298 10.58206 2.44668 -0.005866 0.012380 0.004535
6.37113 12.47670 1.72810 -0.005521 0.008427 -0.000814
7.85010 1.43970 5.00740 -0.004584 -0.011964 -0.014841
9.29379 12.93794 5.73028 -0.002888 0.009389 -0.000519
4.00346 2.69300 3.03751 -0.000530 0.006675 -0.004558
2.82780 3.43685 0.95967 0.007785 -0.001709 -0.004835
5.88241 1.53237 12.05041 -0.004842 -0.000829 -0.000381
7.07356 0.85935 0.62347 -0.001599 0.005817 0.002028
11.27518 6.59662 10.34161 0.018726 0.003217 0.015167
3.75754 2.86209 12.19829 -0.004196 -0.002237 -0.004255
-----------------------------------------------------------------------------------
total drift: -0.040497 -0.022070 0.035920
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4134881488 eV
energy without entropy= -1428.4622079043 energy(sigma->0) = -1428.42972807
d Force = 0.5503934E-03[ 0.311E-03, 0.790E-03] d Energy = 0.5524149E-03-0.202E-05
d Force = 0.6674743E+00[ 0.667E+00, 0.668E+00] d Ewald = 0.6674736E+00 0.649E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000552 1 .order -0.000550 -0.000790 -0.000311
(g-gl).g = 0.252E-02 g.g = 0.239E-02 gl.gl = 0.292E-02
g(Force) = 0.239E-02 g(Stress)= 0.000E+00 ortho = 0.145E-03
gamma = 0.86155
trial = 0.31432
opt step = 0.51817 (harmonic = 0.51817) maximal distance =0.00132285
next E = -1428.413587 (d E = -0.00065)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.3350333E-04 (-0.3867640E-02)
number of electron 692.0000027 magnetization
augmentation part 29.5250803 magnetization
free energy = -0.142841353120E+04 energy without entropy= -0.142846216728E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.6430427E-04 (-0.8417984E-04)
number of electron 692.0000027 magnetization
augmentation part 29.5250815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0027
1.0027
free energy = -0.142841359551E+04 energy without entropy= -0.142846219348E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 732
total energy-change (2. order) : 0.3629975E-05 (-0.2694396E-05)
number of electron 692.0000027 magnetization
augmentation part 29.5250815 magnetization
free energy = -0.142841359188E+04 energy without entropy= -0.142846217368E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1017 2 -55.1910 3 -55.2112 4 -57.1244 5 -55.0515
6 -55.2571 7 -55.2718 8 -55.1573 9 -57.1903 10 -57.2166
11 -55.3073 12 -54.3900 13 -54.2737 14 -55.8191 15 -54.3238
16 -54.4432 17 -55.6294 18 -54.2127 19 -54.3079 20 -55.3491
21 -54.3666 22 -54.2030 23 -57.3770 24 -55.4866 25 -55.4825
26 -57.4181 27 -55.3884 28 -55.4938 29 -55.4577 30 -55.3060
31 -57.3507 32 -57.4047 33 -55.2695 34 -54.0749 35 -54.0303
36 -55.3870 37 -53.8313 38 -54.0968 39 -55.5329 40 -54.0999
41 -54.2686 42 -55.2173 43 -54.2297 44 -54.0880 45 -57.2676
46 -55.2926 47 -55.3737 48 -57.2595 49 -55.2395 50 -55.4451
51 -55.2132 52 -55.1609 53 -56.9022 54 -57.4503 55 -55.3305
56 -54.1644 57 -54.2519 58 -55.6569 59 -54.1360 60 -54.2313
61 -55.9414 62 -54.3439 63 -54.5211 64 -55.3627 65 -54.6312
66 -54.4747 67 -57.1757 68 -55.3463 69 -55.3506 70 -57.2412
71 -55.1924 72 -55.2945 73 -55.3362 74 -55.2691 75 -57.2769
76 -57.1336 77 -55.2612 78 -54.1256 79 -54.1799 80 -55.7064
81 -54.0926 82 -54.1416 83 -56.4038 84 -54.9707 85 -54.9729
86 -55.9891 87 -55.1411 88 -54.5788 89 -57.8272 90 -55.5546
91 -55.5596 92 -57.6696 93 -55.3671 94 -55.3940 95 -55.3764
96 -55.3593 97 -57.3068 98 -57.2452 99 -55.3964 100 -54.4994
101 -54.3871 102 -55.8174 103 -54.2700 104 -54.4745 105 -55.4183
106 -53.7455 107 -53.8118 108 -53.6139 109 -53.9438 110 -54.0092
111 -70.2276 112 -70.5734 113 -70.8701 114 -70.8275 115 -70.6520
116 -70.5258 117 -70.5563 118 -70.6560 119 -71.1429 120 -70.7601
121 -77.2228 122 -75.7986 123 -75.7667 124 -75.8916 125 -75.9537
126 -76.8204 127 -76.0529 128 -76.1429 129 -76.0963 130 -76.1142
131 -77.2640 132 -76.0493 133 -75.8930 134 -75.4879 135 -75.7089
136 -77.1646 137 -75.8086 138 -75.9808 139 -75.9664 140 -75.8437
141 -77.0924 142 -76.6572 143 -76.3963 144 -76.0290 145 -75.9386
146 -37.9123 147 -38.0672 148 -37.5751 149 -37.5920 150 -37.7113
151 -37.7192 152 -37.4467 153 -37.4677 154 -37.7113 155 -37.6096
156 -38.3688 157 -38.1730 158 -37.2410 159 -37.3732 160 -36.9103
161 -37.2419 162 -37.2968 163 -37.3813 164 -37.5405 165 -37.4018
166 -38.2461 167 -38.0743 168 -37.2109 169 -37.6809 170 -37.3703
171 -37.3946 172 -37.5847 173 -37.6866 174 -37.9990 175 -37.8325
176 -38.1354 177 -38.2247 178 -37.2292 179 -37.6378 180 -37.3303
181 -37.1601 182 -37.8231 183 -38.0687 184 -38.1459 185 -37.7035
186 -38.2926 187 -38.3257 188 -37.6655 189 -37.7052 190 -37.5570
191 -37.7753 192 -36.8404 193 -37.0015 194 -37.3018 195 -37.5421
196 -39.8030 197 -36.7778
E-fermi : -0.3431 XC(G=0): -7.3921 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9501 2.00000
2 -22.6715 2.00000
3 -22.6436 2.00000
4 -22.5899 2.00000
5 -22.5891 2.00000
6 -22.5350 2.00000
7 -22.5347 2.00000
8 -22.5018 2.00000
9 -22.4177 2.00000
10 -22.4016 2.00000
11 -22.3629 2.00000
12 -22.3505 2.00000
13 -22.3116 2.00000
14 -22.2500 2.00000
15 -22.1794 2.00000
16 -22.0553 2.00000
17 -22.0401 2.00000
18 -21.9362 2.00000
19 -21.8791 2.00000
20 -21.8405 2.00000
21 -21.8368 2.00000
22 -21.8202 2.00000
23 -21.7598 2.00000
24 -21.6919 2.00000
25 -21.4447 2.00000
26 -20.2475 2.00000
27 -19.9300 2.00000
28 -19.8596 2.00000
29 -19.8534 2.00000
30 -19.7365 2.00000
31 -19.6985 2.00000
32 -19.6904 2.00000
33 -19.6674 2.00000
34 -19.6245 2.00000
35 -19.3364 2.00000
36 -18.1325 2.00000
37 -18.0729 2.00000
38 -17.9322 2.00000
39 -17.8986 2.00000
40 -17.7106 2.00000
41 -17.2485 2.00000
42 -17.0945 2.00000
43 -17.0785 2.00000
44 -16.9362 2.00000
45 -16.8626 2.00000
46 -16.8055 2.00000
47 -16.7264 2.00000
48 -16.6474 2.00000
49 -16.5507 2.00000
50 -16.3640 2.00000
51 -15.9817 2.00000
52 -15.9141 2.00000
53 -15.8210 2.00000
54 -15.7097 2.00000
55 -15.5795 2.00000
56 -15.3208 2.00000
57 -15.2467 2.00000
58 -15.2235 2.00000
59 -15.0360 2.00000
60 -14.9656 2.00000
61 -14.9481 2.00000
62 -14.7411 2.00000
63 -14.7108 2.00000
64 -14.6809 2.00000
65 -14.3809 2.00000
66 -14.3013 2.00000
67 -14.2533 2.00000
68 -14.1847 2.00000
69 -14.1548 2.00000
70 -14.1330 2.00000
71 -14.0463 2.00000
72 -13.9884 2.00000
73 -13.9452 2.00000
74 -13.9315 2.00000
75 -13.8837 2.00000
76 -13.8247 2.00000
77 -13.6649 2.00000
78 -13.6030 2.00000
79 -13.4443 2.00000
80 -13.3360 2.00000
81 -12.9992 2.00000
82 -12.8760 2.00000
83 -12.8543 2.00000
84 -12.7584 2.00000
85 -12.6136 2.00000
86 -12.5245 2.00000
87 -12.5127 2.00000
88 -12.4541 2.00000
89 -12.3994 2.00000
90 -12.2394 2.00000
91 -12.1346 2.00000
92 -11.9683 2.00000
93 -11.9415 2.00000
94 -11.6982 2.00000
95 -11.6728 2.00000
96 -11.5750 2.00000
97 -11.4246 2.00000
98 -11.4044 2.00000
99 -11.2771 2.00000
100 -11.1788 2.00000
101 -11.1311 2.00000
102 -11.0266 2.00000
103 -11.0015 2.00000
104 -10.9579 2.00000
105 -10.9336 2.00000
106 -10.8558 2.00000
107 -10.7950 2.00000
108 -10.6442 2.00000
109 -10.6108 2.00000
110 -10.5230 2.00000
111 -10.5024 2.00000
112 -10.4841 2.00000
113 -10.3743 2.00000
114 -10.3330 2.00000
115 -10.2902 2.00000
116 -10.2299 2.00000
117 -10.2231 2.00000
118 -10.1588 2.00000
119 -10.1384 2.00000
120 -10.0598 2.00000
121 -10.0107 2.00000
122 -9.9608 2.00000
123 -9.8741 2.00000
124 -9.7531 2.00000
125 -9.6647 2.00000
126 -9.5247 2.00000
127 -9.4227 2.00000
128 -9.3725 2.00000
129 -9.2768 2.00000
130 -9.1708 2.00000
131 -9.1328 2.00000
132 -9.0731 2.00000
133 -9.0510 2.00000
134 -9.0002 2.00000
135 -8.9083 2.00000
136 -8.8156 2.00000
137 -8.7737 2.00000
138 -8.7571 2.00000
139 -8.7392 2.00000
140 -8.6610 2.00000
141 -8.6510 2.00000
142 -8.4228 2.00000
143 -8.3576 2.00000
144 -8.3050 2.00000
145 -8.2381 2.00000
146 -8.1009 2.00000
147 -8.0627 2.00000
148 -8.0420 2.00000
149 -7.9787 2.00000
150 -7.8646 2.00000
151 -7.8247 2.00000
152 -7.8099 2.00000
153 -7.7555 2.00000
154 -7.7451 2.00000
155 -7.6732 2.00000
156 -7.6303 2.00000
157 -7.5872 2.00000
158 -7.5310 2.00000
159 -7.4848 2.00000
160 -7.3844 2.00000
161 -7.3485 2.00000
162 -7.3016 2.00000
163 -7.2568 2.00000
164 -7.1724 2.00000
165 -7.1511 2.00000
166 -7.1115 2.00000
167 -7.0997 2.00000
168 -7.0798 2.00000
169 -7.0756 2.00000
170 -7.0630 2.00000
171 -7.0077 2.00000
172 -6.9844 2.00000
173 -6.9716 2.00000
174 -6.9615 2.00000
175 -6.9214 2.00000
176 -6.8889 2.00000
177 -6.8676 2.00000
178 -6.8440 2.00000
179 -6.8102 2.00000
180 -6.7786 2.00000
181 -6.7678 2.00000
182 -6.7501 2.00000
183 -6.7010 2.00000
184 -6.6929 2.00000
185 -6.6424 2.00000
186 -6.6405 2.00000
187 -6.6135 2.00000
188 -6.5930 2.00000
189 -6.5442 2.00000
190 -6.5268 2.00000
191 -6.4755 2.00000
192 -6.4309 2.00000
193 -6.4121 2.00000
194 -6.3917 2.00000
195 -6.3520 2.00000
196 -6.3327 2.00000
197 -6.3296 2.00000
198 -6.3106 2.00000
199 -6.2900 2.00000
200 -6.2437 2.00000
201 -6.2258 2.00000
202 -6.1813 2.00000
203 -6.1509 2.00000
204 -6.1332 2.00000
205 -6.1031 2.00000
206 -6.0769 2.00000
207 -6.0665 2.00000
208 -6.0511 2.00000
209 -6.0038 2.00000
210 -5.9866 2.00000
211 -5.9593 2.00000
212 -5.9478 2.00000
213 -5.9034 2.00000
214 -5.8961 2.00000
215 -5.8702 2.00000
216 -5.8638 2.00000
217 -5.8450 2.00000
218 -5.8197 2.00000
219 -5.8086 2.00000
220 -5.7768 2.00000
221 -5.7523 2.00000
222 -5.7247 2.00000
223 -5.7063 2.00000
224 -5.6643 2.00000
225 -5.6441 2.00000
226 -5.6329 2.00000
227 -5.5919 2.00000
228 -5.5681 2.00000
229 -5.5280 2.00000
230 -5.5023 2.00000
231 -5.4835 2.00000
232 -5.4691 2.00000
233 -5.4661 2.00000
234 -5.4144 2.00000
235 -5.4056 2.00000
236 -5.3505 2.00000
237 -5.3281 2.00000
238 -5.3065 2.00000
239 -5.2809 2.00000
240 -5.2574 2.00000
241 -5.2336 2.00000
242 -5.2067 2.00000
243 -5.1898 2.00000
244 -5.1585 2.00000
245 -5.1386 2.00000
246 -5.1272 2.00000
247 -5.0695 2.00000
248 -5.0553 2.00000
249 -5.0425 2.00000
250 -5.0279 2.00000
251 -5.0086 2.00000
252 -4.9596 2.00000
253 -4.9276 2.00000
254 -4.9169 2.00000
255 -4.8876 2.00000
256 -4.8648 2.00000
257 -4.8014 2.00000
258 -4.7917 2.00000
259 -4.7707 2.00000
260 -4.7366 2.00000
261 -4.7198 2.00000
262 -4.6806 2.00000
263 -4.6457 2.00000
264 -4.5975 2.00000
265 -4.5798 2.00000
266 -4.5137 2.00000
267 -4.4369 2.00000
268 -4.3507 2.00000
269 -4.2994 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.929 -0.001 -0.003 -0.005 0.006 0.009 0.015
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0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.563
total augmentation occupancy for first ion, spin component: 1
9.126 -4.357 -0.449 -0.028 -0.316 -0.105 -0.003 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3816.92409 17.26883 -3009.42730 -196.43525 2249.30612 1113.78069
Hartree 5984.42787 9618.09771 6488.95300 -320.29556 1144.94190 203.07047
E(xc) -2773.15763 -2775.25363 -2772.84272 1.00555 5.78274 4.87643
Local -10804.78000-18368.40332-12175.70101 543.85939 -3322.84114 -1237.35203
n-local -1260.72594 -1259.54097 -1258.61622 -8.03994 -0.15499 -5.20755
augment 136.99116 139.27973 140.76021 -0.38615 2.29575 0.25155
Kinetic 11611.91265 11712.63337 11666.37465 -18.42698 -80.18698 -74.67364
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4384365 -11.1007396 -15.6818507 1.2810718 -0.8566029 4.7459094
in kB -11.4873740 -7.3124874 -10.3302429 0.8438917 -0.5642776 3.1263145
external PRESSURE = -9.7100348 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.152E+00 -.457E+02 -.372E+02 -.276E+00 0.508E+02 0.401E+02 0.120E+00 -.506E+01 -.295E+01 0.306E-03 -.485E-03 0.680E-03
-.278E+02 -.340E+02 -.466E+02 0.311E+02 0.345E+02 0.514E+02 -.334E+01 -.471E+00 -.477E+01 0.101E-03 -.675E-03 0.345E-03
0.381E+02 -.157E+02 -.444E+02 -.402E+02 0.170E+02 0.498E+02 0.209E+01 -.135E+01 -.535E+01 0.109E-03 -.111E-03 0.271E-03
0.438E+02 -.290E+02 -.179E+02 -.487E+02 0.320E+02 0.184E+02 0.484E+01 -.308E+01 -.432E+00 -.520E-04 0.499E-04 -.189E-03
-.145E+02 0.259E+02 0.247E+02 0.167E+02 -.274E+02 -.298E+02 -.222E+01 0.151E+01 0.507E+01 0.239E-03 -.613E-04 -.407E-03
-.398E+02 0.357E+02 0.208E+02 0.448E+02 -.386E+02 -.213E+02 -.495E+01 0.292E+01 0.468E+00 0.432E-04 -.282E-03 -.408E-03
0.563E+02 0.216E+01 0.316E+02 -.618E+02 -.399E+01 -.359E+02 0.557E+01 0.183E+01 0.431E+01 0.905E-04 0.194E-03 -.205E-03
0.912E+01 -.181E+02 0.175E+02 -.120E+02 0.200E+02 -.224E+02 0.290E+01 -.182E+01 0.486E+01 0.200E-03 -.722E-04 -.452E-03
-----------------------------------------------------------------------------------------------
0.865E+01 0.496E+01 0.605E+02 0.306E-12 -.714E-12 0.458E-12 -.869E+01 -.499E+01 -.604E+02 -.748E-02 0.238E-02 0.110E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59756 5.95653 11.87025 -0.025181 -0.014438 -0.002394
0.29556 6.65134 12.46656 -0.027990 -0.019801 -0.008736
0.38530 7.92491 11.88752 -0.007450 0.008143 -0.009061
12.77620 8.04171 10.85684 -0.024781 0.014210 -0.030386
1.30953 8.86696 12.32357 0.007932 0.003286 0.001368
2.12154 8.44845 13.37079 0.011218 0.018714 0.000138
2.04509 7.16520 0.45946 0.010177 -0.013386 0.011989
1.13512 6.21465 0.01448 0.003078 -0.000404 0.002819
2.89632 7.13164 1.67514 0.009060 -0.041344 0.030081
3.01796 9.27566 0.74261 0.005402 0.018832 -0.011479
3.65853 9.02005 3.10901 0.000931 0.001167 0.000551
4.59396 10.04260 3.25244 0.002106 -0.007872 -0.019540
4.67960 10.75202 4.45106 -0.001391 -0.011314 -0.015063
3.82346 10.41351 5.49621 -0.007808 0.007822 0.030770
2.89209 9.37744 5.36124 -0.014178 -0.016547 -0.007718
2.80873 8.67968 4.17115 0.000191 -0.003418 -0.015459
4.46588 12.20555 7.01620 0.011194 0.010684 0.006853
5.85429 12.30371 7.04346 -0.012896 -0.000848 0.001101
6.43635 0.02755 7.61797 -0.002981 -0.005475 -0.002633
5.62494 1.03172 8.14558 0.005509 0.000615 -0.001933
4.23231 0.94280 8.07338 -0.000029 -0.018499 -0.008460
3.65755 13.22628 7.50225 -0.005608 0.007927 0.008215
7.18213 2.04381 9.84020 0.009468 0.004258 0.016181
7.30079 3.41104 10.41360 -0.007361 -0.011775 -0.008364
6.34044 4.22642 9.80645 0.005012 0.002740 0.004731
5.65609 3.43420 8.76670 -0.025656 0.022445 -0.028164
6.13163 5.55430 10.16157 -0.004006 0.009886 0.002577
7.00450 6.03198 11.12938 0.001202 0.018914 0.012279
7.98455 5.22451 11.71180 -0.004747 0.001622 0.008275
8.15922 3.88232 11.39846 0.004806 0.001859 0.012302
8.83622 6.07394 12.56656 0.044436 -0.010419 0.046415
7.19689 7.42263 11.61703 0.002881 -0.011421 0.005201
9.25999 8.52594 12.56015 -0.003627 0.004495 -0.000476
10.26471 8.46195 0.05999 0.011755 0.017438 -0.000047
11.25913 9.42958 0.08413 0.001698 0.012414 -0.004712
11.22939 10.48189 12.64332 0.009523 0.003626 -0.004483
10.19379 10.58867 11.71580 0.011392 -0.000867 0.005286
9.21000 9.60767 11.66752 0.006331 0.009620 -0.007174
12.58352 11.91739 0.42349 0.010275 0.003328 -0.011712
0.45197 12.04629 0.79949 0.003808 0.002680 0.004617
0.76990 12.43969 2.10482 0.002587 0.004015 0.004055
13.20891 12.73675 2.99635 0.007253 0.001882 -0.002988
11.87475 12.71220 2.56723 0.010913 0.003210 -0.002539
11.55667 12.28819 1.29384 0.012622 -0.000304 -0.004811
12.55566 12.25446 5.28849 -0.006246 -0.007041 0.003632
12.60899 12.96738 6.56906 -0.005112 -0.004358 0.005551
0.19411 0.48184 6.50560 -0.000071 -0.004729 0.001336
0.67672 0.53490 5.08153 0.043227 0.031261 -0.023310
0.61633 1.16746 7.64141 0.002556 -0.002739 -0.011033
13.31852 0.96089 8.79011 0.006754 0.004440 0.024718
12.15278 0.20045 8.76368 -0.010103 -0.003177 -0.001795
11.78477 12.82471 7.67360 -0.001135 -0.005070 -0.009049
11.45681 0.30555 10.05742 0.000520 0.007969 -0.004605
0.04750 1.48587 10.20602 -0.016807 0.036167 -0.011342
11.92436 1.46493 12.21800 -0.000090 0.003982 0.009842
10.57476 1.47831 12.61575 0.004764 -0.004007 0.003036
10.21094 1.92084 0.41545 0.003017 -0.006785 -0.009324
11.18402 2.38335 1.30246 0.005798 -0.000889 -0.000594
12.52885 2.35185 0.92783 -0.002106 -0.004958 -0.006004
12.90057 1.88378 13.14179 -0.007399 -0.006144 -0.005724
9.79016 3.36777 3.06381 0.006975 -0.005677 -0.008038
8.84101 4.00899 2.26044 0.003445 -0.005708 0.006592
7.77145 4.68559 2.85118 -0.002547 0.001267 0.008672
7.64144 4.72464 4.23718 0.002729 -0.005822 -0.003003
8.58766 4.06946 5.03818 -0.003173 0.004448 -0.006408
9.65162 3.38913 4.45951 -0.010429 0.008190 0.002261
5.40634 5.34478 5.40056 0.002831 0.017304 0.004107
5.13286 6.48318 6.34985 -0.001147 -0.004378 -0.008571
6.24260 7.33669 6.34316 0.002739 0.003299 -0.003421
7.18392 6.85087 5.31356 -0.007562 0.007693 0.006539
6.39299 8.41301 7.21409 0.000301 -0.009510 -0.005354
5.32442 8.61596 8.07415 -0.007835 -0.002008 0.006093
4.16974 7.83212 8.03048 -0.010750 -0.007616 0.006422
4.04077 6.73261 7.17997 -0.005107 0.004000 0.002483
3.16878 8.45174 8.94230 -0.018386 -0.025061 -0.001676
5.12628 9.71118 9.05202 0.001501 -0.001803 0.000920
3.06197 10.73437 10.01889 0.008666 -0.001112 0.009324
1.69925 10.88535 9.74349 -0.010922 0.013434 0.008571
1.02930 12.05217 10.09849 -0.005018 -0.006286 0.000156
1.73331 13.12967 10.64241 0.002698 -0.009799 0.001021
3.06319 12.93726 11.02974 -0.002354 -0.002616 0.001054
3.72052 11.74135 10.74449 0.003024 0.009030 0.011964
1.49396 3.63221 10.05728 0.009275 0.012769 -0.001285
0.09291 3.05913 10.21210 0.002681 -0.019913 0.013857
12.56869 3.57843 9.22377 0.011619 -0.000339 0.001405
12.96930 4.28254 8.14086 -0.012096 -0.000001 -0.010143
0.90643 4.50952 7.86251 0.011254 -0.003691 0.008363
1.86264 4.16942 8.75674 -0.001874 -0.004890 0.000783
11.07790 5.83510 7.92756 -0.002593 0.000502 -0.004862
10.87195 6.95936 7.01314 0.004034 0.000175 -0.011494
11.51823 6.67389 5.80096 -0.006036 -0.004717 0.019684
12.30573 5.43188 5.98890 0.010106 -0.012504 -0.014820
11.39494 7.49679 4.68568 -0.002465 -0.000584 -0.001459
10.63528 8.64042 4.90196 -0.004495 0.001882 0.012988
10.11245 8.97401 6.15373 0.003512 -0.009521 -0.003644
10.18841 8.14074 7.25602 0.001204 -0.004750 0.007967
9.33265 10.21758 6.02787 0.016101 -0.015254 -0.016187
10.10014 9.61883 3.92321 0.005645 0.003928 -0.034543
8.61410 11.63961 4.14329 0.006439 0.010575 0.009924
7.82181 11.52203 2.99863 -0.017101 0.021421 -0.002576
7.02639 12.59176 2.58994 -0.007417 0.020070 0.000741
7.02891 0.37438 3.33941 0.008165 -0.010992 0.000463
7.86644 0.50378 4.45243 0.004513 0.001387 0.001624
8.66176 12.84794 4.84897 -0.005495 0.020411 0.006553
5.58167 1.72438 1.94238 -0.004181 0.009424 0.022236
4.39105 2.44743 2.04772 -0.016958 0.015111 -0.007176
3.74870 2.85656 0.88237 -0.006323 0.008487 -0.002176
4.27638 2.53796 13.09806 -0.005460 0.000383 -0.002311
5.46279 1.80896 13.01794 -0.007831 0.004684 -0.007848
6.13583 1.40837 0.70032 -0.005382 0.005783 -0.010745
12.05939 6.84862 10.95275 0.000681 -0.002549 0.004037
3.39900 8.44770 1.83373 0.001972 -0.003899 0.002587
6.18887 2.13626 8.83228 0.000439 0.002164 -0.009195
8.39666 7.41057 12.37194 -0.007648 -0.009946 0.002216
13.38907 12.94965 4.39441 0.006122 0.006335 0.007014
12.28207 1.04553 10.90321 0.000349 0.002411 0.004123
6.71525 5.60051 4.89142 0.013428 -0.001258 -0.008367
3.76924 9.61477 9.48575 0.002882 -0.012991 -0.002215
12.04653 5.00052 7.33289 -0.001222 -0.012684 0.008125
9.30765 10.52606 4.66516 0.009442 -0.001421 0.007354
3.78471 11.03330 6.71950 -0.014383 -0.020993 -0.010457
12.16824 4.83668 12.11765 0.003949 0.008081 0.012480
12.53427 8.94683 10.07014 0.013422 -0.011372 0.011933
3.09481 6.20068 2.44140 -0.010127 0.012983 -0.016360
3.32699 10.44899 0.60539 -0.005535 -0.015069 -0.005910
12.25982 11.42507 12.63667 -0.000524 -0.002298 0.009023
7.76180 1.02694 10.18030 -0.009435 0.003850 0.006950
4.79923 3.81218 7.97848 0.014248 -0.003382 0.004251
9.75851 5.70924 13.27910 -0.027443 0.020040 -0.009985
6.48654 8.39376 11.40474 -0.009331 0.013114 0.001838
10.93821 2.75463 2.61600 -0.003336 0.006058 0.003611
11.94466 11.22199 5.04672 0.001693 0.001173 -0.000160
1.50823 1.26977 4.57963 -0.021328 -0.023461 0.018745
10.34517 13.24916 10.30441 -0.010320 0.008723 -0.007025
2.25768 3.70448 11.02674 0.004087 0.007290 -0.006188
1.23097 1.01224 10.84647 0.012222 -0.013768 0.012238
4.70718 4.39621 5.11213 -0.015189 -0.019391 -0.008457
8.17998 7.41016 4.87610 0.008310 -0.000322 -0.013418
2.02941 8.05010 9.15083 0.001923 -0.003852 0.007011
5.93718 10.55227 9.39312 0.000299 -0.002327 -0.002279
6.19998 1.44348 3.14701 -0.010782 0.013389 -0.014720
10.52517 5.63099 9.00716 -0.000253 -0.013610 -0.000309
13.06097 4.87179 5.21346 -0.010250 -0.003625 0.001274
8.77519 10.83531 6.93164 -0.011652 0.012289 0.021065
10.24264 9.63722 2.71518 -0.002236 0.000120 0.011348
1.35329 9.87495 11.91670 -0.003611 -0.012894 0.002836
1.03762 5.22876 0.46958 -0.000560 0.001510 0.001907
5.23039 10.31213 2.41207 -0.004831 -0.000319 0.009799
5.38934 11.57132 4.54866 -0.002199 -0.003295 0.004902
2.21482 9.16191 6.18792 -0.005939 -0.003340 -0.000268
2.06642 7.89007 4.05322 0.009160 0.014339 -0.003466
6.49598 11.49755 6.69543 -0.006996 0.000056 0.000201
7.51935 0.08715 7.70796 0.010267 -0.008687 -0.002753
3.61122 1.72554 8.50282 0.006772 -0.009009 -0.002685
2.58021 13.08231 7.49482 0.003583 -0.003050 0.001693
5.36937 6.17394 9.69145 0.011687 -0.006667 0.002544
8.93847 3.27302 11.85686 -0.008639 0.012565 0.003901
10.28442 7.65224 0.78096 -0.001099 0.008683 0.008141
12.03446 9.38478 0.84712 0.009264 0.003557 -0.002772
10.15160 11.43682 11.03535 0.010872 -0.011916 -0.000002
8.40729 9.69391 10.93650 0.000104 0.007938 -0.006601
1.24891 11.78811 0.10256 0.006147 0.003654 -0.001275
1.81185 12.47313 2.42451 0.001297 -0.003070 0.002031
11.07714 13.00260 3.25019 -0.000526 0.000216 0.003058
10.51760 12.21704 0.97654 -0.002422 0.004328 -0.004764
1.48104 1.82824 7.61102 0.008610 -0.003327 0.002679
10.92063 12.15798 7.70431 0.009797 0.011477 -0.001590
9.80801 1.10726 11.93809 0.000288 -0.005322 0.002102
9.16330 1.88085 0.71138 -0.002714 -0.001353 0.003468
13.28730 2.66879 1.64550 0.000624 -0.001759 -0.001379
0.48750 1.84647 12.88573 0.000912 -0.003594 0.000794
8.97243 4.04747 1.18301 0.006164 -0.000683 -0.013747
7.05291 5.22061 2.22855 -0.001319 -0.005706 -0.007133
8.49656 4.11899 6.12570 -0.002878 -0.002649 -0.000209
10.40233 2.88654 5.07134 0.001457 0.004268 -0.002448
7.26705 9.06421 7.22552 -0.006826 -0.009933 -0.005601
3.14514 6.11577 7.16122 -0.000578 0.003213 -0.004143
1.12616 10.08436 9.28420 0.001193 -0.000047 -0.001626
13.43063 12.07550 9.93823 0.005634 -0.000497 0.002614
3.59053 0.33791 11.54449 -0.008244 -0.011392 -0.002777
4.76051 11.62049 11.03411 0.002901 0.001304 0.009253
13.23159 3.35659 11.22234 0.012932 -0.001451 -0.007219
11.51181 3.40893 9.42401 0.001963 0.000116 0.007875
1.17852 4.98512 6.91996 -0.001755 -0.006126 -0.004029
2.91561 4.38298 8.57748 -0.004872 0.001742 -0.002103
11.82895 7.24721 3.71708 -0.002123 -0.002247 -0.003282
9.73549 8.38659 8.21734 0.009916 -0.008483 -0.011950
7.80289 10.58242 2.44696 -0.005668 0.006894 0.001579
6.37098 12.47701 1.72812 -0.003409 0.006430 0.000654
7.84984 1.44011 5.00726 -0.004115 -0.017180 -0.017425
9.29367 12.93813 5.73016 -0.003725 0.010420 -0.000834
4.00333 2.69324 3.03738 -0.000069 0.006786 -0.001844
2.82771 3.43705 0.95950 0.010303 -0.003427 -0.003894
5.88231 1.53233 12.05049 -0.004990 -0.000707 -0.001721
7.07336 0.85958 0.62357 0.001654 0.004178 0.001074
11.27509 6.59649 10.34159 0.022648 0.004618 0.017976
3.75740 2.86203 12.19816 -0.003674 -0.002695 -0.001551
-----------------------------------------------------------------------------------
total drift: -0.040678 -0.024069 0.039254
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4135918777 eV
energy without entropy= -1428.4621736750 energy(sigma->0) = -1428.42978581
d Force = 0.1045686E-03[ 0.757E-05, 0.202E-03] d Energy = 0.1037289E-03 0.840E-06
d Force = 0.4320745E+00[ 0.432E+00, 0.432E+00] d Ewald = 0.4320743E+00 0.144E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.3571978E-03 (-0.6700744E-02)
number of electron 692.0000027 magnetization
augmentation part 29.5257477 magnetization
free energy = -0.142841395271E+04 energy without entropy= -0.142846251345E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.1222722E-03 (-0.1498753E-03)
number of electron 692.0000027 magnetization
augmentation part 29.5261658 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9454
0.9454
free energy = -0.142841407498E+04 energy without entropy= -0.142846267361E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.4629568E-05 (-0.3897062E-05)
number of electron 692.0000027 magnetization
augmentation part 29.5261658 magnetization
free energy = -0.142841407035E+04 energy without entropy= -0.142846265478E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1028 2 -55.1908 3 -55.2110 4 -57.1252 5 -55.0511
6 -55.2571 7 -55.2717 8 -55.1569 9 -57.1909 10 -57.2164
11 -55.3066 12 -54.3893 13 -54.2730 14 -55.8195 15 -54.3232
16 -54.4425 17 -55.6300 18 -54.2134 19 -54.3083 20 -55.3493
21 -54.3669 22 -54.2041 23 -57.3772 24 -55.4870 25 -55.4827
26 -57.4190 27 -55.3884 28 -55.4940 29 -55.4576 30 -55.3060
31 -57.3525 32 -57.4042 33 -55.2693 34 -54.0747 35 -54.0303
36 -55.3869 37 -53.8311 38 -54.0966 39 -55.5328 40 -54.0998
41 -54.2683 42 -55.2170 43 -54.2294 44 -54.0878 45 -57.2673
46 -55.2925 47 -55.3733 48 -57.2605 49 -55.2392 50 -55.4452
51 -55.2132 52 -55.1607 53 -56.9018 54 -57.4506 55 -55.3305
56 -54.1643 57 -54.2520 58 -55.6567 59 -54.1360 60 -54.2312
61 -55.9412 62 -54.3436 63 -54.5209 64 -55.3624 65 -54.6311
66 -54.4743 67 -57.1758 68 -55.3469 69 -55.3510 70 -57.2410
71 -55.1925 72 -55.2948 73 -55.3365 74 -55.2694 75 -57.2780
76 -57.1336 77 -55.2613 78 -54.1258 79 -54.1799 80 -55.7064
81 -54.0926 82 -54.1419 83 -56.4046 84 -54.9715 85 -54.9726
86 -55.9890 87 -55.1415 88 -54.5789 89 -57.8269 90 -55.5549
91 -55.5598 92 -57.6705 93 -55.3670 94 -55.3938 95 -55.3764
96 -55.3593 97 -57.3058 98 -57.2464 99 -55.3966 100 -54.4993
101 -54.3873 102 -55.8169 103 -54.2699 104 -54.4744 105 -55.4178
106 -53.7449 107 -53.8114 108 -53.6135 109 -53.9433 110 -54.0085
111 -70.2280 112 -70.5706 113 -70.8685 114 -70.8272 115 -70.6505
116 -70.5257 117 -70.5562 118 -70.6558 119 -71.1421 120 -70.7608
121 -77.2248 122 -75.7999 123 -75.7682 124 -75.8936 125 -75.9541
126 -76.8206 127 -76.0533 128 -76.1447 129 -76.0994 130 -76.1128
131 -77.2645 132 -76.0488 133 -75.8950 134 -75.4871 135 -75.7097
136 -77.1642 137 -75.8091 138 -75.9802 139 -75.9680 140 -75.8437
141 -77.0923 142 -76.6564 143 -76.3978 144 -76.0267 145 -75.9406
146 -37.9156 147 -38.0700 148 -37.5773 149 -37.5929 150 -37.7127
151 -37.7214 152 -37.4479 153 -37.4673 154 -37.7107 155 -37.6098
156 -38.3689 157 -38.1730 158 -37.2408 159 -37.3722 160 -36.9107
161 -37.2416 162 -37.2969 163 -37.3815 164 -37.5394 165 -37.4008
166 -38.2465 167 -38.0753 168 -37.2099 169 -37.6799 170 -37.3700
171 -37.3940 172 -37.5837 173 -37.6857 174 -37.9976 175 -37.8320
176 -38.1355 177 -38.2248 178 -37.2297 179 -37.6379 180 -37.3309
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3818.02216 16.58700 -3007.95330 -196.39714 2249.57770 1113.86397
Hartree 5983.80448 9617.42945 6489.89479 -320.35969 1145.23992 203.15159
E(xc) -2773.17656 -2775.26997 -2772.85728 1.00601 5.78365 4.87641
Local -10803.11093-18366.96786-12178.04100 543.89664 -3323.42267 -1237.49859
n-local -1260.76805 -1259.55376 -1258.66176 -8.04383 -0.13842 -5.21064
augment 136.99496 139.27590 140.76219 -0.38638 2.29447 0.25020
Kinetic 11612.17323 11712.58289 11666.51865 -18.43192 -80.26334 -74.67596
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.2874866 -11.0988108 -15.5201666 1.2837016 -0.9286768 4.7569747
in kB -11.3879374 -7.3112169 -10.2237353 0.8456240 -0.6117554 3.1336036
external PRESSURE = -9.6409632 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.396E+02 -.227E+02 0.226E+01 -.437E+02 0.261E+02 -.480E+01 0.415E+01 -.336E+01 0.254E+01 -.206E-03 -.572E-03 -.326E-03
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0.480E+02 0.325E+02 -.616E+01 -.526E+02 -.361E+02 0.638E+01 0.468E+01 0.361E+01 -.224E+00 0.626E-04 -.293E-03 0.452E-04
0.657E+02 0.177E+02 0.125E+02 -.698E+02 -.198E+02 -.163E+02 0.417E+01 0.216E+01 0.376E+01 -.342E-03 0.593E-03 0.465E-04
0.654E+02 0.125E+02 -.859E+01 -.710E+02 -.127E+02 0.101E+02 0.557E+01 0.240E+00 -.156E+01 -.192E-03 0.165E-03 -.862E-04
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0.115E+02 -.724E+01 0.420E+02 -.108E+02 0.754E+01 -.479E+02 -.765E+00 -.310E+00 0.589E+01 -.196E-03 0.388E-03 -.147E-03
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-----------------------------------------------------------------------------------------------
0.875E+01 0.495E+01 0.605E+02 -.231E-13 -.952E-12 0.437E-12 -.883E+01 -.499E+01 -.604E+02 0.345E-01 0.184E-01 -.358E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59728 5.95641 11.87050 -0.020175 -0.006246 -0.003271
0.29543 6.65130 12.46669 -0.029163 -0.020262 -0.009873
0.38527 7.92480 11.88763 -0.009430 0.009405 -0.010691
12.77606 8.04167 10.85680 -0.014730 0.005576 -0.017741
1.30966 8.86681 12.32369 0.000420 -0.007059 -0.001255
2.12160 8.44828 13.37070 0.013693 0.017154 0.002709
2.04512 7.16505 0.45940 0.009338 -0.013546 0.010063
1.13510 6.21465 0.01451 0.001137 0.003707 -0.001395
2.89620 7.13125 1.67500 0.010082 -0.017587 0.020803
3.01794 9.27551 0.74234 0.008563 0.008181 -0.001943
3.65853 9.01998 3.10880 -0.000517 -0.000847 -0.000853
4.59389 10.04251 3.25236 -0.000353 -0.007576 -0.012346
4.67952 10.75185 4.45098 -0.011821 -0.016066 -0.002981
3.82325 10.41341 5.49653 -0.003076 0.000682 0.006797
2.89187 9.37728 5.36111 -0.008485 -0.012330 -0.009785
2.80869 8.67968 4.17087 0.004564 0.001743 -0.013749
4.46581 12.20544 7.01627 0.007537 0.000078 0.003382
5.85404 12.30343 7.04344 -0.007833 0.006036 0.003982
6.43628 0.02739 7.61787 0.000294 -0.008772 -0.003482
5.62524 1.03176 8.14550 -0.002372 -0.003886 -0.004432
4.23252 0.94250 8.07327 0.002900 -0.010394 -0.004393
3.65759 13.22606 7.50234 -0.012061 0.009981 0.008561
7.18214 2.04380 9.84035 0.002801 0.003818 0.009809
7.30069 3.41101 10.41363 -0.005636 -0.008415 -0.006436
6.34051 4.22647 9.80636 0.007166 0.009837 0.011058
5.65619 3.43447 8.76653 -0.012749 0.012759 -0.017303
6.13190 5.55444 10.16187 -0.008765 0.004939 -0.003814
7.00439 6.03220 11.12985 0.005474 0.016754 0.013727
7.98448 5.22472 11.71230 -0.007719 -0.003013 0.003798
8.15897 3.88246 11.39853 0.007432 0.006099 0.017247
8.83621 6.07408 12.56718 0.023258 -0.006948 0.027897
7.19685 7.42283 11.61746 -0.002804 -0.001305 0.005895
9.25974 8.52629 12.56027 0.001386 0.004534 0.002044
10.26470 8.46240 0.05997 0.009181 0.016656 -0.001447
11.25928 9.42987 0.08398 0.005336 0.010548 0.001130
11.22973 10.48212 12.64331 0.009527 0.005845 -0.008917
10.19424 10.58876 11.71573 0.008420 -0.003056 0.004904
9.21024 9.60786 11.66747 0.005405 0.010878 -0.007914
12.58372 11.91754 0.42346 0.013605 0.004451 -0.013700
0.45217 12.04646 0.79940 0.004073 0.002675 0.008062
0.77009 12.43975 2.10481 0.002737 0.003561 0.002671
13.20916 12.73676 2.99629 0.004849 0.003134 0.002455
11.87502 12.71229 2.56717 0.007544 0.003915 -0.000899
11.55691 12.28841 1.29375 0.009389 -0.001447 -0.005908
12.55565 12.25454 5.28848 -0.003459 -0.008307 0.002096
12.60904 12.96748 6.56911 -0.005303 -0.007009 0.001894
0.19423 0.48180 6.50573 0.000060 -0.003995 -0.000299
0.67704 0.53499 5.08157 0.023382 0.015093 -0.010181
0.61631 1.16736 7.64155 0.004629 -0.002646 -0.010739
13.31857 0.96092 8.79033 0.005741 0.004043 0.018171
12.15277 0.20054 8.76375 -0.006887 -0.005940 -0.009545
11.78485 12.82470 7.67353 0.000804 0.000699 -0.003185
11.45680 0.30576 10.05718 -0.006227 0.007127 -0.000469
0.04746 1.48609 10.20597 -0.014727 0.030217 -0.003139
11.92442 1.46483 12.21802 -0.002003 0.002321 0.005399
10.57491 1.47809 12.61578 -0.001858 -0.004020 0.002488
10.21102 1.92069 0.41542 0.000890 -0.005762 -0.006149
11.18405 2.38336 1.30245 0.006327 -0.002077 -0.000448
12.52885 2.35174 0.92781 -0.002121 -0.004594 -0.006115
12.90052 1.88360 13.14175 -0.002304 -0.003922 -0.002530
9.79025 3.36776 3.06366 0.005253 -0.005295 -0.002223
8.84108 4.00885 2.26036 0.001633 -0.003242 0.002517
7.77149 4.68544 2.85115 -0.004323 0.001476 0.003987
7.64131 4.72447 4.23708 0.004256 -0.002775 -0.003719
8.58764 4.06946 5.03801 -0.003496 0.003093 -0.000251
9.65163 3.38919 4.45941 -0.009751 0.008247 0.001569
5.40614 5.34467 5.40033 0.002462 0.009941 -0.000808
5.13270 6.48324 6.34955 -0.000899 -0.007597 -0.008714
6.24254 7.33663 6.34296 -0.003304 0.005574 0.001328
7.18369 6.85084 5.31339 -0.001352 0.009134 0.004242
6.39267 8.41284 7.21420 0.003926 -0.012751 -0.011461
5.32424 8.61573 8.07432 -0.007648 -0.002345 0.004582
4.16957 7.83193 8.03064 -0.005934 -0.011722 0.000923
4.04073 6.73261 7.17982 -0.007145 0.003763 0.003483
3.16874 8.45129 8.94241 -0.012080 -0.019364 -0.000844
5.12618 9.71100 9.05206 -0.001273 -0.004201 0.002926
3.06226 10.73413 10.01916 -0.002964 0.003794 0.009035
1.69940 10.88537 9.74367 -0.004282 0.010084 0.009014
1.02933 12.05207 10.09866 -0.007389 -0.006187 -0.001022
1.73314 13.12963 10.64257 0.008230 -0.010327 0.003051
3.06305 12.93728 11.02998 -0.004170 -0.005336 -0.001775
3.72044 11.74134 10.74478 0.007053 0.007326 0.012110
1.49428 3.63247 10.05728 0.005630 0.008821 0.001401
0.09320 3.05922 10.21237 0.002757 -0.017919 0.011641
12.56898 3.57842 9.22402 0.007058 0.000459 0.000693
12.96932 4.28235 8.14088 -0.006998 -0.001521 -0.008131
0.90652 4.50948 7.86249 0.005972 -0.005750 0.008388
1.86270 4.16944 8.75671 -0.001546 -0.003820 -0.000502
11.07789 5.83455 7.92736 -0.003057 0.002741 -0.000454
10.87217 6.95914 7.01315 0.001686 0.000771 -0.011191
11.51825 6.67366 5.80097 -0.003424 -0.005969 0.016581
12.30576 5.43139 5.98865 0.005763 -0.010925 -0.006592
11.39482 7.49682 4.68585 0.001703 -0.005207 -0.009100
10.63524 8.64052 4.90187 -0.001306 -0.002976 0.014977
10.11245 8.97403 6.15363 0.003761 -0.009352 -0.003342
10.18863 8.14071 7.25578 0.000379 -0.009458 0.014651
9.33269 10.21761 6.02768 0.010559 -0.008974 -0.001030
10.10024 9.61888 3.92307 0.003719 0.003334 -0.020145
8.61422 11.63979 4.14353 -0.000752 0.013837 0.002979
7.82168 11.52244 2.99889 -0.014450 0.020569 -0.000825
7.02626 12.59214 2.59001 -0.008716 0.014675 -0.004844
7.02881 0.37467 3.33915 0.004483 0.000106 0.006543
7.86621 0.50408 4.45221 0.005371 0.001776 0.002533
8.66152 12.84833 4.84890 -0.000648 0.016727 0.009674
5.58151 1.72462 1.94239 -0.005312 0.012866 0.013623
4.39094 2.44779 2.04768 -0.015878 0.012842 -0.010126
3.74860 2.85675 0.88236 -0.006688 0.008492 -0.005270
4.27612 2.53797 13.09806 -0.006275 0.001378 -0.006880
5.46254 1.80909 13.01785 -0.006336 0.002869 -0.006829
6.13567 1.40868 0.70014 -0.007899 0.005634 -0.002155
12.05934 6.84856 10.95290 -0.001269 -0.003315 0.003300
3.39917 8.44748 1.83351 -0.000021 -0.005035 0.001817
6.18906 2.13638 8.83213 0.000369 0.003669 -0.009206
8.39631 7.41075 12.37257 -0.002066 -0.006018 0.002771
13.38923 12.94968 4.39450 0.005544 0.005233 0.002513
12.28199 1.04556 10.90312 0.002332 0.005489 0.005589
6.71522 5.60055 4.89114 0.004631 -0.005756 -0.005070
3.76929 9.61439 9.48596 -0.000323 -0.010489 -0.000175
12.04640 4.99980 7.33281 -0.003410 -0.005628 0.000179
9.30782 10.52614 4.66528 0.006223 0.004654 -0.000354
3.78454 11.03293 6.71947 -0.011388 -0.009255 0.000791
12.16781 4.83672 12.11798 0.003217 0.004814 0.012678
12.53458 8.94668 10.07017 0.008371 -0.003229 0.003121
3.09446 6.20068 2.44118 -0.006402 -0.005989 -0.001666
3.32705 10.44868 0.60546 -0.004163 -0.003700 -0.009808
12.26014 11.42533 12.63655 -0.002064 -0.003744 0.010550
7.76117 1.02657 10.18027 -0.005073 0.003437 0.011125
4.79957 3.81246 7.97854 -0.000139 0.001858 -0.009285
9.75828 5.70926 13.27923 -0.007065 0.015685 0.006590
6.48683 8.39441 11.40512 -0.005680 0.002298 0.001176
10.93824 2.75470 2.61605 -0.000371 0.003782 -0.000760
11.94480 11.22197 5.04654 0.002058 0.004005 0.001797
1.50830 1.26964 4.57990 -0.003664 -0.008505 0.007920
10.34492 13.24962 10.30379 -0.009149 0.008473 -0.004901
2.25806 3.70495 11.02666 0.004076 0.007091 -0.005818
1.23077 1.01202 10.84684 0.010695 -0.009245 0.009983
4.70716 4.39582 5.11175 -0.008746 -0.008126 -0.003870
8.17977 7.41016 4.87596 0.009587 0.001087 -0.013561
2.02958 8.04947 9.15079 -0.008291 -0.004914 0.010713
5.93679 10.55229 9.39322 0.004996 -0.000126 -0.002957
6.19980 1.44407 3.14684 -0.003125 0.003344 -0.010962
10.52528 5.63036 9.00703 -0.001295 -0.011835 -0.000902
13.06101 4.87116 5.21347 -0.009232 -0.003032 -0.002813
8.77510 10.83558 6.93150 -0.006227 0.005096 0.013820
10.24261 9.63718 2.71527 -0.000780 0.001607 -0.003782
1.35332 9.87448 11.91695 -0.002657 -0.002012 -0.001381
1.03747 5.22901 0.46940 -0.000690 -0.007299 0.006769
5.23028 10.31214 2.41233 0.000141 0.001303 0.002721
5.38911 11.57102 4.54894 0.001814 0.000550 0.003435
2.21467 9.16172 6.18766 -0.009516 -0.005162 0.002535
2.06654 7.89031 4.05277 0.003175 0.008132 -0.003761
6.49551 11.49727 6.69524 -0.004484 -0.001578 0.000168
7.51928 0.08687 7.70795 0.010834 -0.009646 -0.003814
3.61175 1.72540 8.50291 0.004658 -0.009838 -0.003575
2.58016 13.08214 7.49482 0.006435 -0.002167 0.002568
5.36981 6.17417 9.69170 0.010458 -0.006103 0.001738
8.93812 3.27303 11.85686 -0.007475 0.012077 0.004726
10.28423 7.65281 0.78099 -0.000063 0.007156 0.010123
12.03482 9.38501 0.84690 0.006512 0.002801 -0.004095
10.15227 11.43676 11.03519 0.009911 -0.009967 -0.001919
8.40761 9.69422 10.93643 -0.000646 0.008326 -0.007801
1.24920 11.78827 0.10261 0.006250 0.003325 -0.002440
1.81194 12.47302 2.42472 0.003058 -0.002995 0.001352
11.07727 13.00254 3.25015 0.001604 0.000050 0.001946
10.51779 12.21716 0.97637 -0.000300 0.004875 -0.003547
1.48113 1.82788 7.61113 0.010316 -0.001308 0.003012
10.92072 12.15812 7.70408 0.006985 0.009228 -0.000976
9.80805 1.10703 11.93814 0.002368 -0.004786 0.003093
9.16333 1.88078 0.71145 -0.000609 -0.001785 0.002036
13.28730 2.66872 1.64546 0.000861 -0.001970 -0.001575
0.48748 1.84629 12.88571 -0.000043 -0.003636 0.001121
8.97266 4.04745 1.18287 0.005023 -0.000925 -0.010875
7.05285 5.22039 2.22847 0.000078 -0.006363 -0.006331
8.49635 4.11893 6.12562 -0.001763 -0.002747 -0.003279
10.40245 2.88671 5.07120 0.001004 0.004164 -0.001936
7.26666 9.06402 7.22553 -0.004465 -0.007990 -0.004948
3.14519 6.11566 7.16081 -0.001476 0.003338 -0.003419
1.12649 10.08443 9.28419 -0.000782 -0.001614 -0.002243
13.43066 12.07564 9.93839 0.006392 -0.002393 0.002036
3.59021 0.33809 11.54457 -0.006804 -0.011543 -0.001823
4.76044 11.62043 11.03436 0.002797 0.002751 0.010083
13.23199 3.35693 11.22257 0.012862 -0.003081 -0.007217
11.51201 3.40896 9.42428 0.004516 -0.000178 0.007831
1.17847 4.98485 6.91985 -0.000682 -0.005221 -0.005171
2.91557 4.38301 8.57739 -0.001881 0.002486 -0.002761
11.82884 7.24696 3.71718 -0.003926 -0.000318 -0.000103
9.73566 8.38647 8.21715 0.010548 -0.008424 -0.013271
7.80273 10.58290 2.44730 -0.006214 0.003308 -0.000945
6.37077 12.47744 1.72815 -0.001668 0.005074 0.002140
7.84951 1.44041 5.00694 -0.003607 -0.016004 -0.016164
9.29350 12.93845 5.73002 -0.003825 0.012473 0.000765
4.00319 2.69358 3.03720 -0.001053 0.007894 0.001673
2.82770 3.43724 0.95926 0.007800 -0.002066 -0.002716
5.88216 1.53228 12.05056 -0.005256 -0.000536 -0.004357
7.07314 0.85989 0.62369 0.003957 0.003203 -0.000654
11.27521 6.59639 10.34174 0.019233 0.003733 0.015584
3.75720 2.86193 12.19800 -0.003582 -0.003005 0.001175
-----------------------------------------------------------------------------------
total drift: -0.040684 -0.018777 0.035877
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4140703481 eV
energy without entropy= -1428.4626547813 energy(sigma->0) = -1428.43026516
d Force = 0.4715879E-03[ 0.366E-03, 0.577E-03] d Energy = 0.4784704E-03-0.688E-05
d Force = 0.3059114E+00[ 0.306E+00, 0.306E+00] d Ewald = 0.3059115E+00-0.949E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000478 1 .order -0.000472 -0.000577 -0.000366
(g-gl).g = 0.278E-02 g.g = 0.279E-02 gl.gl = 0.239E-02
g(Force) = 0.279E-02 g(Stress)= 0.000E+00 ortho = 0.372E-04
gamma = 1.16443
trial = 0.20329
opt step = 0.55678 (harmonic = 0.55678) maximal distance =0.00184593
next E = -1428.414382 (d E = -0.00079)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.3944991E-04 (-0.2025052E-01)
number of electron 692.0000027 magnetization
augmentation part 29.5270753 magnetization
free energy = -0.142841403553E+04 energy without entropy= -0.142846270083E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.3667013E-03 (-0.4522003E-03)
number of electron 692.0000027 magnetization
augmentation part 29.5277646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9405
0.9405
free energy = -0.142841440223E+04 energy without entropy= -0.142846314329E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.1488590E-04 (-0.1225863E-04)
number of electron 692.0000027 magnetization
augmentation part 29.5275908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4787
0.9963 1.9610
free energy = -0.142841438734E+04 energy without entropy= -0.142846314912E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) :-0.2566667E-06 (-0.5527956E-05)
number of electron 692.0000027 magnetization
augmentation part 29.5275908 magnetization
free energy = -0.142841438760E+04 energy without entropy= -0.142846321579E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1036 2 -55.1895 3 -55.2096 4 -57.1258 5 -55.0492
6 -55.2551 7 -55.2694 8 -55.1547 9 -57.1884 10 -57.2137
11 -55.3028 12 -54.3860 13 -54.2701 14 -55.8175 15 -54.3197
16 -54.4391 17 -55.6296 18 -54.2135 19 -54.3083 20 -55.3493
21 -54.3674 22 -54.2049 23 -57.3772 24 -55.4877 25 -55.4831
26 -57.4193 27 -55.3891 28 -55.4949 29 -55.4582 30 -55.3069
31 -57.3538 32 -57.4034 33 -55.2696 34 -54.0755 35 -54.0309
36 -55.3866 37 -53.8314 38 -54.0968 39 -55.5326 40 -54.0995
41 -54.2680 42 -55.2169 43 -54.2302 44 -54.0887 45 -57.2673
46 -55.2922 47 -55.3723 48 -57.2606 49 -55.2386 50 -55.4451
51 -55.2128 52 -55.1603 53 -56.9010 54 -57.4507 55 -55.3304
56 -54.1647 57 -54.2528 58 -55.6570 59 -54.1365 60 -54.2314
61 -55.9411 62 -54.3437 63 -54.5211 64 -55.3622 65 -54.6314
66 -54.4744 67 -57.1772 68 -55.3475 69 -55.3514 70 -57.2410
71 -55.1927 72 -55.2945 73 -55.3359 74 -55.2693 75 -57.2774
76 -57.1325 77 -55.2601 78 -54.1252 79 -54.1787 80 -55.7046
81 -54.0912 82 -54.1408 83 -56.4053 84 -54.9726 85 -54.9727
86 -55.9891 87 -55.1419 88 -54.5793 89 -57.8270 90 -55.5565
91 -55.5613 92 -57.6722 93 -55.3679 94 -55.3942 95 -55.3772
96 -55.3606 97 -57.3054 98 -57.2482 99 -55.3984 100 -54.5008
101 -54.3889 102 -55.8175 103 -54.2708 104 -54.4750 105 -55.4178
106 -53.7439 107 -53.8104 108 -53.6133 109 -53.9426 110 -54.0083
111 -70.2286 112 -70.5648 113 -70.8669 114 -70.8262 115 -70.6492
116 -70.5254 117 -70.5566 118 -70.6542 119 -71.1410 120 -70.7625
121 -77.2230 122 -75.8005 123 -75.7716 124 -75.8954 125 -75.9545
126 -76.8185 127 -76.0538 128 -76.1482 129 -76.1045 130 -76.1092
131 -77.2650 132 -76.0488 133 -75.8995 134 -75.4859 135 -75.7102
136 -77.1628 137 -75.8081 138 -75.9805 139 -75.9679 140 -75.8441
141 -77.0927 142 -76.6561 143 -76.3992 144 -76.0239 145 -75.9445
146 -37.9202 147 -38.0737 148 -37.5790 149 -37.5931 150 -37.7122
151 -37.7229 152 -37.4494 153 -37.4659 154 -37.7105 155 -37.6099
156 -38.3690 157 -38.1735 158 -37.2429 159 -37.3712 160 -36.9115
161 -37.2410 162 -37.2968 163 -37.3817 164 -37.5389 165 -37.4007
166 -38.2470 167 -38.0765 168 -37.2090 169 -37.6793 170 -37.3706
171 -37.3936 172 -37.5829 173 -37.6848 174 -37.9962 175 -37.8319
176 -38.1362 177 -38.2246 178 -37.2301 179 -37.6370 180 -37.3305
181 -37.1575 182 -37.8245 183 -38.0661 184 -38.1479 185 -37.7062
186 -38.2885 187 -38.3237 188 -37.6672 189 -37.7042 190 -37.5578
191 -37.7742 192 -36.8424 193 -37.0027 194 -37.3028 195 -37.5432
196 -39.8066 197 -36.7758
E-fermi : -0.3439 XC(G=0): -7.3920 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9498 2.00000
2 -22.6695 2.00000
3 -22.6469 2.00000
4 -22.5952 2.00000
5 -22.5918 2.00000
6 -22.5398 2.00000
7 -22.5349 2.00000
8 -22.5029 2.00000
9 -22.4205 2.00000
10 -22.4034 2.00000
11 -22.3619 2.00000
12 -22.3554 2.00000
13 -22.3150 2.00000
14 -22.2496 2.00000
15 -22.1841 2.00000
16 -22.0624 2.00000
17 -22.0451 2.00000
18 -21.9378 2.00000
19 -21.8898 2.00000
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22 -21.8163 2.00000
23 -21.7577 2.00000
24 -21.6995 2.00000
25 -21.4467 2.00000
26 -20.2459 2.00000
27 -19.9291 2.00000
28 -19.8598 2.00000
29 -19.8554 2.00000
30 -19.7362 2.00000
31 -19.6980 2.00000
32 -19.6863 2.00000
33 -19.6666 2.00000
34 -19.6242 2.00000
35 -19.3389 2.00000
36 -18.1327 2.00000
37 -18.0716 2.00000
38 -17.9320 2.00000
39 -17.8987 2.00000
40 -17.7109 2.00000
41 -17.2490 2.00000
42 -17.0946 2.00000
43 -17.0785 2.00000
44 -16.9374 2.00000
45 -16.8615 2.00000
46 -16.8043 2.00000
47 -16.7253 2.00000
48 -16.6477 2.00000
49 -16.5510 2.00000
50 -16.3634 2.00000
51 -15.9836 2.00000
52 -15.9152 2.00000
53 -15.8221 2.00000
54 -15.7104 2.00000
55 -15.5774 2.00000
56 -15.3216 2.00000
57 -15.2445 2.00000
58 -15.2219 2.00000
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60 -14.9668 2.00000
61 -14.9488 2.00000
62 -14.7421 2.00000
63 -14.7120 2.00000
64 -14.6813 2.00000
65 -14.3808 2.00000
66 -14.3006 2.00000
67 -14.2526 2.00000
68 -14.1822 2.00000
69 -14.1542 2.00000
70 -14.1328 2.00000
71 -14.0453 2.00000
72 -13.9882 2.00000
73 -13.9446 2.00000
74 -13.9301 2.00000
75 -13.8831 2.00000
76 -13.8239 2.00000
77 -13.6652 2.00000
78 -13.6033 2.00000
79 -13.4449 2.00000
80 -13.3362 2.00000
81 -12.9999 2.00000
82 -12.8761 2.00000
83 -12.8533 2.00000
84 -12.7593 2.00000
85 -12.6135 2.00000
86 -12.5256 2.00000
87 -12.5130 2.00000
88 -12.4558 2.00000
89 -12.3992 2.00000
90 -12.2397 2.00000
91 -12.1350 2.00000
92 -11.9682 2.00000
93 -11.9405 2.00000
94 -11.6955 2.00000
95 -11.6723 2.00000
96 -11.5749 2.00000
97 -11.4252 2.00000
98 -11.4043 2.00000
99 -11.2781 2.00000
100 -11.1788 2.00000
101 -11.1316 2.00000
102 -11.0261 2.00000
103 -11.0015 2.00000
104 -10.9569 2.00000
105 -10.9326 2.00000
106 -10.8558 2.00000
107 -10.7951 2.00000
108 -10.6455 2.00000
109 -10.6113 2.00000
110 -10.5228 2.00000
111 -10.5024 2.00000
112 -10.4842 2.00000
113 -10.3735 2.00000
114 -10.3327 2.00000
115 -10.2892 2.00000
116 -10.2295 2.00000
117 -10.2231 2.00000
118 -10.1594 2.00000
119 -10.1389 2.00000
120 -10.0623 2.00000
121 -10.0108 2.00000
122 -9.9611 2.00000
123 -9.8745 2.00000
124 -9.7533 2.00000
125 -9.6651 2.00000
126 -9.5249 2.00000
127 -9.4230 2.00000
128 -9.3728 2.00000
129 -9.2772 2.00000
130 -9.1709 2.00000
131 -9.1318 2.00000
132 -9.0733 2.00000
133 -9.0509 2.00000
134 -8.9999 2.00000
135 -8.9098 2.00000
136 -8.8162 2.00000
137 -8.7743 2.00000
138 -8.7578 2.00000
139 -8.7391 2.00000
140 -8.6616 2.00000
141 -8.6512 2.00000
142 -8.4222 2.00000
143 -8.3574 2.00000
144 -8.3040 2.00000
145 -8.2377 2.00000
146 -8.1012 2.00000
147 -8.0631 2.00000
148 -8.0426 2.00000
149 -7.9793 2.00000
150 -7.8653 2.00000
151 -7.8246 2.00000
152 -7.8100 2.00000
153 -7.7557 2.00000
154 -7.7455 2.00000
155 -7.6734 2.00000
156 -7.6302 2.00000
157 -7.5872 2.00000
158 -7.5314 2.00000
159 -7.4855 2.00000
160 -7.3845 2.00000
161 -7.3483 2.00000
162 -7.3019 2.00000
163 -7.2573 2.00000
164 -7.1729 2.00000
165 -7.1514 2.00000
166 -7.1122 2.00000
167 -7.0993 2.00000
168 -7.0776 2.00000
169 -7.0751 2.00000
170 -7.0612 2.00000
171 -7.0077 2.00000
172 -6.9851 2.00000
173 -6.9725 2.00000
174 -6.9615 2.00000
175 -6.9206 2.00000
176 -6.8888 2.00000
177 -6.8682 2.00000
178 -6.8454 2.00000
179 -6.8106 2.00000
180 -6.7796 2.00000
181 -6.7679 2.00000
182 -6.7509 2.00000
183 -6.7019 2.00000
184 -6.6937 2.00000
185 -6.6430 2.00000
186 -6.6408 2.00000
187 -6.6138 2.00000
188 -6.5934 2.00000
189 -6.5443 2.00000
190 -6.5276 2.00000
191 -6.4757 2.00000
192 -6.4317 2.00000
193 -6.4126 2.00000
194 -6.3924 2.00000
195 -6.3526 2.00000
196 -6.3334 2.00000
197 -6.3301 2.00000
198 -6.3109 2.00000
199 -6.2900 2.00000
200 -6.2445 2.00000
201 -6.2256 2.00000
202 -6.1817 2.00000
203 -6.1509 2.00000
204 -6.1341 2.00000
205 -6.1034 2.00000
206 -6.0768 2.00000
207 -6.0662 2.00000
208 -6.0521 2.00000
209 -6.0042 2.00000
210 -5.9863 2.00000
211 -5.9602 2.00000
212 -5.9489 2.00000
213 -5.9045 2.00000
214 -5.8977 2.00000
215 -5.8703 2.00000
216 -5.8641 2.00000
217 -5.8456 2.00000
218 -5.8205 2.00000
219 -5.8087 2.00000
220 -5.7785 2.00000
221 -5.7537 2.00000
222 -5.7258 2.00000
223 -5.7074 2.00000
224 -5.6651 2.00000
225 -5.6449 2.00000
226 -5.6340 2.00000
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228 -5.5694 2.00000
229 -5.5289 2.00000
230 -5.5044 2.00000
231 -5.4849 2.00000
232 -5.4707 2.00000
233 -5.4679 2.00000
234 -5.4152 2.00000
235 -5.4065 2.00000
236 -5.3517 2.00000
237 -5.3303 2.00000
238 -5.3071 2.00000
239 -5.2812 2.00000
240 -5.2593 2.00000
241 -5.2364 2.00000
242 -5.2072 2.00000
243 -5.1906 2.00000
244 -5.1595 2.00000
245 -5.1396 2.00000
246 -5.1277 2.00000
247 -5.0700 2.00000
248 -5.0555 2.00000
249 -5.0438 2.00000
250 -5.0279 2.00000
251 -5.0086 2.00000
252 -4.9606 2.00000
253 -4.9278 2.00000
254 -4.9172 2.00000
255 -4.8879 2.00000
256 -4.8657 2.00000
257 -4.8021 2.00000
258 -4.7925 2.00000
259 -4.7708 2.00000
260 -4.7371 2.00000
261 -4.7210 2.00000
262 -4.6812 2.00000
263 -4.6461 2.00000
264 -4.5983 2.00000
265 -4.5804 2.00000
266 -4.5145 2.00000
267 -4.4374 2.00000
268 -4.3507 2.00000
269 -4.2987 2.00000
270 -4.2711 2.00000
271 -4.2466 2.00000
272 -4.1021 2.00000
273 -4.0991 2.00000
274 -4.0665 2.00000
275 -4.0364 2.00000
276 -3.9463 2.00000
277 -3.9456 2.00000
278 -3.8211 2.00000
279 -3.7645 2.00000
280 -3.6595 2.00000
281 -3.5591 2.00000
282 -3.5201 2.00000
283 -3.4075 2.00000
284 -3.3980 2.00000
285 -3.3765 2.00000
286 -3.3605 2.00000
287 -3.2268 2.00000
288 -3.0894 2.00000
289 -3.0172 2.00000
290 -2.9416 2.00000
291 -2.8911 2.00000
292 -2.8594 2.00000
293 -2.8306 2.00000
294 -2.8224 2.00000
295 -2.8027 2.00000
296 -2.7686 2.00000
297 -2.7351 2.00000
298 -2.7076 2.00000
299 -2.6948 2.00000
300 -2.6332 2.00000
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302 -2.5788 2.00000
303 -2.5514 2.00000
304 -2.5135 2.00000
305 -2.4657 2.00000
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307 -2.4255 2.00000
308 -2.3439 2.00000
309 -2.3290 2.00000
310 -2.3258 2.00000
311 -2.3058 2.00000
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313 -2.2532 2.00000
314 -2.2393 2.00000
315 -2.1884 2.00000
316 -2.1718 2.00000
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338 -1.3611 2.00000
339 -1.3375 2.00000
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341 -1.1584 2.00000
342 -0.8417 2.00243
343 -0.6689 2.04382
344 -0.5958 2.07056
345 -0.5015 1.97389
346 -0.4809 1.90930
347 0.5296 -0.00000
348 0.6297 -0.00000
349 0.8318 -0.00000
350 0.8918 -0.00000
351 1.0719 -0.00000
352 1.2035 -0.00000
353 1.6545 -0.00000
354 1.6745 -0.00000
355 1.8240 -0.00000
356 1.8464 -0.00000
357 1.8936 -0.00000
358 1.9584 -0.00000
359 1.9775 -0.00000
360 2.1611 -0.00000
361 2.2256 -0.00000
362 2.7316 -0.00000
363 2.9656 -0.00000
364 3.0675 -0.00000
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366 3.1282 -0.00000
367 3.2202 -0.00000
368 3.2487 -0.00000
369 3.2753 -0.00000
370 3.3608 -0.00000
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375 3.6048 -0.00000
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379 3.7476 -0.00000
380 3.8374 -0.00000
381 3.8728 -0.00000
382 4.0453 -0.00000
383 4.1257 -0.00000
384 4.2299 -0.00000
385 4.4545 -0.00000
386 4.6220 -0.00000
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391 4.7839 -0.00000
392 4.8175 -0.00000
393 4.8592 -0.00000
394 4.8808 -0.00000
395 4.9317 -0.00000
396 4.9982 0.00000
397 5.0142 0.00000
398 5.0418 0.00000
399 5.0634 0.00000
400 5.0867 0.00000
401 5.1073 0.00000
402 5.1548 0.00000
403 5.1672 0.00000
404 5.1975 0.00000
405 5.2820 0.00000
406 5.3108 0.00000
407 5.4409 0.00000
408 5.4868 0.00000
409 5.5354 0.00000
410 5.5965 0.00000
411 5.6738 0.00000
412 5.7389 0.00000
413 5.7744 0.00000
414 5.8707 0.00000
415 5.9508 0.00000
416 6.0184 0.00000
417 6.0568 0.00000
418 6.1615 0.00000
419 6.2168 0.00000
420 6.2466 0.00000
421 6.2880 0.00000
422 6.3462 0.00000
423 6.4010 0.00000
424 6.4325 0.00000
425 6.4502 0.00000
426 6.5012 0.00000
427 6.5860 0.00000
428 6.6377 0.00000
429 6.6645 0.00000
430 6.7441 0.00000
431 6.7760 0.00000
432 6.7950 0.00000
433 6.8086 0.00000
434 6.8536 0.00000
435 6.8627 0.00000
436 6.9243 0.00000
437 6.9594 0.00000
438 6.9901 0.00000
439 7.0073 0.00000
440 7.0640 0.00000
441 7.0749 0.00000
442 7.1076 0.00000
443 7.1504 0.00000
444 7.2096 0.00000
445 7.2165 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.450 -0.028 -0.317 -0.105 -0.003 -0.071
-4.358 2.232 0.285 0.050 0.243 0.067 0.002 0.046
-0.450 0.285 1.882 -0.202 0.249 0.203 -0.039 0.035
-0.028 0.050 -0.202 1.399 0.206 -0.040 0.119 0.027
-0.317 0.243 0.249 0.206 1.531 0.035 0.027 0.131
-0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.071 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3819.93063 15.40084 -3005.38914 -196.32997 2250.04970 1114.00754
Hartree 5982.69089 9616.22735 6491.42110 -320.45605 1145.71635 203.24609
E(xc) -2773.21391 -2775.30314 -2772.88726 1.00668 5.78450 4.87651
Local -10800.20814-18364.45166-12182.00187 543.94982 -3324.39383 -1237.69392
n-local -1260.82858 -1259.57980 -1258.73991 -8.04468 -0.11361 -5.21207
augment 136.99923 139.26496 140.76322 -0.38719 2.29136 0.24775
Kinetic 11612.58245 11712.42287 11666.73300 -18.44151 -80.40329 -74.66965
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.0911467 -11.2010269 -15.2832993 1.2971079 -1.0688205 4.8022489
in kB -11.2586008 -7.3785506 -10.0677016 0.8544553 -0.7040735 3.1634275
external PRESSURE = -9.5682843 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.902E+01 0.502E+01 0.605E+02 -.355E-13 -.143E-11 -.441E-12 -.903E+01 -.501E+01 -.605E+02 -.224E-01 -.356E-01 0.116E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59678 5.95620 11.87095 -0.009524 0.009373 -0.004799
0.29519 6.65122 12.46691 -0.030691 -0.021248 -0.012015
0.38520 7.92462 11.88782 -0.011572 0.012265 -0.013246
12.77582 8.04160 10.85673 0.003568 -0.011509 0.006254
1.30990 8.86655 12.32391 -0.014272 -0.025462 -0.007096
2.12171 8.44799 13.37055 0.015994 0.013673 0.006122
2.04519 7.16479 0.45929 0.007177 -0.013038 0.006035
1.13509 6.21467 0.01457 -0.002835 0.011451 -0.009791
2.89598 7.13058 1.67474 0.011983 0.028565 0.001153
3.01791 9.27523 0.74187 0.013307 -0.012146 0.015706
3.65853 9.01986 3.10844 -0.002455 -0.004110 -0.002974
4.59376 10.04237 3.25221 -0.006146 -0.007736 0.000991
4.67939 10.75156 4.45085 -0.031213 -0.024680 0.019039
3.82289 10.41324 5.49709 0.005820 -0.012133 -0.037513
2.89149 9.37699 5.36088 0.002015 -0.005661 -0.013917
2.80861 8.67969 4.17038 0.012701 0.010986 -0.009127
4.46567 12.20527 7.01638 -0.000199 -0.019296 -0.003725
5.85361 12.30293 7.04339 0.003230 0.019697 0.009013
6.43616 0.02713 7.61769 0.005942 -0.015131 -0.005383
5.62575 1.03184 8.14537 -0.016916 -0.010954 -0.008413
4.23287 0.94196 8.07307 0.008426 0.004451 0.004039
3.65766 13.22568 7.50249 -0.024021 0.013840 0.008301
7.18216 2.04377 9.84060 -0.008975 0.002663 -0.002297
7.30052 3.41096 10.41368 -0.001623 -0.001863 -0.002179
6.34065 4.22656 9.80619 0.010748 0.023157 0.022212
5.65638 3.43494 8.76624 0.012521 -0.005724 0.003872
6.13239 5.55468 10.16241 -0.015940 -0.004435 -0.014837
7.00419 6.03258 11.13067 0.012392 0.013250 0.016002
7.98435 5.22507 11.71316 -0.013027 -0.012284 -0.004372
8.15853 3.88269 11.39864 0.011445 0.014541 0.024246
8.83620 6.07433 12.56827 -0.018461 0.002093 -0.008356
7.19677 7.42318 11.61820 -0.015111 0.018145 0.004581
9.25931 8.52689 12.56048 0.010693 0.000575 0.007008
10.26467 8.46319 0.05994 0.005443 0.014465 -0.003789
11.25954 9.43038 0.08373 0.011124 0.003936 0.012756
11.23032 10.48253 12.64330 0.007502 0.009614 -0.016882
10.19502 10.58891 11.71561 0.002079 -0.007632 0.003718
9.21065 9.60820 11.66739 0.004154 0.014231 -0.009732
12.58407 11.91782 0.42339 0.018884 0.005346 -0.017856
0.45253 12.04675 0.79924 0.005270 0.002842 0.015130
0.77043 12.43984 2.10479 0.003778 0.001973 -0.000621
13.20958 12.73679 2.99620 0.000291 0.005377 0.013219
11.87548 12.71245 2.56706 0.000616 0.004197 0.001599
11.55733 12.28881 1.29360 0.002071 -0.004703 -0.005567
12.55564 12.25468 5.28846 0.000770 -0.010884 -0.000125
12.60913 12.96765 6.56920 -0.005211 -0.012296 -0.005692
0.19445 0.48172 6.50596 -0.000145 -0.002694 -0.003803
0.67760 0.53514 5.08165 -0.013840 -0.016998 0.015342
0.61629 1.16718 7.64181 0.007387 -0.001832 -0.009444
13.31865 0.96098 8.79071 0.003915 0.003106 0.006034
12.15277 0.20070 8.76388 -0.001331 -0.010822 -0.023751
11.78497 12.82470 7.67342 0.004576 0.010734 0.007660
11.45678 0.30613 10.05677 -0.018379 0.005338 0.006846
0.04739 1.48648 10.20590 -0.009989 0.019394 0.011788
11.92452 1.46465 12.21805 -0.005261 -0.000814 -0.003861
10.57517 1.47771 12.61583 -0.014721 -0.003518 0.001522
10.21115 1.92044 0.41536 -0.002252 -0.003409 -0.001401
11.18409 2.38338 1.30242 0.006538 -0.003715 0.000600
12.52884 2.35154 0.92777 -0.001075 -0.003749 -0.006740
12.90042 1.88328 13.14167 0.007817 0.001151 0.004351
9.79039 3.36775 3.06341 0.002479 -0.004471 0.008426
8.84120 4.00860 2.26023 -0.002553 0.002063 -0.004950
7.77156 4.68518 2.85110 -0.007047 0.002094 -0.005285
7.64109 4.72417 4.23689 0.006116 0.002526 -0.004043
8.58760 4.06947 5.03773 -0.004020 0.000873 0.011319
9.65163 3.38927 4.45923 -0.008348 0.008027 0.000304
5.40579 5.34449 5.39993 0.000242 -0.002564 -0.008718
5.13243 6.48334 6.34904 -0.000755 -0.013276 -0.007779
6.24243 7.33652 6.34261 -0.013052 0.008720 0.010408
7.18328 6.85077 5.31311 0.009871 0.011459 0.000321
6.39213 8.41255 7.21440 0.010766 -0.017681 -0.021788
5.32394 8.61534 8.07460 -0.006430 -0.002603 0.001460
4.16927 7.83159 8.03094 0.002831 -0.019089 -0.010915
4.04065 6.73259 7.17955 -0.009718 0.003298 0.005419
3.16866 8.45049 8.94261 0.001153 -0.007069 0.000609
5.12601 9.71069 9.05213 -0.006599 -0.007632 0.006609
3.06275 10.73370 10.01963 -0.025132 0.012054 0.007045
1.69965 10.88541 9.74398 0.007938 0.003462 0.008607
1.02940 12.05191 10.09895 -0.011962 -0.005163 -0.003472
1.73286 13.12955 10.64284 0.018043 -0.011749 0.006173
3.06280 12.93730 11.03041 -0.008265 -0.009312 -0.006449
3.72031 11.74132 10.74527 0.014254 0.004730 0.012127
1.49484 3.63291 10.05729 0.000451 0.002274 0.004422
0.09370 3.05938 10.21283 0.002546 -0.013995 0.007425
12.56946 3.57842 9.22444 -0.000399 0.001444 -0.000504
12.96935 4.28202 8.14093 0.001869 -0.004252 -0.004255
0.90668 4.50940 7.86247 -0.003676 -0.008917 0.008439
1.86282 4.16948 8.75666 0.000347 -0.002552 -0.002319
11.07787 5.83359 7.92702 -0.003380 0.005447 0.007012
10.87254 6.95876 7.01316 -0.002921 0.002773 -0.009550
11.51829 6.67325 5.80098 0.001391 -0.008297 0.012789
12.30581 5.43053 5.98820 -0.003373 -0.005633 0.009653
11.39463 7.49688 4.68614 0.009345 -0.013557 -0.021994
10.63516 8.64069 4.90170 0.004213 -0.011271 0.018105
10.11247 8.97408 6.15344 0.004569 -0.009687 -0.002933
10.18901 8.14067 7.25537 -0.000671 -0.018454 0.025633
9.33277 10.21766 6.02734 -0.001597 0.003802 0.029489
10.10041 9.61897 3.92283 -0.000552 0.002288 0.008885
8.61444 11.64011 4.14395 -0.012625 0.019191 -0.007213
7.82147 11.52314 2.99934 -0.009462 0.018787 0.002983
7.02604 12.59279 2.59012 -0.011973 0.003638 -0.014646
7.02864 0.37518 3.33869 -0.002030 0.019654 0.017729
7.86582 0.50460 4.45183 0.005660 0.001533 0.002909
8.66110 12.84901 4.84878 0.007633 0.009998 0.014286
5.58123 1.72504 1.94242 -0.008157 0.018571 -0.003601
4.39075 2.44843 2.04763 -0.012671 0.006677 -0.013369
3.74842 2.85708 0.88235 -0.007632 0.008280 -0.012384
4.27566 2.53800 13.09805 -0.006516 0.003776 -0.013992
5.46210 1.80932 13.01770 -0.003899 0.001131 -0.005026
6.13540 1.40922 0.69985 -0.013400 0.005120 0.014501
12.05926 6.84847 10.95317 -0.005014 -0.003640 0.001031
3.39946 8.44708 1.83312 -0.005442 -0.007067 0.000066
6.18937 2.13659 8.83187 -0.000953 0.007256 -0.008655
8.39570 7.41108 12.37366 0.010613 0.000446 0.003288
13.38950 12.94973 4.39466 0.004476 0.004162 -0.005906
12.28186 1.04561 10.90297 0.005160 0.011236 0.009242
6.71516 5.60062 4.89064 -0.009679 -0.013586 0.001202
3.76938 9.61372 9.48631 -0.005780 -0.006451 0.001865
12.04618 4.99855 7.33267 -0.006682 0.008644 -0.013624
9.30811 10.52628 4.66549 0.000511 0.014808 -0.015944
3.78426 11.03228 6.71942 -0.006289 0.014460 0.023907
12.16706 4.83680 12.11856 0.001749 -0.005237 0.012482
12.53512 8.94642 10.07020 -0.002615 0.013254 -0.013598
3.09384 6.20066 2.44079 0.002598 -0.045375 0.028687
3.32715 10.44814 0.60557 -0.002337 0.017916 -0.016874
12.26071 11.42579 12.63634 -0.005439 -0.006939 0.013149
7.76007 1.02594 10.18023 0.003604 0.003375 0.017918
4.80017 3.81294 7.97865 -0.029422 0.011904 -0.035680
9.75787 5.70931 13.27945 0.035234 0.005655 0.039937
6.48734 8.39554 11.40580 0.001786 -0.018502 0.000411
10.93831 2.75483 2.61613 0.004941 -0.000066 -0.009138
11.94504 11.22194 5.04624 0.002781 0.010406 0.005628
1.50841 1.26942 4.58037 0.031787 0.022728 -0.014466
10.34448 13.25041 10.30271 -0.004394 0.006946 0.000251
2.25872 3.70575 11.02653 0.005210 0.005933 -0.004031
1.23041 1.01165 10.84748 0.007291 0.000604 0.004730
4.70714 4.39513 5.11110 0.002903 0.012995 0.005457
8.17940 7.41015 4.87572 0.012260 0.002584 -0.012553
2.02988 8.04836 9.15072 -0.031155 -0.005894 0.017118
5.93611 10.55231 9.39339 0.012693 0.001562 -0.005360
6.19950 1.44509 3.14653 0.011697 -0.015748 -0.001108
10.52546 5.62926 9.00681 -0.002114 -0.006739 -0.002626
13.06107 4.87005 5.21349 -0.003473 -0.002368 -0.012917
8.77494 10.83605 6.93126 0.006058 -0.011068 -0.002986
10.24256 9.63712 2.71543 0.002174 0.004473 -0.034593
1.35336 9.87367 11.91739 -0.001174 0.017557 -0.009065
1.03721 5.22944 0.46910 -0.001022 -0.023258 0.015478
5.23009 10.31215 2.41278 0.009276 0.004431 -0.010233
5.38872 11.57050 4.54944 0.008645 0.007298 0.001092
2.21442 9.16139 6.18720 -0.016075 -0.008313 0.008076
2.06675 7.89073 4.05199 -0.007837 -0.003245 -0.004225
6.49470 11.49677 6.69492 -0.000215 -0.004066 0.000158
7.51915 0.08639 7.70794 0.011654 -0.011226 -0.005577
3.61268 1.72516 8.50306 0.001099 -0.011310 -0.005128
2.58007 13.08184 7.49483 0.011287 -0.000598 0.004008
5.37057 6.17455 9.69213 0.008151 -0.004965 0.000308
8.93750 3.27307 11.85687 -0.005293 0.011259 0.006128
10.28390 7.65379 0.78105 0.001690 0.004692 0.013116
12.03545 9.38542 0.84651 0.001691 0.001443 -0.006467
10.15345 11.43664 11.03491 0.008031 -0.006427 -0.005253
8.40816 9.69478 10.93631 -0.001869 0.009031 -0.009546
1.24970 11.78854 0.10270 0.006484 0.002608 -0.004567
1.81209 12.47283 2.42509 0.006227 -0.002921 0.000256
11.07750 13.00245 3.25009 0.005516 -0.000367 -0.000400
10.51812 12.21738 0.97607 0.003880 0.005896 -0.001210
1.48129 1.82726 7.61132 0.013237 0.002432 0.003690
10.92088 12.15838 7.70367 0.001841 0.005259 0.000278
9.80811 1.10664 11.93823 0.005972 -0.003682 0.004875
9.16337 1.88065 0.71158 0.003297 -0.002362 -0.000479
13.28731 2.66858 1.64538 0.001150 -0.002232 -0.002031
0.48745 1.84598 12.88567 -0.001819 -0.003519 0.001749
8.97305 4.04740 1.18262 0.002901 -0.001186 -0.005646
7.05276 5.22002 2.22834 0.002684 -0.007493 -0.004883
8.49599 4.11882 6.12550 0.000178 -0.002884 -0.008864
10.40267 2.88702 5.07095 0.000095 0.004079 -0.001141
7.26598 9.06370 7.22556 -0.000714 -0.004678 -0.003789
3.14528 6.11547 7.16009 -0.003177 0.003477 -0.002085
1.12707 10.08456 9.28417 -0.004019 -0.004259 -0.003333
13.43071 12.07589 9.93867 0.007300 -0.005573 0.000938
3.58965 0.33842 11.54470 -0.004066 -0.011412 -0.000085
4.76033 11.62032 11.03481 0.002836 0.005275 0.011477
13.23269 3.35753 11.22297 0.012554 -0.005633 -0.006874
11.51235 3.40901 9.42475 0.009257 -0.000561 0.007649
1.17839 4.98437 6.91965 0.001133 -0.003352 -0.007128
2.91551 4.38306 8.57723 0.003304 0.003851 -0.003833
11.82866 7.24651 3.71734 -0.007113 0.003177 0.005774
9.73593 8.38627 8.21683 0.011521 -0.008265 -0.015540
7.80245 10.58375 2.44789 -0.007152 -0.002419 -0.004972
6.37041 12.47819 1.72820 0.001594 0.002557 0.005049
7.84893 1.44093 5.00637 -0.002818 -0.013619 -0.013704
9.29319 12.93901 5.72978 -0.003912 0.015920 0.003676
4.00293 2.69416 3.03690 -0.002825 0.009825 0.008367
2.82769 3.43758 0.95885 0.002736 0.000766 -0.000631
5.88188 1.53219 12.05069 -0.005680 -0.000265 -0.008957
7.07276 0.86042 0.62391 0.007489 0.001636 -0.003422
11.27542 6.59620 10.34201 0.012799 0.002010 0.010912
3.75685 2.86177 12.19773 -0.003362 -0.003476 0.005971
-----------------------------------------------------------------------------------
total drift: -0.031722 -0.021544 0.023677
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4143875998 eV
energy without entropy= -1428.4632157897 energy(sigma->0) = -1428.43066366
d Force = 0.2747474E-03[-0.874E-04, 0.637E-03] d Energy = 0.3172517E-03-0.425E-04
d Force = 0.5305026E+00[ 0.530E+00, 0.531E+00] d Ewald = 0.5305024E+00 0.235E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.3401366E-03 (-0.8193630E-02)
number of electron 692.0000028 magnetization
augmentation part 29.5270704 magnetization
free energy = -0.142841472748E+04 energy without entropy= -0.142846350591E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.1442720E-03 (-0.1784191E-03)
number of electron 692.0000028 magnetization
augmentation part 29.5274267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9311
0.9311
free energy = -0.142841487175E+04 energy without entropy= -0.142846365508E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) : 0.6449307E-05 (-0.4502135E-05)
number of electron 692.0000028 magnetization
augmentation part 29.5274267 magnetization
free energy = -0.142841486530E+04 energy without entropy= -0.142846364868E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1048 2 -55.1897 3 -55.2097 4 -57.1263 5 -55.0489
6 -55.2557 7 -55.2700 8 -55.1550 9 -57.1891 10 -57.2141
11 -55.3030 12 -54.3857 13 -54.2696 14 -55.8170 15 -54.3200
16 -54.4385 17 -55.6294 18 -54.2131 19 -54.3082 20 -55.3489
21 -54.3662 22 -54.2044 23 -57.3775 24 -55.4882 25 -55.4834
26 -57.4192 27 -55.3887 28 -55.4949 29 -55.4581 30 -55.3067
31 -57.3544 32 -57.4043 33 -55.2698 34 -54.0749 35 -54.0308
36 -55.3874 37 -53.8315 38 -54.0973 39 -55.5334 40 -54.1001
41 -54.2684 42 -55.2170 43 -54.2297 44 -54.0883 45 -57.2677
46 -55.2925 47 -55.3727 48 -57.2608 49 -55.2387 50 -55.4454
51 -55.2130 52 -55.1601 53 -56.9015 54 -57.4511 55 -55.3310
56 -54.1647 57 -54.2530 58 -55.6574 59 -54.1367 60 -54.2313
61 -55.9414 62 -54.3438 63 -54.5209 64 -55.3622 65 -54.6312
66 -54.4742 67 -57.1770 68 -55.3476 69 -55.3515 70 -57.2409
71 -55.1921 72 -55.2948 73 -55.3364 74 -55.2694 75 -57.2782
76 -57.1318 77 -55.2597 78 -54.1246 79 -54.1781 80 -55.7040
81 -54.0906 82 -54.1410 83 -56.4065 84 -54.9734 85 -54.9727
86 -55.9894 87 -55.1426 88 -54.5794 89 -57.8270 90 -55.5563
91 -55.5611 92 -57.6727 93 -55.3677 94 -55.3941 95 -55.3774
96 -55.3599 97 -57.3054 98 -57.2481 99 -55.3980 100 -54.4997
101 -54.3883 102 -55.8173 103 -54.2702 104 -54.4751 105 -55.4178
106 -53.7444 107 -53.8106 108 -53.6133 109 -53.9425 110 -54.0077
111 -70.2305 112 -70.5662 113 -70.8661 114 -70.8265 115 -70.6489
116 -70.5258 117 -70.5554 118 -70.6541 119 -71.1412 120 -70.7618
121 -77.2252 122 -75.8020 123 -75.7710 124 -75.8944 125 -75.9533
126 -76.8227 127 -76.0538 128 -76.1467 129 -76.1043 130 -76.1114
131 -77.2666 132 -76.0496 133 -75.8981 134 -75.4868 135 -75.7119
136 -77.1602 137 -75.8093 138 -75.9795 139 -75.9692 140 -75.8419
141 -77.0942 142 -76.6556 143 -76.4009 144 -76.0238 145 -75.9438
146 -37.9185 147 -38.0720 148 -37.5791 149 -37.5888 150 -37.7109
151 -37.7222 152 -37.4482 153 -37.4650 154 -37.7096 155 -37.6122
156 -38.3710 157 -38.1749 158 -37.2404 159 -37.3724 160 -36.9120
161 -37.2409 162 -37.2962 163 -37.3824 164 -37.5383 165 -37.3999
166 -38.2468 167 -38.0767 168 -37.2098 169 -37.6789 170 -37.3699
171 -37.3941 172 -37.5822 173 -37.6851 174 -37.9968 175 -37.8308
176 -38.1359 177 -38.2251 178 -37.2282 179 -37.6384 180 -37.3300
181 -37.1585 182 -37.8265 183 -38.0653 184 -38.1469 185 -37.7067
186 -38.2903 187 -38.3263 188 -37.6644 189 -37.7059 190 -37.5600
191 -37.7758 192 -36.8421 193 -37.0049 194 -37.3029 195 -37.5410
196 -39.8108 197 -36.7774
E-fermi : -0.3440 XC(G=0): -7.3921 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9501 2.00000
2 -22.6663 2.00000
3 -22.6467 2.00000
4 -22.5936 2.00000
5 -22.5927 2.00000
6 -22.5399 2.00000
7 -22.5362 2.00000
8 -22.5024 2.00000
9 -22.4209 2.00000
10 -22.4033 2.00000
11 -22.3608 2.00000
12 -22.3538 2.00000
13 -22.3135 2.00000
14 -22.2538 2.00000
15 -22.1846 2.00000
16 -22.0605 2.00000
17 -22.0458 2.00000
18 -21.9370 2.00000
19 -21.8885 2.00000
20 -21.8478 2.00000
21 -21.8388 2.00000
22 -21.8161 2.00000
23 -21.7585 2.00000
24 -21.6992 2.00000
25 -21.4483 2.00000
26 -20.2457 2.00000
27 -19.9277 2.00000
28 -19.8594 2.00000
29 -19.8541 2.00000
30 -19.7362 2.00000
31 -19.6981 2.00000
32 -19.6868 2.00000
33 -19.6654 2.00000
34 -19.6230 2.00000
35 -19.3409 2.00000
36 -18.1323 2.00000
37 -18.0709 2.00000
38 -17.9322 2.00000
39 -17.8986 2.00000
40 -17.7111 2.00000
41 -17.2491 2.00000
42 -17.0946 2.00000
43 -17.0785 2.00000
44 -16.9375 2.00000
45 -16.8618 2.00000
46 -16.8046 2.00000
47 -16.7253 2.00000
48 -16.6480 2.00000
49 -16.5511 2.00000
50 -16.3635 2.00000
51 -15.9840 2.00000
52 -15.9154 2.00000
53 -15.8220 2.00000
54 -15.7107 2.00000
55 -15.5781 2.00000
56 -15.3224 2.00000
57 -15.2430 2.00000
58 -15.2210 2.00000
59 -15.0360 2.00000
60 -14.9671 2.00000
61 -14.9492 2.00000
62 -14.7423 2.00000
63 -14.7120 2.00000
64 -14.6812 2.00000
65 -14.3809 2.00000
66 -14.3003 2.00000
67 -14.2525 2.00000
68 -14.1820 2.00000
69 -14.1544 2.00000
70 -14.1330 2.00000
71 -14.0453 2.00000
72 -13.9884 2.00000
73 -13.9447 2.00000
74 -13.9300 2.00000
75 -13.8830 2.00000
76 -13.8237 2.00000
77 -13.6656 2.00000
78 -13.6034 2.00000
79 -13.4452 2.00000
80 -13.3363 2.00000
81 -12.9998 2.00000
82 -12.8764 2.00000
83 -12.8527 2.00000
84 -12.7595 2.00000
85 -12.6141 2.00000
86 -12.5266 2.00000
87 -12.5146 2.00000
88 -12.4562 2.00000
89 -12.3998 2.00000
90 -12.2401 2.00000
91 -12.1350 2.00000
92 -11.9679 2.00000
93 -11.9404 2.00000
94 -11.6974 2.00000
95 -11.6720 2.00000
96 -11.5753 2.00000
97 -11.4249 2.00000
98 -11.4045 2.00000
99 -11.2785 2.00000
100 -11.1783 2.00000
101 -11.1317 2.00000
102 -11.0263 2.00000
103 -11.0017 2.00000
104 -10.9567 2.00000
105 -10.9332 2.00000
106 -10.8559 2.00000
107 -10.7944 2.00000
108 -10.6458 2.00000
109 -10.6114 2.00000
110 -10.5231 2.00000
111 -10.5025 2.00000
112 -10.4841 2.00000
113 -10.3743 2.00000
114 -10.3327 2.00000
115 -10.2899 2.00000
116 -10.2297 2.00000
117 -10.2233 2.00000
118 -10.1596 2.00000
119 -10.1391 2.00000
120 -10.0616 2.00000
121 -10.0111 2.00000
122 -9.9613 2.00000
123 -9.8747 2.00000
124 -9.7535 2.00000
125 -9.6654 2.00000
126 -9.5251 2.00000
127 -9.4232 2.00000
128 -9.3724 2.00000
129 -9.2777 2.00000
130 -9.1711 2.00000
131 -9.1314 2.00000
132 -9.0733 2.00000
133 -9.0506 2.00000
134 -8.9995 2.00000
135 -8.9098 2.00000
136 -8.8166 2.00000
137 -8.7745 2.00000
138 -8.7579 2.00000
139 -8.7400 2.00000
140 -8.6623 2.00000
141 -8.6523 2.00000
142 -8.4221 2.00000
143 -8.3572 2.00000
144 -8.3040 2.00000
145 -8.2380 2.00000
146 -8.1014 2.00000
147 -8.0636 2.00000
148 -8.0428 2.00000
149 -7.9794 2.00000
150 -7.8654 2.00000
151 -7.8244 2.00000
152 -7.8097 2.00000
153 -7.7554 2.00000
154 -7.7454 2.00000
155 -7.6733 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3821.29782 13.99837 -3004.13753 -196.04563 2250.64635 1113.78116
Hartree 5981.46558 9615.06977 6492.29351 -320.43019 1145.94978 203.06128
E(xc) -2773.21213 -2775.30050 -2772.88195 1.00795 5.78572 4.87598
Local -10797.62419-18361.87816-12184.11042 543.66506 -3325.12853 -1237.27223
n-local -1260.83492 -1259.57791 -1258.75182 -8.04823 -0.11137 -5.20529
augment 137.00130 139.26240 140.76653 -0.38708 2.28987 0.24703
Kinetic 11612.68078 11712.32559 11666.75649 -18.46645 -80.48089 -74.69392
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.0038649 -11.2828895 -15.2476624 1.2954322 -1.0490722 4.7940207
in kB -11.2011048 -7.4324766 -10.0442262 0.8533514 -0.6910645 3.1580073
external PRESSURE = -9.5592692 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.164E+01 0.144E+02 -.595E+02 0.117E+01 -.141E+02 0.651E+02 0.477E+00 -.239E+00 -.568E+01 0.359E-03 0.230E-03 0.259E-03
-.373E+02 0.286E+02 -.382E+02 0.413E+02 -.312E+02 0.414E+02 -.399E+01 0.266E+01 -.319E+01 -.185E-03 -.174E-03 0.144E-03
-.404E+02 -.249E+02 -.997E+01 0.451E+02 0.285E+02 0.101E+02 -.473E+01 -.360E+01 -.110E+00 0.453E-03 0.494E-04 0.207E-03
0.555E+02 0.318E+02 0.187E+02 -.604E+02 -.352E+02 -.188E+02 0.486E+01 0.338E+01 0.114E+00 0.173E-04 -.108E-03 0.413E-03
0.412E+02 0.309E+02 0.390E+02 -.444E+02 -.354E+02 -.415E+02 0.322E+01 0.445E+01 0.245E+01 -.491E-03 0.181E-03 -.211E-04
0.476E+02 0.298E+02 0.115E+02 -.535E+02 -.298E+02 -.123E+02 0.589E+01 0.305E-01 0.832E+00 -.543E-03 -.191E-03 -.365E-03
-.454E+02 -.330E+02 -.474E+02 0.482E+02 0.372E+02 0.501E+02 -.280E+01 -.428E+01 -.278E+01 0.453E-03 0.343E-04 -.392E-03
-.678E+02 -.691E+01 -.524E+02 0.736E+02 0.623E+01 0.539E+02 -.577E+01 0.681E+00 -.153E+01 0.420E-03 -.832E-04 -.542E-03
0.606E+01 -.258E+02 -.574E+02 -.776E+01 0.275E+02 0.626E+02 0.171E+01 -.165E+01 -.518E+01 -.813E-03 0.856E-04 0.272E-05
0.734E+02 0.117E+02 0.921E-01 -.791E+02 -.125E+02 0.103E+01 0.573E+01 0.815E+00 -.111E+01 -.183E-03 -.909E-05 -.331E-03
-.337E+02 -.271E+02 0.653E+02 0.352E+02 0.295E+02 -.705E+02 -.152E+01 -.247E+01 0.516E+01 -.185E-03 0.379E-03 0.117E-03
-.412E+02 -.183E+02 0.139E+02 0.469E+02 0.194E+02 -.149E+02 -.577E+01 -.110E+01 0.988E+00 0.404E-04 -.166E-03 0.212E-03
-.408E+02 0.216E+02 0.634E+02 0.431E+02 -.230E+02 -.686E+02 -.233E+01 0.136E+01 0.525E+01 0.285E-04 0.417E-03 0.814E-04
0.243E+02 -.178E+02 -.570E+02 -.267E+02 0.192E+02 0.622E+02 0.242E+01 -.138E+01 -.521E+01 -.339E-03 0.275E-03 -.621E-05
0.229E+02 0.498E+02 0.548E+02 -.229E+02 -.549E+02 -.578E+02 0.386E-01 0.505E+01 0.299E+01 0.433E-03 -.333E-04 -.780E-05
0.380E+02 0.217E+02 0.613E+02 -.415E+02 -.223E+02 -.659E+02 0.353E+01 0.628E+00 0.464E+01 0.469E-03 -.851E-03 -.178E-03
0.176E+00 -.457E+02 -.372E+02 -.301E+00 0.508E+02 0.402E+02 0.123E+00 -.506E+01 -.295E+01 0.504E-03 -.166E-03 0.731E-03
-.278E+02 -.340E+02 -.467E+02 0.312E+02 0.344E+02 0.514E+02 -.335E+01 -.468E+00 -.477E+01 0.630E-03 -.104E-02 0.199E-03
0.381E+02 -.157E+02 -.444E+02 -.402E+02 0.170E+02 0.498E+02 0.209E+01 -.135E+01 -.535E+01 0.180E-03 -.767E-03 0.453E-03
0.439E+02 -.290E+02 -.179E+02 -.487E+02 0.321E+02 0.183E+02 0.484E+01 -.309E+01 -.428E+00 -.427E-03 -.188E-03 0.116E-03
-.145E+02 0.259E+02 0.247E+02 0.167E+02 -.274E+02 -.298E+02 -.223E+01 0.151E+01 0.507E+01 0.767E-03 0.619E-04 -.323E-04
-.398E+02 0.357E+02 0.208E+02 0.448E+02 -.387E+02 -.213E+02 -.495E+01 0.292E+01 0.462E+00 0.143E-03 -.347E-03 -.284E-03
0.564E+02 0.220E+01 0.318E+02 -.620E+02 -.404E+01 -.361E+02 0.558E+01 0.184E+01 0.432E+01 -.438E-03 0.285E-03 -.708E-03
0.909E+01 -.181E+02 0.176E+02 -.120E+02 0.199E+02 -.224E+02 0.290E+01 -.182E+01 0.486E+01 0.181E-03 0.278E-03 -.559E-03
-----------------------------------------------------------------------------------------------
0.888E+01 0.498E+01 0.605E+02 0.911E-12 -.139E-11 -.203E-12 -.894E+01 -.502E+01 -.605E+02 0.232E-01 0.168E-01 -.182E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59639 5.95616 11.87117 -0.008335 0.005024 -0.001523
0.29477 6.65097 12.46693 -0.019624 -0.006912 -0.008665
0.38506 7.92462 11.88781 -0.015813 -0.003974 -0.008920
12.77570 8.04145 10.85674 0.008355 -0.002895 0.004354
1.30992 8.86616 12.32397 -0.011432 -0.015152 -0.008735
2.12192 8.44794 13.37052 0.011252 -0.000850 0.004651
2.04530 7.16451 0.45928 0.009007 0.000287 -0.000172
1.13505 6.21478 0.01451 -0.009505 -0.000186 -0.009623
2.89597 7.13044 1.67459 0.014502 0.011116 0.013530
3.01801 9.27495 0.74174 0.016399 -0.003262 0.013695
3.65851 9.01976 3.10820 0.000831 -0.003875 -0.007406
4.59363 10.04221 3.25213 -0.005309 -0.006393 0.002807
4.67902 10.75115 4.45095 -0.016394 -0.012134 0.015013
3.82273 10.41303 5.49708 -0.002518 -0.017347 -0.029434
2.89129 9.37676 5.36062 0.002256 -0.000833 -0.006613
2.80869 8.67980 4.17001 0.004357 0.004553 -0.005827
4.46559 12.20498 7.01642 -0.012131 -0.010871 0.001896
5.85338 12.30282 7.04345 0.007525 0.008859 0.003499
6.43615 0.02683 7.61753 0.010017 -0.005993 -0.000246
5.62590 1.03178 8.14521 -0.011284 -0.012689 -0.009297
4.23316 0.94169 8.07299 0.002191 0.008331 0.006816
3.65748 13.22557 7.50265 -0.008537 0.004266 0.003638
7.18209 2.04378 9.84074 -0.011180 -0.002175 -0.005855
7.30041 3.41092 10.41369 0.008273 0.007254 0.010525
6.34083 4.22683 9.80630 0.007722 0.014524 0.015938
5.65660 3.43517 8.76611 0.002191 -0.000410 -0.005451
6.13253 5.55478 10.16260 -0.004950 0.001991 -0.002470
7.00419 6.03294 11.13132 0.000129 0.004092 0.002765
7.98415 5.22516 11.71364 -0.010829 -0.004103 0.000710
8.15838 3.88296 11.39893 0.001925 0.006785 0.014981
8.83602 6.07450 12.56885 -0.009403 -0.002130 -0.001252
7.19659 7.42356 11.61869 -0.005868 0.008779 0.008502
9.25915 8.52725 12.56066 0.012912 0.004618 0.003308
10.26471 8.46379 0.05988 0.004251 0.008127 0.002529
11.25980 9.43072 0.08369 0.010774 0.008191 0.006452
11.23075 10.48287 12.64313 0.006960 0.000614 -0.009388
10.19551 10.58893 11.71557 0.002073 -0.000745 -0.003751
9.21095 9.60853 11.66725 -0.000442 0.004699 -0.005359
12.58446 11.91803 0.42319 0.012196 0.008340 -0.009548
0.45279 12.04695 0.79928 0.010472 0.001096 0.008119
0.77067 12.43992 2.10477 0.002804 0.003178 0.005202
13.20984 12.73686 2.99626 0.001035 0.005754 0.010704
11.87576 12.71258 2.56701 -0.000500 0.003372 -0.000348
11.55760 12.28900 1.29346 0.006139 -0.003892 -0.006019
12.55563 12.25467 5.28845 0.007473 -0.002790 0.000883
12.60913 12.96764 6.56920 -0.000947 -0.010218 -0.007307
0.19459 0.48165 6.50606 -0.002445 -0.005577 -0.005694
0.67780 0.53508 5.08183 -0.005458 -0.009838 0.007822
0.61634 1.16705 7.64187 0.008894 -0.000349 -0.002201
13.31874 0.96104 8.79099 0.001086 0.001038 -0.006008
12.15275 0.20069 8.76373 0.006211 -0.001306 -0.010851
11.78509 12.82479 7.67343 0.001842 0.007030 0.002252
11.45660 0.30640 10.05659 -0.012874 0.007242 0.002474
0.04726 1.48690 10.20596 -0.003688 0.004452 0.017186
11.92453 1.46453 12.21804 -0.005671 -0.000331 -0.002414
10.57520 1.47745 12.61588 -0.012378 -0.002997 0.001388
10.21121 1.92025 0.41531 -0.002352 -0.001778 0.004336
11.18417 2.38335 1.30241 0.002526 -0.005879 -0.002236
12.52883 2.35139 0.92769 0.002210 -0.002010 -0.002420
12.90043 1.88310 13.14166 0.006213 0.000267 0.002848
9.79051 3.36770 3.06333 -0.002643 -0.001036 0.007326
8.84126 4.00846 2.26011 -0.002281 0.002657 -0.006269
7.77153 4.68504 2.85102 -0.004005 -0.001510 -0.008833
7.64101 4.72401 4.23673 0.004824 0.004883 -0.002218
8.58754 4.06949 5.03766 -0.004987 0.000319 0.008220
9.65156 3.38940 4.45912 -0.002361 0.005015 0.001793
5.40559 5.34436 5.39960 0.003569 -0.002734 -0.010957
5.13227 6.48328 6.34865 -0.005769 -0.009259 -0.002391
6.24224 7.33654 6.34250 -0.013982 -0.001507 0.001420
7.18313 6.85084 5.31293 0.012056 0.009289 -0.003365
6.39190 8.41221 7.21431 0.004638 -0.008946 -0.010952
5.32370 8.61508 8.07478 0.001678 -0.006396 -0.005481
4.16911 7.83121 8.03101 0.005638 -0.011958 -0.007028
4.04052 6.73262 7.17944 -0.006073 -0.005631 -0.004215
3.16863 8.44995 8.94273 -0.008119 -0.006775 0.004969
5.12585 9.71043 9.05223 -0.003325 -0.004856 0.008892
3.06282 10.73355 10.01998 -0.018800 0.012442 0.008776
1.69987 10.88546 9.74425 0.000903 -0.003847 0.003943
1.02933 12.05177 10.09910 -0.003658 -0.001273 0.000326
1.73285 13.12940 10.64306 0.006619 -0.010435 0.003201
3.06258 12.93724 11.03061 0.000642 -0.009385 -0.003078
3.72036 11.74135 10.74568 0.009474 -0.002052 0.007742
1.49519 3.63320 10.05733 -0.002615 -0.002815 0.005321
0.09403 3.05935 10.21318 0.003538 -0.006131 0.000380
12.56976 3.57843 9.22470 -0.002905 0.001900 -0.000675
12.96939 4.28178 8.14091 0.003350 -0.004966 -0.002151
0.90674 4.50927 7.86253 -0.007472 -0.007093 -0.000276
1.86289 4.16948 8.75660 0.002228 -0.001763 -0.000862
11.07783 5.83307 7.92688 -0.003258 0.007980 0.005891
10.87273 6.95856 7.01307 -0.005349 -0.001305 0.000228
11.51832 6.67292 5.80111 0.005257 -0.004290 -0.004569
12.30581 5.42996 5.98802 -0.005039 -0.004657 0.011448
11.39460 7.49680 4.68612 0.006989 -0.017058 -0.009285
10.63515 8.64069 4.90177 0.008181 -0.014048 0.007725
10.11252 8.97401 6.15330 0.002164 -0.010929 0.011340
10.18923 8.14047 7.25536 0.002013 -0.016183 0.011231
9.33280 10.21773 6.02742 0.000965 0.002154 0.021933
10.10051 9.61904 3.92277 -0.002022 0.004386 0.000921
8.61446 11.64048 4.14413 -0.014470 0.022239 -0.007643
7.82125 11.52373 2.99964 -0.008848 0.010897 -0.001220
7.02580 12.59322 2.59004 -0.007736 0.006179 -0.007069
7.02851 0.37566 3.33858 -0.004413 0.016009 0.012267
7.86563 0.50493 4.45163 0.006365 0.000303 0.002512
8.66092 12.84951 4.84884 0.008370 0.003351 0.010065
5.58098 1.72547 1.94240 -0.006599 0.018352 -0.008206
4.39052 2.44887 2.04747 -0.010424 0.006951 -0.007363
3.74824 2.85735 0.88222 -0.005157 0.006544 -0.016294
4.27532 2.53805 13.09792 -0.005182 0.003218 -0.012299
5.46180 1.80946 13.01756 -0.003185 0.000128 -0.001869
6.13511 1.40959 0.69980 -0.011178 0.004588 0.014409
12.05916 6.84837 10.95334 -0.002807 -0.000871 0.002635
3.39958 8.44678 1.83289 -0.002631 -0.006237 0.003745
6.18956 2.13679 8.83163 -0.001965 0.005729 -0.010086
8.39543 7.41127 12.37434 0.013873 0.003722 0.004781
13.38971 12.94980 4.39470 0.004364 0.003561 -0.003541
12.28182 1.04575 10.90296 0.001322 0.010487 0.005708
6.71503 5.60053 4.89035 -0.011558 -0.009460 0.003798
3.76939 9.61326 9.48655 -0.011698 -0.002688 0.005651
12.04599 4.99788 7.33246 -0.004475 0.007924 -0.014600
9.30828 10.52649 4.66548 0.000209 0.015525 -0.016069
3.78403 11.03202 6.71961 -0.004157 0.011046 0.017437
12.16663 4.83680 12.11902 -0.000162 -0.001915 0.011498
12.53542 8.94638 10.07010 -0.003117 0.006354 -0.011234
3.09349 6.20024 2.44082 -0.000460 -0.028561 0.016881
3.32719 10.44798 0.60548 -0.002097 0.012775 -0.015418
12.26100 11.42600 12.63634 -0.001190 -0.004092 0.007711
7.75944 1.02559 10.18036 0.001485 0.007124 0.018973
4.80025 3.81334 7.97838 -0.015500 0.006869 -0.024380
9.75795 5.70939 13.27996 0.022355 0.011093 0.031262
6.48766 8.39605 11.40621 -0.005477 -0.010281 -0.001858
10.93839 2.75490 2.61609 0.006954 -0.001166 -0.009582
11.94521 11.22202 5.04611 -0.001340 0.002918 0.003524
1.50877 1.26949 4.58052 0.021533 0.012466 -0.006605
10.34417 13.25096 10.30206 -0.010265 0.006731 0.002831
2.25917 3.70629 11.02641 0.005367 0.007732 -0.003132
1.23027 1.01143 10.84791 0.005631 0.004281 0.003849
4.70715 4.39484 5.11076 0.003228 0.014383 0.005184
8.17929 7.41017 4.87546 0.007926 0.001827 -0.011381
2.02977 8.04764 9.15084 -0.020032 -0.004268 0.016260
5.93581 10.55234 9.39344 0.009564 -0.002090 -0.006886
6.19942 1.44557 3.14634 0.011281 -0.012910 0.001156
10.52555 5.62854 9.00666 -0.003825 -0.007247 -0.002004
13.06108 4.86936 5.21338 -0.007376 -0.001070 -0.010632
8.77490 10.83623 6.93109 0.004441 -0.009290 0.001782
10.24255 9.63713 2.71520 0.001235 0.003901 -0.020855
1.35337 9.87334 11.91757 -0.001187 0.017542 -0.009750
1.03705 5.22949 0.46907 -0.000213 -0.021223 0.015173
5.23006 10.31219 2.41296 0.011126 0.005032 -0.012694
5.38857 11.57025 4.54975 0.003476 0.001130 -0.000508
2.21411 9.16111 6.18700 -0.014455 -0.008484 0.004384
2.06680 7.89095 4.05148 -0.009427 -0.005101 -0.004503
6.49421 11.49644 6.69472 -0.000343 -0.001647 0.001817
7.51919 0.08600 7.70788 0.010195 -0.012012 -0.006632
3.61324 1.72491 8.50311 -0.001649 -0.008646 -0.004142
2.58012 13.08166 7.49487 0.004462 -0.000072 0.005288
5.37111 6.17474 9.69239 0.001715 -0.001171 -0.004216
8.93709 3.27319 11.85693 0.000035 0.008783 0.009980
10.28372 7.65443 0.78121 0.002407 0.007283 0.011090
12.03584 9.38568 0.84621 0.002620 0.000712 -0.003917
10.15423 11.43651 11.03470 0.007112 -0.005783 -0.006163
8.40848 9.69520 10.93615 -0.001397 0.009679 -0.010041
1.25007 11.78873 0.10271 0.004541 0.003341 -0.002455
1.81224 12.47268 2.42532 0.007167 -0.002646 -0.000797
11.07769 13.00240 3.25005 0.006147 -0.000020 -0.000799
10.51835 12.21756 0.97588 0.005343 0.006116 -0.000720
1.48151 1.82691 7.61147 0.013338 0.002996 0.003062
10.92100 12.15859 7.70342 -0.000319 0.003957 0.001370
9.80820 1.10637 11.93833 0.004183 -0.004561 0.003299
9.16343 1.88055 0.71165 0.004167 -0.002809 -0.001264
13.28733 2.66848 1.64532 0.000387 -0.002849 -0.003134
0.48741 1.84576 12.88566 -0.000467 -0.003612 0.001498
8.97331 4.04737 1.18242 0.001680 -0.001334 -0.002100
7.05272 5.21973 2.22821 0.001868 -0.006539 -0.005524
8.49577 4.11874 6.12534 0.000562 -0.002587 -0.006482
10.40280 2.88724 5.07079 -0.001666 0.004887 -0.001439
7.26556 9.06346 7.22554 0.002523 -0.003145 -0.004179
3.14531 6.11539 7.15964 -0.005669 0.003086 -0.001113
1.12738 10.08460 9.28413 -0.002724 -0.002819 -0.001995
13.43081 12.07599 9.93885 0.002056 -0.007058 -0.000553
3.58927 0.33852 11.54477 -0.003429 -0.011357 0.000433
4.76028 11.62030 11.03518 0.005784 0.005993 0.012900
13.23323 3.35783 11.22314 0.010988 -0.005823 -0.003237
11.51264 3.40904 9.42510 0.009519 -0.000913 0.007628
1.17835 4.98405 6.91947 0.000988 -0.004668 -0.004088
2.91549 4.38313 8.57710 0.005300 0.004172 -0.004432
11.82848 7.24627 3.71749 -0.005032 0.002700 0.000230
9.73621 8.38607 8.21649 0.007681 -0.006601 -0.006270
7.80222 10.58423 2.44820 -0.007182 -0.000587 -0.003944
6.37021 12.47866 1.72827 -0.000623 0.000974 0.001406
7.84855 1.44112 5.00591 -0.002022 -0.006687 -0.008725
9.29296 12.93949 5.72966 -0.001331 0.017801 0.008338
4.00275 2.69461 3.03680 -0.002927 0.010308 0.006919
2.82770 3.43780 0.95860 -0.002798 0.004248 0.000082
5.88166 1.53213 12.05069 -0.005856 -0.000192 -0.010373
7.07261 0.86076 0.62401 0.004569 0.003602 -0.003814
11.27567 6.59611 10.34227 0.003222 -0.000455 0.003772
3.75661 2.86164 12.19761 -0.005827 -0.002168 0.003427
-----------------------------------------------------------------------------------
total drift: -0.038004 -0.019898 0.037257
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4148653024 eV
energy without entropy= -1428.4636486772 energy(sigma->0) = -1428.43112643
d Force = 0.4563504E-03[ 0.368E-03, 0.545E-03] d Energy = 0.4777026E-03-0.214E-04
d Force = 0.1518056E+01[ 0.152E+01, 0.152E+01] d Ewald = 0.1518056E+01-0.115E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000478 1 .order -0.000456 -0.000545 -0.000368
(g-gl).g = 0.309E-02 g.g = 0.310E-02 gl.gl = 0.279E-02
g(Force) = 0.310E-02 g(Stress)= 0.000E+00 ortho =-0.247E-03
gamma = 1.10701
trial = 0.19241
opt step = 0.59380 (harmonic = 0.59380) maximal distance =0.00240938
next E = -1428.415228 (d E = -0.00084)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.2689051E-03 (-0.3533273E-01)
number of electron 692.0000029 magnetization
augmentation part 29.5263292 magnetization
free energy = -0.142841460285E+04 energy without entropy= -0.142846323197E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.5976808E-03 (-0.7470462E-03)
number of electron 692.0000029 magnetization
augmentation part 29.5270678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9517
0.9517
free energy = -0.142841520053E+04 energy without entropy= -0.142846379629E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.2765191E-04 (-0.2015918E-04)
number of electron 692.0000029 magnetization
augmentation part 29.5266447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4797
0.9822 1.9771
free energy = -0.142841517288E+04 energy without entropy= -0.142846374325E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.2283683E-05 (-0.8793992E-05)
number of electron 692.0000029 magnetization
augmentation part 29.5266447 magnetization
free energy = -0.142841517516E+04 energy without entropy= -0.142846366407E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -55.2564 7 -55.2703 8 -55.1553 9 -57.1898 10 -57.2158
11 -55.3047 12 -54.3871 13 -54.2716 14 -55.8177 15 -54.3214
16 -54.4387 17 -55.6297 18 -54.2134 19 -54.3089 20 -55.3497
21 -54.3663 22 -54.2045 23 -57.3793 24 -55.4903 25 -55.4850
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36 -55.3874 37 -53.8314 38 -54.0980 39 -55.5337 40 -54.0993
41 -54.2673 42 -55.2165 43 -54.2298 44 -54.0887 45 -57.2686
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121 -77.2244 122 -75.8011 123 -75.7722 124 -75.8905 125 -75.9542
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131 -77.2662 132 -76.0527 133 -75.8944 134 -75.4884 135 -75.7128
136 -77.1570 137 -75.8081 138 -75.9803 139 -75.9672 140 -75.8426
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151 -37.7223 152 -37.4467 153 -37.4638 154 -37.7101 155 -37.6163
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161 -37.2410 162 -37.2935 163 -37.3817 164 -37.5378 165 -37.3993
166 -38.2459 167 -38.0785 168 -37.2110 169 -37.6776 170 -37.3683
171 -37.3942 172 -37.5790 173 -37.6850 174 -37.9982 175 -37.8286
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181 -37.1596 182 -37.8295 183 -38.0648 184 -38.1450 185 -37.7074
186 -38.2932 187 -38.3327 188 -37.6618 189 -37.7079 190 -37.5621
191 -37.7781 192 -36.8400 193 -37.0065 194 -37.3030 195 -37.5385
196 -39.8201 197 -36.7779
E-fermi : -0.3429 XC(G=0): -7.3921 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.130 -4.360 -0.448 -0.027 -0.316 -0.105 -0.003 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3824.14838 11.07200 -3001.52583 -195.45175 2251.89083 1113.30725
Hartree 5978.97880 9612.64722 6493.97546 -320.33572 1146.43653 202.73160
E(xc) -2773.21253 -2775.29943 -2772.87571 1.01073 5.78850 4.87476
Local -10792.35635-18356.57593-12188.38632 543.03729 -3326.65653 -1236.45202
n-local -1260.84323 -1259.56800 -1258.76324 -8.05184 -0.11236 -5.19298
augment 136.99389 139.24457 140.76050 -0.38704 2.28822 0.24616
Kinetic 11612.83617 11712.06201 11666.76039 -18.51672 -80.62772 -74.74453
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.9340909 -11.6000083 -15.2372161 1.3049459 -0.9925381 4.7702451
in kB -11.1551420 -7.6413751 -10.0373448 0.8596184 -0.6538233 3.1423454
external PRESSURE = -9.6112873 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.480E+02 -.145E+02 -.766E+02 0.515E+02 0.156E+02 0.788E+02 -.356E+01 -.113E+01 -.226E+01 -.165E-02 -.348E-02 0.138E-02
-.552E+02 0.692E+02 -.962E+02 0.557E+02 -.698E+02 0.968E+02 -.527E+00 0.661E+00 -.584E+00 0.376E-03 -.137E-02 0.366E-03
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-.546E+02 -.756E+02 -.522E+01 0.547E+02 0.790E+02 0.354E+01 -.176E+00 -.340E+01 0.166E+01 0.270E-02 -.343E-03 -.665E-03
-.596E+02 -.801E+01 0.183E+01 0.591E+02 0.848E+01 -.297E+01 0.531E+00 -.494E+00 0.115E+01 0.283E-02 -.159E-02 0.404E-03
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-----------------------------------------------------------------------------------------------
0.879E+01 0.506E+01 0.604E+02 0.132E-11 -.135E-11 0.110E-11 -.877E+01 -.504E+01 -.604E+02 -.421E-01 -.357E-01 0.152E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59559 5.95608 11.87163 -0.003237 -0.005064 0.004577
0.29389 6.65046 12.46697 0.005560 0.024358 -0.004276
0.38475 7.92462 11.88779 -0.024100 -0.038059 0.000068
12.77546 8.04114 10.85677 0.016549 0.014931 -0.000497
1.30994 8.86535 12.32411 -0.007045 0.006491 -0.013030
2.12237 8.44783 13.37045 0.000011 -0.030285 0.005259
2.04552 7.16393 0.45926 0.010044 0.029536 -0.012639
1.13497 6.21501 0.01440 -0.024924 -0.024915 -0.010934
2.89593 7.13015 1.67429 0.019216 -0.028756 0.041798
3.01823 9.27437 0.74145 0.022344 0.018495 0.011451
3.65847 9.01953 3.10769 0.008365 -0.002916 -0.016982
4.59335 10.04187 3.25197 -0.002496 -0.001729 0.008309
4.67824 10.75030 4.45116 0.015275 0.016547 0.004872
3.82240 10.41258 5.49705 -0.020176 -0.026573 -0.009867
2.89085 9.37629 5.36006 0.002328 0.007670 0.008598
2.80884 8.68003 4.16922 -0.012623 -0.009872 0.002535
4.46542 12.20439 7.01648 -0.038170 0.007584 0.012809
5.85291 12.30258 7.04357 0.018151 -0.011780 -0.008254
6.43611 0.02621 7.61721 0.017990 0.012885 0.009155
5.62622 1.03167 8.14488 0.001332 -0.014819 -0.009773
4.23377 0.94110 8.07281 -0.011456 0.016446 0.010041
3.65710 13.22536 7.50300 0.024854 -0.013369 -0.007640
7.18194 2.04381 9.84102 -0.015160 -0.011965 -0.012909
7.30016 3.41082 10.41372 0.030487 0.027010 0.038591
6.34121 4.22739 9.80653 -0.000246 -0.004644 0.001236
5.65708 3.43565 8.76582 -0.020908 0.011237 -0.025244
6.13283 5.55499 10.16298 0.020394 0.015750 0.025227
7.00418 6.03367 11.13266 -0.025367 -0.016444 -0.028885
7.98374 5.22537 11.71463 -0.004623 0.013193 0.007748
8.15806 3.88353 11.39954 -0.018125 -0.010956 -0.008254
8.83564 6.07485 12.57005 0.011539 -0.009199 0.011152
7.19620 7.42435 11.61971 0.017287 -0.011734 0.018115
9.25882 8.52801 12.56106 0.018018 0.011094 -0.006147
10.26478 8.46506 0.05976 0.003602 -0.008589 0.015232
11.26035 9.43143 0.08362 0.006765 0.014406 -0.006018
11.23164 10.48356 12.64278 0.004703 -0.018538 0.009148
10.19653 10.58897 11.71549 -0.002180 0.012528 -0.016640
9.21155 9.60923 11.66695 -0.010547 -0.014981 0.004370
12.58526 11.91848 0.42276 -0.000412 0.012873 0.011377
0.45334 12.04737 0.79937 0.018592 -0.005427 -0.005847
0.77117 12.44007 2.10474 -0.000220 0.005561 0.018731
13.21039 12.73699 2.99639 -0.000562 0.005946 0.004346
11.87635 12.71286 2.56691 -0.004262 -0.000461 -0.004860
11.55816 12.28940 1.29316 0.012590 -0.004871 -0.004981
12.55563 12.25463 5.28842 0.022915 0.016215 0.002627
12.60914 12.96761 6.56920 0.007879 -0.005849 -0.011356
0.19486 0.48150 6.50627 -0.008352 -0.010652 -0.009536
0.67824 0.53495 5.08222 0.012944 0.007459 -0.009101
0.61645 1.16679 7.64201 0.010052 0.003763 0.013720
13.31892 0.96118 8.79158 -0.004492 -0.003647 -0.033380
12.15271 0.20068 8.76343 0.021826 0.018880 0.017034
11.78534 12.82499 7.67344 -0.004386 -0.000938 -0.008858
11.45622 0.30696 10.05620 0.000860 0.010810 -0.004400
0.04698 1.48776 10.20610 0.009374 -0.026839 0.028813
11.92455 1.46429 12.21801 -0.007683 0.001050 -0.000386
10.57525 1.47691 12.61598 -0.008416 -0.000459 0.000186
10.21134 1.91987 0.41520 -0.003097 0.003402 0.016683
11.18435 2.38330 1.30238 -0.006995 -0.009712 -0.008286
12.52880 2.35107 0.92751 0.009647 0.003020 0.006557
12.90046 1.88272 13.14165 0.003418 0.000522 -0.000646
9.79074 3.36759 3.06317 -0.012855 0.005681 0.005240
8.84137 4.00819 2.25985 -0.002661 0.005542 -0.008786
7.77148 4.68475 2.85086 0.003193 -0.006867 -0.017031
7.64085 4.72369 4.23642 0.002534 0.011064 0.002145
8.58741 4.06952 5.03752 -0.006367 -0.000520 0.003034
9.65140 3.38966 4.45890 0.009555 -0.002723 0.006274
5.40515 5.34409 5.39893 0.010761 -0.002376 -0.012414
5.13192 6.48315 6.34785 -0.015410 -0.003826 0.011482
6.24185 7.33658 6.34227 -0.014697 -0.024373 -0.016417
7.18282 6.85099 5.31258 0.017698 0.001838 -0.011081
6.39143 8.41150 7.21414 -0.007137 0.011314 0.012394
5.32320 8.61454 8.07516 0.020245 -0.011894 -0.021659
4.16879 7.83042 8.03117 0.011796 0.004279 -0.000492
4.04024 6.73266 7.17920 0.003405 -0.025255 -0.024991
3.16855 8.44882 8.94298 -0.030222 -0.005347 0.012381
5.12550 9.70989 9.05244 0.004447 0.004366 0.014287
3.06296 10.73325 10.02070 -0.003655 0.012512 0.010129
1.70034 10.88558 9.74481 -0.015766 -0.018797 -0.007601
1.02918 12.05147 10.09940 0.014452 0.007475 0.005751
1.73284 13.12907 10.64352 -0.017584 -0.007250 -0.004043
3.06211 12.93709 11.03103 0.021764 -0.009259 0.002450
3.72047 11.74142 10.74654 -0.001903 -0.015238 -0.004185
1.49590 3.63380 10.05742 -0.008608 -0.013791 0.005674
0.09471 3.05928 10.21391 0.005517 0.010145 -0.014019
12.57036 3.57845 9.22522 -0.008134 0.001089 -0.001031
12.96946 4.28128 8.14089 0.004859 -0.006161 0.003334
0.90687 4.50900 7.86266 -0.015556 -0.002408 -0.018349
1.86305 4.16947 8.75649 0.006447 -0.000436 0.002659
11.07774 5.83197 7.92659 -0.000312 0.011690 0.002863
10.87314 6.95814 7.01290 -0.011805 -0.008646 0.021144
11.51840 6.67225 5.80137 0.014215 0.005727 -0.042322
12.30581 5.42876 5.98765 -0.007996 -0.001671 0.015789
11.39453 7.49661 4.68606 0.002014 -0.024001 0.020164
10.63513 8.64068 4.90192 0.017191 -0.020740 -0.014991
10.11263 8.97388 6.15301 -0.003889 -0.013648 0.043763
10.18969 8.14005 7.25534 0.006687 -0.009607 -0.020634
9.33287 10.21787 6.02757 0.006970 -0.002229 0.004745
10.10072 9.61919 3.92264 -0.005144 0.008553 -0.017407
8.61449 11.64125 4.14451 -0.017122 0.023446 -0.010417
7.82080 11.52498 3.00027 -0.008130 -0.005884 -0.012564
7.02530 12.59412 2.58990 0.002039 0.009833 0.009045
7.02825 0.37668 3.33834 -0.010861 0.007756 0.001834
7.86525 0.50562 4.45121 0.008282 -0.003828 0.004004
8.66055 12.85056 4.84897 0.008947 -0.009476 0.000752
5.58047 1.72636 1.94236 -0.004736 0.016681 -0.017786
4.39004 2.44980 2.04713 -0.007345 0.002881 0.005843
3.74786 2.85792 0.88197 -0.000621 0.002151 -0.025303
4.27462 2.53816 13.09764 0.001928 0.001983 -0.007819
5.46118 1.80977 13.01726 0.000158 -0.002673 0.005229
6.13450 1.41037 0.69970 -0.003360 -0.001753 0.014048
12.05897 6.84818 10.95369 0.002765 0.008270 0.003500
3.39985 8.44614 1.83240 0.000937 -0.001529 0.013329
6.18994 2.13720 8.83113 -0.006836 0.001375 -0.011345
8.39487 7.41169 12.37578 0.024467 0.009945 0.002202
13.39013 12.94995 4.39478 0.001702 0.001533 0.001855
12.28175 1.04604 10.90295 -0.006983 0.007598 -0.002934
6.71477 5.60036 4.88975 -0.012913 0.000563 0.012303
3.76939 9.61230 9.48703 -0.024288 0.009557 0.011051
12.04558 4.99648 7.33202 0.001451 0.012213 -0.013828
9.30865 10.52695 4.66544 -0.002772 0.016554 -0.015885
3.78355 11.03148 6.72001 0.001127 0.008470 0.002428
12.16573 4.83679 12.11998 0.000819 -0.001616 0.004180
12.53605 8.94631 10.06989 -0.009561 -0.007592 -0.004314
3.09277 6.19935 2.44089 -0.001638 0.007067 -0.005801
3.32728 10.44765 0.60530 -0.004309 -0.000478 -0.011273
12.26160 11.42643 12.63633 0.006901 0.000437 -0.008940
7.75813 1.02486 10.18065 0.003627 0.018626 0.020017
4.80042 3.81418 7.97783 0.010470 -0.007481 0.000945
9.75811 5.70956 13.28102 -0.000383 0.021550 0.012466
6.48834 8.39712 11.40706 -0.026498 0.007443 -0.010322
10.93857 2.75506 2.61601 0.011021 -0.003914 -0.009907
11.94556 11.22219 5.04583 -0.012515 -0.013834 0.000942
1.50953 1.26965 4.58084 -0.001499 -0.007064 0.006593
10.34354 13.25209 10.30071 -0.018543 -0.000044 0.014928
2.26009 3.70743 11.02617 0.007331 0.006839 0.002850
1.22996 1.01097 10.84881 0.003248 0.012521 -0.003571
4.70717 4.39423 5.11004 0.000082 0.016619 0.008896
8.17906 7.41020 4.87491 0.000613 -0.001092 -0.004695
2.02955 8.04614 9.15108 -0.002214 0.009162 0.014042
5.93520 10.55240 9.39355 0.002387 -0.015509 -0.013643
6.19927 1.44655 3.14594 0.011001 -0.012369 0.009766
10.52574 5.62703 9.00633 -0.007081 -0.000257 0.002015
13.06109 4.86793 5.21316 -0.009302 0.006231 -0.010709
8.77482 10.83661 6.93074 0.001513 -0.008579 0.014008
10.24252 9.63714 2.71473 -0.000213 0.002987 0.005997
1.35340 9.87266 11.91795 -0.001623 0.017101 -0.010790
1.03670 5.22958 0.46899 0.001374 -0.017093 0.014616
5.22999 10.31229 2.41333 0.014871 0.006425 -0.017218
5.38825 11.56974 4.55040 -0.008739 -0.013161 -0.004195
2.21348 9.16053 6.18658 -0.010770 -0.008667 -0.003213
2.06691 7.89142 4.05041 -0.012537 -0.009082 -0.004556
6.49318 11.49574 6.69432 -0.000578 0.003906 0.005518
7.51926 0.08519 7.70776 0.006902 -0.013490 -0.008686
3.61443 1.72439 8.50321 -0.007525 -0.003105 -0.002254
2.58023 13.08128 7.49496 -0.010810 0.001282 0.007855
5.37222 6.17513 9.69293 -0.012373 0.007068 -0.013529
8.93621 3.27344 11.85706 0.011503 0.003469 0.017984
10.28334 7.65575 0.78153 0.003943 0.012767 0.006210
12.03666 9.38623 0.84560 0.004600 -0.001004 0.002093
10.15586 11.43625 11.03425 0.004530 -0.004135 -0.007543
8.40913 9.69607 10.93581 -0.000502 0.010946 -0.010600
1.25083 11.78912 0.10274 0.000242 0.004492 0.001822
1.81255 12.47239 2.42579 0.009436 -0.002041 -0.002534
11.07809 13.00228 3.24996 0.007396 0.000331 -0.001848
10.51885 12.21795 0.97547 0.009122 0.006206 0.001094
1.48197 1.82618 7.61179 0.013201 0.004585 0.001832
10.92124 12.15901 7.70291 -0.004957 0.001193 0.003972
9.80839 1.10580 11.93854 0.000002 -0.006159 -0.000070
9.16355 1.88034 0.71180 0.005953 -0.003437 -0.002764
13.28737 2.66827 1.64518 -0.001349 -0.003971 -0.005306
0.48733 1.84530 12.88564 0.002526 -0.003489 0.001206
8.97386 4.04729 1.18200 -0.001062 -0.001451 0.005427
7.05265 5.21912 2.22795 0.000012 -0.004316 -0.006747
8.49532 4.11855 6.12502 0.001372 -0.001952 -0.001221
10.40306 2.88770 5.07045 -0.005721 0.006675 -0.001961
7.26470 9.06296 7.22550 0.008631 -0.000180 -0.004765
3.14536 6.11522 7.15870 -0.011305 0.001663 0.001279
1.12802 10.08468 9.28404 0.000173 0.000634 0.001188
13.43102 12.07620 9.93922 -0.009590 -0.010147 -0.003800
3.58849 0.33871 11.54493 -0.001796 -0.011072 0.001553
4.76019 11.62027 11.03596 0.012305 0.007679 0.015849
13.23435 3.35847 11.22351 0.007149 -0.006092 0.004858
11.51326 3.40910 9.42584 0.010449 -0.001716 0.007691
1.17826 4.98338 6.91908 0.000493 -0.007096 0.002474
2.91547 4.38327 8.57683 0.009283 0.004857 -0.005354
11.82812 7.24578 3.71781 -0.000463 0.001578 -0.011538
9.73678 8.38566 8.21578 -0.000779 -0.002892 0.013691
7.80173 10.58524 2.44884 -0.007032 0.004015 -0.001209
6.36978 12.47964 1.72843 -0.005510 -0.002777 -0.006623
7.84776 1.44151 5.00493 -0.000398 0.008864 0.002719
9.29250 12.94051 5.72943 0.004615 0.021686 0.019102
4.00238 2.69554 3.03658 -0.003367 0.010882 0.004630
2.82774 3.43824 0.95807 -0.015516 0.011857 0.001923
5.88120 1.53201 12.05068 -0.006099 -0.000089 -0.013028
7.07228 0.86146 0.62421 -0.002809 0.008073 -0.004275
11.27618 6.59592 10.34281 -0.017528 -0.005718 -0.011622
3.75611 2.86136 12.19738 -0.011133 0.000947 -0.002334
-----------------------------------------------------------------------------------
total drift: -0.027321 -0.018050 0.024639
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4151751593 eV
energy without entropy= -1428.4636640671 energy(sigma->0) = -1428.43133813
d Force = 0.2339880E-03[-0.300E-03, 0.768E-03] d Energy = 0.3098569E-03-0.759E-04
d Force = 0.3165260E+01[ 0.316E+01, 0.317E+01] d Ewald = 0.3165259E+01 0.944E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.3440917E-04 (-0.2772527E-02)
number of electron 692.0000029 magnetization
augmentation part 29.5266328 magnetization
free energy = -0.142841513847E+04 energy without entropy= -0.142846367899E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.4807622E-04 (-0.5971345E-04)
number of electron 692.0000029 magnetization
augmentation part 29.5265884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8889
0.8889
free energy = -0.142841518654E+04 energy without entropy= -0.142846371499E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) : 0.3431698E-05 (-0.1364654E-05)
number of electron 692.0000029 magnetization
augmentation part 29.5265884 magnetization
free energy = -0.142841518311E+04 energy without entropy= -0.142846371290E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1056 2 -55.1904 3 -55.2104 4 -57.1280 5 -55.0497
6 -55.2564 7 -55.2704 8 -55.1554 9 -57.1897 10 -57.2155
11 -55.3049 12 -54.3873 13 -54.2717 14 -55.8184 15 -54.3216
16 -54.4393 17 -55.6302 18 -54.2138 19 -54.3090 20 -55.3499
21 -54.3667 22 -54.2049 23 -57.3791 24 -55.4900 25 -55.4850
26 -57.4206 27 -55.3899 28 -55.4967 29 -55.4597 30 -55.3080
31 -57.3549 32 -57.4049 33 -55.2693 34 -54.0744 35 -54.0298
36 -55.3869 37 -53.8311 38 -54.0975 39 -55.5330 40 -54.0990
41 -54.2673 42 -55.2161 43 -54.2293 44 -54.0880 45 -57.2682
46 -55.2925 47 -55.3726 48 -57.2600 49 -55.2386 50 -55.4459
51 -55.2128 52 -55.1598 53 -56.9018 54 -57.4512 55 -55.3298
56 -54.1636 57 -54.2521 58 -55.6565 59 -54.1356 60 -54.2301
61 -55.9404 62 -54.3427 63 -54.5198 64 -55.3611 65 -54.6303
66 -54.4734 67 -57.1767 68 -55.3484 69 -55.3524 70 -57.2415
71 -55.1931 72 -55.2959 73 -55.3369 74 -55.2695 75 -57.2790
76 -57.1326 77 -55.2604 78 -54.1250 79 -54.1777 80 -55.7034
81 -54.0901 82 -54.1414 83 -56.4069 84 -54.9740 85 -54.9730
86 -55.9896 87 -55.1426 88 -54.5792 89 -57.8276 90 -55.5577
91 -55.5626 92 -57.6731 93 -55.3687 94 -55.3954 95 -55.3788
96 -55.3610 97 -57.3067 98 -57.2490 99 -55.3977 100 -54.4995
101 -54.3874 102 -55.8164 103 -54.2685 104 -54.4743 105 -55.4162
106 -53.7424 107 -53.8084 108 -53.6112 109 -53.9410 110 -54.0065
111 -70.2333 112 -70.5689 113 -70.8673 114 -70.8260 115 -70.6484
116 -70.5257 117 -70.5544 118 -70.6548 119 -71.1407 120 -70.7618
121 -77.2260 122 -75.8022 123 -75.7717 124 -75.8924 125 -75.9538
126 -76.8233 127 -76.0550 128 -76.1457 129 -76.1032 130 -76.1135
131 -77.2663 132 -76.0515 133 -75.8956 134 -75.4878 135 -75.7128
136 -77.1576 137 -75.8091 138 -75.9798 139 -75.9689 140 -75.8418
141 -77.0929 142 -76.6562 143 -76.4011 144 -76.0258 145 -75.9432
146 -37.9190 147 -38.0698 148 -37.5815 149 -37.5876 150 -37.7107
151 -37.7227 152 -37.4475 153 -37.4644 154 -37.7109 155 -37.6151
156 -38.3753 157 -38.1780 158 -37.2389 159 -37.3725 160 -36.9120
161 -37.2409 162 -37.2936 163 -37.3810 164 -37.5381 165 -37.3996
166 -38.2461 167 -38.0784 168 -37.2104 169 -37.6777 170 -37.3685
171 -37.3938 172 -37.5792 173 -37.6848 174 -37.9977 175 -37.8291
176 -38.1392 177 -38.2250 178 -37.2276 179 -37.6404 180 -37.3296
181 -37.1588 182 -37.8282 183 -38.0654 184 -38.1456 185 -37.7070
186 -38.2926 187 -38.3316 188 -37.6637 189 -37.7069 190 -37.5607
191 -37.7772 192 -36.8399 193 -37.0047 194 -37.3027 195 -37.5397
196 -39.8177 197 -36.7766
E-fermi : -0.3430 XC(G=0): -7.3921 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9506 2.00000
2 -22.6619 2.00000
3 -22.6463 2.00000
4 -22.5937 2.00000
5 -22.5907 2.00000
6 -22.5396 2.00000
7 -22.5361 2.00000
8 -22.5021 2.00000
9 -22.4212 2.00000
10 -22.4033 2.00000
11 -22.3597 2.00000
12 -22.3526 2.00000
13 -22.3120 2.00000
14 -22.2573 2.00000
15 -22.1856 2.00000
16 -22.0588 2.00000
17 -22.0465 2.00000
18 -21.9365 2.00000
19 -21.8862 2.00000
20 -21.8444 2.00000
21 -21.8371 2.00000
22 -21.8156 2.00000
23 -21.7596 2.00000
24 -21.6991 2.00000
25 -21.4500 2.00000
26 -20.2454 2.00000
27 -19.9266 2.00000
28 -19.8586 2.00000
29 -19.8526 2.00000
30 -19.7360 2.00000
31 -19.6979 2.00000
32 -19.6886 2.00000
33 -19.6639 2.00000
34 -19.6219 2.00000
35 -19.3443 2.00000
36 -18.1325 2.00000
37 -18.0709 2.00000
38 -17.9323 2.00000
39 -17.8992 2.00000
40 -17.7120 2.00000
41 -17.2492 2.00000
42 -17.0947 2.00000
43 -17.0789 2.00000
44 -16.9374 2.00000
45 -16.8623 2.00000
46 -16.8053 2.00000
47 -16.7255 2.00000
48 -16.6482 2.00000
49 -16.5510 2.00000
50 -16.3626 2.00000
51 -15.9845 2.00000
52 -15.9159 2.00000
53 -15.8221 2.00000
54 -15.7107 2.00000
55 -15.5797 2.00000
56 -15.3234 2.00000
57 -15.2422 2.00000
58 -15.2211 2.00000
59 -15.0370 2.00000
60 -14.9679 2.00000
61 -14.9498 2.00000
62 -14.7424 2.00000
63 -14.7120 2.00000
64 -14.6812 2.00000
65 -14.3808 2.00000
66 -14.2998 2.00000
67 -14.2518 2.00000
68 -14.1833 2.00000
69 -14.1546 2.00000
70 -14.1334 2.00000
71 -14.0461 2.00000
72 -13.9878 2.00000
73 -13.9443 2.00000
74 -13.9301 2.00000
75 -13.8826 2.00000
76 -13.8232 2.00000
77 -13.6660 2.00000
78 -13.6024 2.00000
79 -13.4455 2.00000
80 -13.3362 2.00000
81 -12.9995 2.00000
82 -12.8772 2.00000
83 -12.8522 2.00000
84 -12.7603 2.00000
85 -12.6149 2.00000
86 -12.5286 2.00000
87 -12.5170 2.00000
88 -12.4566 2.00000
89 -12.4008 2.00000
90 -12.2406 2.00000
91 -12.1349 2.00000
92 -11.9676 2.00000
93 -11.9405 2.00000
94 -11.7008 2.00000
95 -11.6718 2.00000
96 -11.5757 2.00000
97 -11.4244 2.00000
98 -11.4048 2.00000
99 -11.2786 2.00000
100 -11.1781 2.00000
101 -11.1313 2.00000
102 -11.0264 2.00000
103 -11.0016 2.00000
104 -10.9566 2.00000
105 -10.9351 2.00000
106 -10.8556 2.00000
107 -10.7934 2.00000
108 -10.6461 2.00000
109 -10.6120 2.00000
110 -10.5236 2.00000
111 -10.5027 2.00000
112 -10.4838 2.00000
113 -10.3757 2.00000
114 -10.3328 2.00000
115 -10.2918 2.00000
116 -10.2303 2.00000
117 -10.2236 2.00000
118 -10.1599 2.00000
119 -10.1388 2.00000
120 -10.0613 2.00000
121 -10.0111 2.00000
122 -9.9618 2.00000
123 -9.8749 2.00000
124 -9.7535 2.00000
125 -9.6658 2.00000
126 -9.5261 2.00000
127 -9.4237 2.00000
128 -9.3717 2.00000
129 -9.2785 2.00000
130 -9.1709 2.00000
131 -9.1310 2.00000
132 -9.0730 2.00000
133 -9.0512 2.00000
134 -8.9988 2.00000
135 -8.9100 2.00000
136 -8.8166 2.00000
137 -8.7745 2.00000
138 -8.7579 2.00000
139 -8.7406 2.00000
140 -8.6632 2.00000
141 -8.6540 2.00000
142 -8.4223 2.00000
143 -8.3571 2.00000
144 -8.3044 2.00000
145 -8.2380 2.00000
146 -8.1019 2.00000
147 -8.0644 2.00000
148 -8.0436 2.00000
149 -7.9799 2.00000
150 -7.8657 2.00000
151 -7.8244 2.00000
152 -7.8096 2.00000
153 -7.7550 2.00000
154 -7.7449 2.00000
155 -7.6732 2.00000
156 -7.6310 2.00000
157 -7.5870 2.00000
158 -7.5313 2.00000
159 -7.4853 2.00000
160 -7.3849 2.00000
161 -7.3477 2.00000
162 -7.3027 2.00000
163 -7.2578 2.00000
164 -7.1737 2.00000
165 -7.1513 2.00000
166 -7.1126 2.00000
167 -7.0991 2.00000
168 -7.0795 2.00000
169 -7.0760 2.00000
170 -7.0616 2.00000
171 -7.0084 2.00000
172 -6.9855 2.00000
173 -6.9732 2.00000
174 -6.9616 2.00000
175 -6.9206 2.00000
176 -6.8889 2.00000
177 -6.8683 2.00000
178 -6.8446 2.00000
179 -6.8105 2.00000
180 -6.7785 2.00000
181 -6.7682 2.00000
182 -6.7506 2.00000
183 -6.7020 2.00000
184 -6.6932 2.00000
185 -6.6430 2.00000
186 -6.6412 2.00000
187 -6.6148 2.00000
188 -6.5939 2.00000
189 -6.5445 2.00000
190 -6.5278 2.00000
191 -6.4761 2.00000
192 -6.4315 2.00000
193 -6.4128 2.00000
194 -6.3927 2.00000
195 -6.3529 2.00000
196 -6.3343 2.00000
197 -6.3298 2.00000
198 -6.3116 2.00000
199 -6.2907 2.00000
200 -6.2446 2.00000
201 -6.2261 2.00000
202 -6.1817 2.00000
203 -6.1499 2.00000
204 -6.1335 2.00000
205 -6.1028 2.00000
206 -6.0764 2.00000
207 -6.0657 2.00000
208 -6.0513 2.00000
209 -6.0049 2.00000
210 -5.9856 2.00000
211 -5.9605 2.00000
212 -5.9489 2.00000
213 -5.9041 2.00000
214 -5.8973 2.00000
215 -5.8706 2.00000
216 -5.8641 2.00000
217 -5.8459 2.00000
218 -5.8204 2.00000
219 -5.8091 2.00000
220 -5.7782 2.00000
221 -5.7543 2.00000
222 -5.7261 2.00000
223 -5.7077 2.00000
224 -5.6651 2.00000
225 -5.6447 2.00000
226 -5.6346 2.00000
227 -5.5926 2.00000
228 -5.5716 2.00000
229 -5.5288 2.00000
230 -5.5051 2.00000
231 -5.4855 2.00000
232 -5.4711 2.00000
233 -5.4688 2.00000
234 -5.4151 2.00000
235 -5.4062 2.00000
236 -5.3516 2.00000
237 -5.3295 2.00000
238 -5.3075 2.00000
239 -5.2810 2.00000
240 -5.2590 2.00000
241 -5.2356 2.00000
242 -5.2076 2.00000
243 -5.1903 2.00000
244 -5.1591 2.00000
245 -5.1393 2.00000
246 -5.1283 2.00000
247 -5.0706 2.00000
248 -5.0566 2.00000
249 -5.0437 2.00000
250 -5.0297 2.00000
251 -5.0086 2.00000
252 -4.9614 2.00000
253 -4.9284 2.00000
254 -4.9183 2.00000
255 -4.8879 2.00000
256 -4.8661 2.00000
257 -4.8021 2.00000
258 -4.7925 2.00000
259 -4.7703 2.00000
260 -4.7361 2.00000
261 -4.7205 2.00000
262 -4.6826 2.00000
263 -4.6464 2.00000
264 -4.5977 2.00000
265 -4.5814 2.00000
266 -4.5154 2.00000
267 -4.4378 2.00000
268 -4.3505 2.00000
269 -4.2979 2.00000
270 -4.2707 2.00000
271 -4.2471 2.00000
272 -4.1024 2.00000
273 -4.0992 2.00000
274 -4.0658 2.00000
275 -4.0353 2.00000
276 -3.9477 2.00000
277 -3.9435 2.00000
278 -3.8204 2.00000
279 -3.7635 2.00000
280 -3.6587 2.00000
281 -3.5579 2.00000
282 -3.5185 2.00000
283 -3.4087 2.00000
284 -3.3985 2.00000
285 -3.3758 2.00000
286 -3.3592 2.00000
287 -3.2250 2.00000
288 -3.0907 2.00000
289 -3.0170 2.00000
290 -2.9422 2.00000
291 -2.8905 2.00000
292 -2.8596 2.00000
293 -2.8303 2.00000
294 -2.8231 2.00000
295 -2.8032 2.00000
296 -2.7680 2.00000
297 -2.7357 2.00000
298 -2.7080 2.00000
299 -2.6947 2.00000
300 -2.6332 2.00000
301 -2.5904 2.00000
302 -2.5797 2.00000
303 -2.5527 2.00000
304 -2.5144 2.00000
305 -2.4662 2.00000
306 -2.4476 2.00000
307 -2.4262 2.00000
308 -2.3444 2.00000
309 -2.3297 2.00000
310 -2.3245 2.00000
311 -2.3061 2.00000
312 -2.2734 2.00000
313 -2.2537 2.00000
314 -2.2398 2.00000
315 -2.1885 2.00000
316 -2.1717 2.00000
317 -2.1375 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.130 -4.360 -0.449 -0.027 -0.316 -0.105 -0.003 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3823.34787 11.89411 -3002.25954 -195.61868 2251.54129 1113.44060
Hartree 5979.68983 9613.34387 6493.48660 -320.36702 1146.28619 202.83401
E(xc) -2773.21060 -2775.29777 -2772.87610 1.00989 5.78773 4.87502
Local -10793.83997-18358.08367-12187.15564 543.21857 -3326.20830 -1236.69240
n-local -1260.84407 -1259.57286 -1258.76248 -8.05361 -0.11295 -5.19811
augment 136.99868 139.25216 140.76435 -0.38681 2.28903 0.24632
Kinetic 11612.80985 11712.13750 11666.76886 -18.49837 -80.58317 -74.73296
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.9265966 -11.5091208 -15.2164039 1.3039746 -1.0001800 4.7724760
in kB -11.1502053 -7.5815039 -10.0236350 0.8589786 -0.6588573 3.1438149
external PRESSURE = -9.5851147 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.882E+01 0.503E+01 0.604E+02 0.853E-12 -.203E-12 -.675E-13 -.884E+01 -.505E+01 -.604E+02 -.180E-01 -.128E-01 0.136E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59581 5.95610 11.87150 -0.005175 -0.002150 0.003466
0.29413 6.65061 12.46696 -0.001356 0.015474 -0.005569
0.38484 7.92462 11.88780 -0.021945 -0.028747 -0.002381
12.77553 8.04123 10.85677 0.014606 0.010489 0.000584
1.30994 8.86557 12.32407 -0.008273 0.000205 -0.012060
2.12224 8.44786 13.37047 0.003734 -0.022042 0.005366
2.04546 7.16409 0.45927 0.009783 0.021038 -0.009147
1.13499 6.21495 0.01443 -0.020822 -0.017948 -0.010719
2.89594 7.13023 1.67438 0.017632 -0.018814 0.034147
3.01817 9.27454 0.74153 0.020562 0.012856 0.011306
3.65848 9.01960 3.10783 0.006004 -0.003395 -0.014778
4.59343 10.04197 3.25202 -0.003088 -0.002804 0.006619
4.67846 10.75054 4.45110 0.006340 0.008514 0.007793
3.82249 10.41271 5.49706 -0.015284 -0.023640 -0.014853
2.89097 9.37643 5.36022 0.001893 0.005252 0.004320
2.80879 8.67997 4.16944 -0.008112 -0.005844 -0.000225
4.46547 12.20455 7.01647 -0.031164 0.002281 0.010164
5.85304 12.30265 7.04353 0.015124 -0.006176 -0.004877
6.43612 0.02638 7.61730 0.016316 0.008002 0.007041
5.62613 1.03170 8.14498 -0.001820 -0.014017 -0.009730
4.23360 0.94127 8.07286 -0.007452 0.014128 0.009350
3.65721 13.22542 7.50291 0.015756 -0.008856 -0.004576
7.18199 2.04380 9.84094 -0.014601 -0.009430 -0.010930
7.30023 3.41085 10.41371 0.024139 0.021700 0.031068
6.34110 4.22723 9.80646 0.001648 0.000436 0.005129
5.65694 3.43552 8.76590 -0.014715 0.008184 -0.020564
6.13275 5.55493 10.16287 0.013810 0.012182 0.017861
7.00418 6.03347 11.13228 -0.018477 -0.010342 -0.019625
7.98386 5.22531 11.71435 -0.006660 0.008448 0.006334
8.15815 3.88337 11.39937 -0.013096 -0.005743 -0.001508
8.83575 6.07476 12.56971 0.005923 -0.006680 0.009101
7.19631 7.42413 11.61942 0.011635 -0.005895 0.016829
9.25891 8.52780 12.56095 0.016357 0.009802 -0.003058
10.26476 8.46470 0.05980 0.003663 -0.003540 0.011802
11.26019 9.43123 0.08364 0.008256 0.012955 -0.002357
11.23139 10.48337 12.64288 0.005653 -0.013422 0.003550
10.19625 10.58895 11.71552 -0.000775 0.008908 -0.013527
9.21138 9.60903 11.66704 -0.007353 -0.009660 0.001626
12.58504 11.91835 0.42288 0.004065 0.012234 0.005429
0.45319 12.04725 0.79935 0.016846 -0.003269 -0.001687
0.77103 12.44003 2.10475 0.000543 0.004823 0.014542
13.21023 12.73695 2.99635 0.000249 0.006125 0.006064
11.87618 12.71278 2.56693 -0.003188 0.000916 -0.003827
11.55800 12.28929 1.29324 0.010723 -0.004094 -0.005448
12.55563 12.25464 5.28843 0.019231 0.011648 0.001919
12.60913 12.96762 6.56920 0.005559 -0.006992 -0.010381
0.19478 0.48154 6.50621 -0.006473 -0.009203 -0.008323
0.67812 0.53499 5.08211 0.008597 0.002911 -0.004282
0.61642 1.16687 7.64197 0.009765 0.002518 0.009460
13.31887 0.96114 8.79141 -0.002788 -0.002197 -0.025472
12.15272 0.20068 8.76351 0.017637 0.013549 0.009348
11.78527 12.82493 7.67344 -0.002533 0.001528 -0.005965
11.45633 0.30680 10.05631 -0.003334 0.010797 -0.003358
0.04706 1.48752 10.20606 0.005251 -0.017634 0.025664
11.92455 1.46435 12.21802 -0.007074 0.000211 -0.001520
10.57523 1.47706 12.61595 -0.009340 -0.000900 0.000521
10.21130 1.91998 0.41523 -0.003058 0.001820 0.013325
11.18430 2.38332 1.30239 -0.004312 -0.008643 -0.006400
12.52881 2.35116 0.92756 0.007832 0.001532 0.004132
12.90046 1.88282 13.14165 0.004295 0.000605 0.000206
9.79068 3.36762 3.06322 -0.010284 0.004116 0.005847
8.84134 4.00827 2.25992 -0.002752 0.004543 -0.007906
7.77149 4.68483 2.85090 0.001175 -0.005546 -0.014917
7.64089 4.72378 4.23651 0.003005 0.009181 0.000721
8.58745 4.06951 5.03756 -0.006138 -0.000163 0.004614
9.65144 3.38959 4.45896 0.006402 -0.000508 0.004994
5.40527 5.34417 5.39912 0.008985 -0.002730 -0.012783
5.13201 6.48319 6.34808 -0.013195 -0.005564 0.007025
6.24196 7.33657 6.34234 -0.014787 -0.018184 -0.011797
7.18291 6.85095 5.31268 0.016266 0.003749 -0.009481
6.39156 8.41170 7.21419 -0.004062 0.005428 0.005855
5.32334 8.61469 8.07505 0.014916 -0.010621 -0.017031
4.16888 7.83064 8.03112 0.009922 -0.000558 -0.002147
4.04032 6.73265 7.17927 0.001041 -0.019824 -0.019386
3.16858 8.44914 8.94291 -0.023899 -0.006386 0.010724
5.12560 9.71004 9.05238 0.002419 0.002045 0.013186
3.06292 10.73334 10.02050 -0.007801 0.012071 0.010360
1.70021 10.88555 9.74465 -0.011037 -0.014494 -0.003943
1.02922 12.05155 10.09931 0.009396 0.004868 0.004605
1.73284 13.12917 10.64339 -0.010985 -0.007616 -0.001267
3.06224 12.93713 11.03091 0.015825 -0.009497 0.001374
3.72044 11.74140 10.74630 0.001528 -0.011932 -0.000829
1.49570 3.63363 10.05739 -0.007187 -0.010092 0.005240
0.09452 3.05930 10.21371 0.005092 0.006350 -0.010217
12.57019 3.57845 9.22507 -0.006210 0.001011 -0.000745
12.96944 4.28142 8.14089 0.004449 -0.005959 0.001645
0.90683 4.50908 7.86262 -0.013556 -0.003860 -0.013563
1.86300 4.16947 8.75652 0.005311 -0.000806 0.001596
11.07776 5.83228 7.92668 -0.000974 0.008889 0.003535
10.87303 6.95826 7.01295 -0.010288 -0.006919 0.015583
11.51838 6.67244 5.80130 0.011756 0.002746 -0.032020
12.30581 5.42910 5.98775 -0.007698 -0.003636 0.014819
11.39455 7.49666 4.68608 0.003228 -0.022071 0.012252
10.63514 8.64068 4.90188 0.014732 -0.018991 -0.008771
10.11260 8.97392 6.15309 -0.002205 -0.012880 0.034745
10.18956 8.14017 7.25535 0.005632 -0.011485 -0.011972
9.33285 10.21783 6.02753 0.005456 -0.000653 0.008798
10.10066 9.61915 3.92268 -0.004280 0.007854 -0.013135
8.61448 11.64104 4.14441 -0.016341 0.023401 -0.009489
7.82093 11.52463 3.00009 -0.008136 -0.000946 -0.009161
7.02544 12.59387 2.58994 -0.001392 0.009175 0.004760
7.02833 0.37639 3.33841 -0.008848 0.009987 0.004708
7.86535 0.50542 4.45133 0.007331 -0.003160 0.002821
8.66065 12.85026 4.84893 0.008655 -0.005617 0.002992
5.58062 1.72611 1.94237 -0.004794 0.017788 -0.015287
4.39018 2.44954 2.04723 -0.007529 0.003918 0.002339
3.74797 2.85776 0.88204 -0.001989 0.003851 -0.023596
4.27482 2.53813 13.09772 0.000210 0.001826 -0.008619
5.46135 1.80968 13.01735 -0.001321 -0.001526 0.003077
6.13467 1.41015 0.69973 -0.005686 0.000000 0.014604
12.05902 6.84823 10.95359 0.000519 0.004913 0.003656
3.39977 8.44632 1.83254 0.000489 -0.004212 0.010389
6.18983 2.13708 8.83127 -0.004942 0.003785 -0.011636
8.39503 7.41157 12.37537 0.020555 0.008961 0.004804
13.39001 12.94991 4.39476 0.003237 0.002625 0.000795
12.28177 1.04596 10.90295 -0.004715 0.008922 -0.000516
6.71485 5.60041 4.88992 -0.013429 -0.002690 0.009174
3.76939 9.61257 9.48690 -0.021392 0.004026 0.010077
12.04570 4.99687 7.33214 -0.000441 0.008986 -0.015165
9.30855 10.52682 4.66545 -0.001296 0.016714 -0.015737
3.78369 11.03163 6.71989 -0.001789 0.007901 0.007726
12.16598 4.83679 12.11971 -0.001655 -0.002184 0.008396
12.53587 8.94633 10.06995 -0.006305 -0.004132 -0.006331
3.09297 6.19960 2.44087 -0.002804 -0.005086 0.000924
3.32725 10.44774 0.60535 -0.003679 0.002149 -0.012631
12.26143 11.42631 12.63633 0.006493 0.000727 -0.005254
7.75850 1.02507 10.18057 -0.000276 0.014989 0.019776
4.80037 3.81394 7.97798 0.004223 -0.002003 -0.006488
9.75807 5.70951 13.28072 0.006528 0.018932 0.019672
6.48815 8.39682 11.40682 -0.019311 0.005019 -0.006322
10.93852 2.75502 2.61603 0.010811 -0.002869 -0.009867
11.94546 11.22214 5.04591 -0.008682 -0.008629 0.001180
1.50932 1.26961 4.58075 0.006296 -0.001087 0.003216
10.34371 13.25177 10.30109 -0.017289 0.004261 0.008597
2.25983 3.70711 11.02623 0.008847 0.009302 0.000935
1.23005 1.01110 10.84856 0.003298 0.008632 0.000764
4.70716 4.39440 5.11024 0.001214 0.014520 0.006237
8.17913 7.41019 4.87507 0.001687 -0.000526 -0.007553
2.02961 8.04656 9.15101 -0.008233 0.001654 0.014917
5.93537 10.55238 9.39352 0.002045 -0.012088 -0.011703
6.19931 1.44627 3.14605 0.010696 -0.009574 0.007535
10.52568 5.62745 9.00642 -0.005131 -0.005390 -0.000209
13.06109 4.86833 5.21322 -0.008586 0.001372 -0.011009
8.77485 10.83650 6.93084 0.002696 -0.008549 0.008725
10.24253 9.63714 2.71486 -0.000060 0.003296 -0.001182
1.35339 9.87285 11.91784 -0.001486 0.017115 -0.010432
1.03680 5.22956 0.46901 0.000933 -0.018202 0.014760
5.23001 10.31227 2.41323 0.013812 0.006108 -0.015865
5.38834 11.56988 4.55021 -0.005639 -0.009499 -0.003218
2.21366 9.16070 6.18670 -0.011731 -0.008534 -0.001206
2.06688 7.89129 4.05071 -0.011608 -0.007879 -0.004625
6.49347 11.49594 6.69443 -0.000556 0.002478 0.004477
7.51924 0.08541 7.70779 0.007759 -0.013047 -0.008150
3.61410 1.72453 8.50318 -0.005792 -0.004685 -0.002856
2.58020 13.08139 7.49494 -0.006749 0.000933 0.007116
5.37191 6.17502 9.69278 -0.008412 0.004901 -0.010922
8.93646 3.27337 11.85702 0.008310 0.005038 0.015779
10.28344 7.65538 0.78144 0.003440 0.011607 0.007370
12.03643 9.38607 0.84577 0.004269 -0.000440 0.000536
10.15540 11.43632 11.03437 0.005297 -0.004550 -0.007277
8.40895 9.69582 10.93590 -0.000712 0.010744 -0.010455
1.25061 11.78901 0.10273 0.001651 0.004260 0.000547
1.81246 12.47247 2.42566 0.009006 -0.002128 -0.001975
11.07798 13.00231 3.24999 0.007179 0.000279 -0.001642
10.51871 12.21784 0.97559 0.008177 0.006284 0.000581
1.48184 1.82639 7.61170 0.013277 0.004235 0.002158
10.92117 12.15889 7.70306 -0.003596 0.002105 0.003220
9.80833 1.10596 11.93848 0.001048 -0.005749 0.000781
9.16351 1.88040 0.71176 0.005383 -0.003186 -0.002293
13.28736 2.66833 1.64522 -0.000808 -0.003590 -0.004667
0.48736 1.84543 12.88565 0.001889 -0.003487 0.001234
8.97371 4.04731 1.18212 -0.000211 -0.001350 0.003151
7.05267 5.21929 2.22803 0.000442 -0.004855 -0.006506
8.49545 4.11860 6.12511 0.001109 -0.002084 -0.002647
10.40299 2.88757 5.07055 -0.004528 0.006229 -0.001859
7.26494 9.06310 7.22551 0.006677 -0.001103 -0.004617
3.14534 6.11527 7.15896 -0.009794 0.001978 0.000525
1.12784 10.08466 9.28407 -0.000459 -0.000115 0.000383
13.43096 12.07614 9.93911 -0.006419 -0.009179 -0.002899
3.58871 0.33865 11.54489 -0.002227 -0.011048 0.001282
4.76022 11.62028 11.03574 0.010671 0.007251 0.015105
13.23403 3.35829 11.22341 0.008255 -0.005891 0.002774
11.51308 3.40908 9.42563 0.010340 -0.001466 0.007739
1.17829 4.98356 6.91919 0.000628 -0.006428 0.000628
2.91548 4.38323 8.57691 0.008292 0.004777 -0.005126
11.82822 7.24591 3.71772 -0.001717 0.001870 -0.008331
9.73662 8.38577 8.21598 0.001619 -0.003855 0.008111
7.80187 10.58496 2.44866 -0.007016 0.003111 -0.001774
6.36990 12.47937 1.72839 -0.004219 -0.001592 -0.004514
7.84798 1.44140 5.00520 -0.000876 0.004960 -0.000363
9.29263 12.94022 5.72949 0.003093 0.020715 0.016223
4.00248 2.69528 3.03664 -0.003258 0.010852 0.005402
2.82773 3.43811 0.95822 -0.012291 0.010007 0.001406
5.88133 1.53205 12.05068 -0.006032 -0.000112 -0.012399
7.07237 0.86126 0.62415 -0.000984 0.007033 -0.004046
11.27604 6.59597 10.34266 -0.011815 -0.004228 -0.007255
3.75625 2.86144 12.19745 -0.009763 0.000180 -0.000937
-----------------------------------------------------------------------------------
total drift: -0.033705 -0.030612 0.029373
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4151831109 eV
energy without entropy= -1428.4637128973 energy(sigma->0) = -1428.43135971
d Force = 0.2724432E-04[-0.298E-04, 0.843E-04] d Energy = 0.7951676E-05 0.193E-04
d Force =-0.8889018E+00[-0.889E+00,-0.889E+00] d Ewald =-0.8889020E+00 0.243E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.3939745E-03 (-0.9041736E-02)
number of electron 692.0000029 magnetization
augmentation part 29.5262826 magnetization
free energy = -0.142841558052E+04 energy without entropy= -0.142846408165E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1607278E-03 (-0.2041654E-03)
number of electron 692.0000029 magnetization
augmentation part 29.5264783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9050
0.9050
free energy = -0.142841574125E+04 energy without entropy= -0.142846419127E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.1082571E-04 (-0.5760661E-05)
number of electron 692.0000029 magnetization
augmentation part 29.5261248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4030
0.9804 1.8256
free energy = -0.142841573042E+04 energy without entropy= -0.142846418082E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) : 0.1012289E-05 (-0.2186488E-05)
number of electron 692.0000029 magnetization
augmentation part 29.5261248 magnetization
free energy = -0.142841572941E+04 energy without entropy= -0.142846412984E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1054 2 -55.1900 3 -55.2101 4 -57.1283 5 -55.0501
6 -55.2561 7 -55.2702 8 -55.1555 9 -57.1913 10 -57.2172
11 -55.3063 12 -54.3886 13 -54.2729 14 -55.8187 15 -54.3233
16 -54.4402 17 -55.6299 18 -54.2136 19 -54.3090 20 -55.3498
21 -54.3664 22 -54.2045 23 -57.3791 24 -55.4892 25 -55.4846
26 -57.4210 27 -55.3890 28 -55.4962 29 -55.4597 30 -55.3073
31 -57.3552 32 -57.4048 33 -55.2693 34 -54.0741 35 -54.0295
36 -55.3869 37 -53.8312 38 -54.0978 39 -55.5331 40 -54.0992
41 -54.2673 42 -55.2162 43 -54.2292 44 -54.0879 45 -57.2682
46 -55.2928 47 -55.3729 48 -57.2601 49 -55.2389 50 -55.4460
51 -55.2132 52 -55.1602 53 -56.9028 54 -57.4519 55 -55.3300
56 -54.1635 57 -54.2519 58 -55.6563 59 -54.1353 60 -54.2300
61 -55.9404 62 -54.3430 63 -54.5199 64 -55.3614 65 -54.6304
66 -54.4735 67 -57.1762 68 -55.3476 69 -55.3520 70 -57.2423
71 -55.1925 72 -55.2953 73 -55.3368 74 -55.2688 75 -57.2795
76 -57.1325 77 -55.2606 78 -54.1252 79 -54.1780 80 -55.7033
81 -54.0903 82 -54.1419 83 -56.4074 84 -54.9751 85 -54.9737
86 -55.9903 87 -55.1429 88 -54.5796 89 -57.8280 90 -55.5574
91 -55.5623 92 -57.6724 93 -55.3678 94 -55.3957 95 -55.3786
96 -55.3604 97 -57.3069 98 -57.2482 99 -55.3963 100 -54.4983
101 -54.3859 102 -55.8151 103 -54.2666 104 -54.4734 105 -55.4157
106 -53.7429 107 -53.8085 108 -53.6108 109 -53.9412 110 -54.0065
111 -70.2336 112 -70.5709 113 -70.8670 114 -70.8259 115 -70.6491
116 -70.5269 117 -70.5539 118 -70.6537 119 -71.1408 120 -70.7599
121 -77.2245 122 -75.8017 123 -75.7721 124 -75.8945 125 -75.9560
126 -76.8226 127 -76.0554 128 -76.1463 129 -76.1024 130 -76.1121
131 -77.2655 132 -76.0502 133 -75.8950 134 -75.4880 135 -75.7127
136 -77.1571 137 -75.8090 138 -75.9818 139 -75.9695 140 -75.8430
141 -77.0911 142 -76.6566 143 -76.3987 144 -76.0269 145 -75.9426
146 -37.9164 147 -38.0680 148 -37.5795 149 -37.5878 150 -37.7104
151 -37.7232 152 -37.4483 153 -37.4654 154 -37.7135 155 -37.6146
156 -38.3739 157 -38.1770 158 -37.2383 159 -37.3734 160 -36.9139
161 -37.2402 162 -37.2948 163 -37.3812 164 -37.5378 165 -37.3986
166 -38.2459 167 -38.0785 168 -37.2115 169 -37.6786 170 -37.3693
171 -37.3946 172 -37.5800 173 -37.6855 174 -37.9991 175 -37.8297
176 -38.1386 177 -38.2260 178 -37.2292 179 -37.6402 180 -37.3306
181 -37.1594 182 -37.8295 183 -38.0668 184 -38.1458 185 -37.7073
186 -38.2922 187 -38.3309 188 -37.6621 189 -37.7063 190 -37.5611
191 -37.7776 192 -36.8399 193 -37.0054 194 -37.3016 195 -37.5378
196 -39.8184 197 -36.7783
E-fermi : -0.3427 XC(G=0): -7.3921 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9502 2.00000
2 -22.6606 2.00000
3 -22.6431 2.00000
4 -22.5921 2.00000
5 -22.5903 2.00000
6 -22.5369 2.00000
7 -22.5351 2.00000
8 -22.5006 2.00000
9 -22.4189 2.00000
10 -22.4017 2.00000
11 -22.3610 2.00000
12 -22.3549 2.00000
13 -22.3119 2.00000
14 -22.2571 2.00000
15 -22.1852 2.00000
16 -22.0594 2.00000
17 -22.0435 2.00000
18 -21.9368 2.00000
19 -21.8839 2.00000
20 -21.8474 2.00000
21 -21.8385 2.00000
22 -21.8178 2.00000
23 -21.7583 2.00000
24 -21.6986 2.00000
25 -21.4495 2.00000
26 -20.2447 2.00000
27 -19.9251 2.00000
28 -19.8566 2.00000
29 -19.8493 2.00000
30 -19.7362 2.00000
31 -19.6983 2.00000
32 -19.6918 2.00000
33 -19.6635 2.00000
34 -19.6205 2.00000
35 -19.3453 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3824.84700 10.14975 -3001.36538 -195.03508 2250.92235 1112.78571
Hartree 5978.21707 9611.91680 6494.13862 -320.29634 1146.23832 202.49671
E(xc) -2773.19776 -2775.28569 -2772.86117 1.01226 5.78562 4.87371
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n-local -1260.82463 -1259.55022 -1258.74155 -8.05767 -0.11208 -5.18870
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Kinetic 11612.71873 11712.04115 11666.68106 -18.56593 -80.50758 -74.74802
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.9868570 -11.5864202 -15.2951579 1.3164273 -1.0324945 4.7224667
in kB -11.1899011 -7.6324240 -10.0755133 0.8671817 -0.6801442 3.1108719
external PRESSURE = -9.6326128 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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0.289E+02 -.351E+02 -.115E+02 -.322E+02 0.393E+02 0.138E+02 0.333E+01 -.424E+01 -.228E+01 0.744E-06 0.109E-03 -.649E-04
0.442E+02 0.130E+01 0.175E+02 -.500E+02 -.212E+01 -.175E+02 0.579E+01 0.825E+00 0.236E-01 0.252E-03 -.679E-04 -.124E-03
0.395E+02 -.228E+02 0.234E+01 -.437E+02 0.261E+02 -.490E+01 0.415E+01 -.337E+01 0.255E+01 -.233E-03 -.161E-03 -.136E-03
-.235E+02 0.311E+02 -.247E+02 0.278E+02 -.344E+02 0.272E+02 -.428E+01 0.331E+01 -.250E+01 -.314E-03 0.125E-04 -.114E-04
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0.324E+02 -.243E+02 0.331E+02 -.326E+02 0.290E+02 -.369E+02 0.263E+00 -.469E+01 0.373E+01 -.432E-03 0.255E-03 -.502E-03
0.403E+02 -.270E+02 0.350E+02 -.447E+02 0.276E+02 -.389E+02 0.439E+01 -.576E+00 0.393E+01 -.378E-03 0.187E-04 -.249E-03
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0.452E+02 -.281E+02 -.235E+02 -.496E+02 0.297E+02 0.270E+02 0.432E+01 -.154E+01 -.357E+01 -.550E-03 0.135E-03 0.309E-03
0.752E+02 -.180E+01 0.929E+01 -.808E+02 0.142E+01 -.110E+02 0.559E+01 0.392E+00 0.167E+01 -.745E-03 0.240E-03 0.304E-03
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0.480E+02 0.326E+02 -.611E+01 -.527E+02 -.362E+02 0.633E+01 0.469E+01 0.361E+01 -.217E+00 -.137E-03 -.118E-03 -.634E-04
0.657E+02 0.177E+02 0.125E+02 -.699E+02 -.199E+02 -.163E+02 0.417E+01 0.216E+01 0.376E+01 -.402E-03 0.144E-03 -.161E-03
0.654E+02 0.125E+02 -.857E+01 -.710E+02 -.127E+02 0.101E+02 0.557E+01 0.238E+00 -.156E+01 -.606E-03 0.106E-03 0.132E-03
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0.115E+02 -.722E+01 0.420E+02 -.107E+02 0.753E+01 -.479E+02 -.771E+00 -.313E+00 0.589E+01 -.477E-03 0.102E-03 -.309E-05
0.483E+02 -.340E+02 0.471E+02 -.521E+02 0.368E+02 -.504E+02 0.385E+01 -.283E+01 0.331E+01 -.449E-03 -.338E-04 0.910E-04
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0.555E+02 0.318E+02 0.187E+02 -.604E+02 -.352E+02 -.189E+02 0.486E+01 0.338E+01 0.118E+00 0.252E-03 0.185E-03 -.954E-04
0.412E+02 0.309E+02 0.391E+02 -.444E+02 -.354E+02 -.415E+02 0.322E+01 0.445E+01 0.246E+01 0.225E-03 -.119E-03 -.108E-03
0.476E+02 0.297E+02 0.115E+02 -.535E+02 -.298E+02 -.124E+02 0.589E+01 0.272E-01 0.832E+00 0.450E-03 -.114E-03 -.227E-03
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0.603E+01 -.259E+02 -.574E+02 -.773E+01 0.275E+02 0.626E+02 0.171E+01 -.165E+01 -.518E+01 0.145E-03 0.192E-03 -.141E-04
0.734E+02 0.117E+02 0.534E-01 -.791E+02 -.125E+02 0.107E+01 0.573E+01 0.815E+00 -.111E+01 -.224E-03 0.878E-04 -.231E-03
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0.243E+02 -.178E+02 -.570E+02 -.267E+02 0.192E+02 0.623E+02 0.242E+01 -.138E+01 -.521E+01 -.146E-03 0.927E-04 -.190E-03
0.228E+02 0.498E+02 0.548E+02 -.229E+02 -.549E+02 -.578E+02 0.389E-01 0.504E+01 0.299E+01 -.368E-03 -.118E-03 0.251E-03
0.380E+02 0.217E+02 0.613E+02 -.415E+02 -.223E+02 -.659E+02 0.353E+01 0.628E+00 0.464E+01 -.214E-03 0.262E-03 0.378E-03
0.198E+00 -.457E+02 -.372E+02 -.324E+00 0.508E+02 0.402E+02 0.127E+00 -.507E+01 -.295E+01 -.431E-03 -.261E-03 -.375E-03
-.278E+02 -.339E+02 -.467E+02 0.312E+02 0.344E+02 0.515E+02 -.335E+01 -.470E+00 -.478E+01 -.312E-03 -.221E-03 -.186E-03
0.381E+02 -.156E+02 -.444E+02 -.402E+02 0.170E+02 0.498E+02 0.209E+01 -.135E+01 -.535E+01 0.663E-03 -.287E-03 -.242E-03
0.439E+02 -.290E+02 -.179E+02 -.487E+02 0.321E+02 0.183E+02 0.484E+01 -.309E+01 -.429E+00 0.534E-03 -.549E-04 0.126E-03
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0.565E+02 0.224E+01 0.319E+02 -.621E+02 -.409E+01 -.362E+02 0.559E+01 0.184E+01 0.433E+01 0.615E-04 -.165E-03 -.165E-03
0.909E+01 -.180E+02 0.176E+02 -.120E+02 0.199E+02 -.225E+02 0.290E+01 -.182E+01 0.486E+01 0.346E-03 -.133E-03 0.515E-03
-----------------------------------------------------------------------------------------------
0.872E+01 0.505E+01 0.604E+02 0.771E-12 0.579E-12 -.782E-12 -.874E+01 -.507E+01 -.604E+02 -.131E-01 -.898E-02 0.242E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59539 5.95604 11.87175 -0.003124 -0.003123 0.003849
0.29373 6.65057 12.46691 0.002167 0.004846 0.004259
0.38444 7.92427 11.88776 -0.005171 -0.009019 0.001286
12.77560 8.04122 10.85679 0.007497 0.008216 -0.003656
1.30985 8.86522 12.32398 -0.006175 0.001139 -0.008445
2.12249 8.44755 13.37051 -0.002364 -0.010948 -0.006946
2.04567 7.16409 0.45915 0.000172 -0.001244 -0.005892
1.13471 6.21484 0.01425 -0.010084 -0.012553 -0.001698
2.89614 7.12987 1.67465 0.006755 -0.011709 0.013753
3.01852 9.27444 0.74155 0.011781 0.002720 0.003475
3.65853 9.01946 3.10743 0.002576 -0.003225 -0.002997
4.59327 10.04179 3.25202 0.008363 0.005603 -0.000117
4.67819 10.75027 4.45128 0.008943 0.006273 -0.002004
3.82216 10.41222 5.49687 -0.009022 -0.005887 0.006223
2.89080 9.37628 5.36002 -0.009622 -0.005384 0.005998
2.80876 8.68000 4.16909 -0.009778 -0.008316 0.000097
4.46501 12.20432 7.01662 -0.005602 0.001623 0.007130
5.85301 12.30247 7.04353 -0.000248 -0.001962 -0.002338
6.43631 0.02620 7.61724 0.011304 -0.000290 0.001634
5.62625 1.03148 8.14471 -0.000446 -0.002297 -0.003225
4.23378 0.94118 8.07290 -0.004009 0.002004 0.002317
3.65723 13.22521 7.50300 0.007867 -0.001131 -0.000069
7.18174 2.04370 9.84093 -0.011309 0.002188 -0.005495
7.30041 3.41107 10.41410 0.004296 0.009955 0.008559
6.34129 4.22748 9.80662 0.001261 -0.004342 0.000878
5.65698 3.43583 8.76553 -0.003542 0.008173 -0.008186
6.13304 5.55518 10.16326 0.001038 0.008657 0.004426
7.00396 6.03367 11.13264 -0.003987 -0.002800 -0.004014
7.98359 5.22550 11.71487 -0.004328 0.007910 0.007258
8.15785 3.88356 11.39962 -0.000491 -0.002382 0.011204
8.83565 6.07483 12.57036 0.013132 -0.004281 0.013458
7.19627 7.42440 11.62007 0.004308 0.004593 0.011245
9.25896 8.52826 12.56109 0.016966 0.004730 -0.000683
10.26484 8.46522 0.05989 0.006838 0.002014 0.010538
11.26053 9.43170 0.08358 0.002239 0.002134 -0.000510
11.23185 10.48352 12.64277 0.001829 -0.008375 -0.001147
10.19669 10.58908 11.71532 -0.001675 0.000634 -0.008516
9.21156 9.60923 11.66692 -0.004522 -0.002630 -0.001023
12.58544 11.91870 0.42276 0.005860 0.008685 0.005094
0.45364 12.04740 0.79937 0.010166 -0.001153 0.001396
0.77126 12.44015 2.10491 0.003642 0.003294 0.011535
13.21048 12.73709 2.99649 -0.003399 0.005151 0.000534
11.87640 12.71292 2.56684 0.002824 -0.000264 -0.004064
11.55838 12.28941 1.29305 0.008003 -0.000673 -0.000338
12.55586 12.25477 5.28844 0.008481 -0.005962 -0.005775
12.60921 12.96752 6.56908 0.005435 -0.003628 -0.003611
0.19483 0.48137 6.50620 0.001507 -0.000731 -0.001117
0.67841 0.53496 5.08224 0.011553 0.006869 -0.007444
0.61658 1.16678 7.64214 0.009847 -0.000915 -0.001297
13.31892 0.96117 8.79136 0.002554 0.003897 -0.013342
12.15292 0.20084 8.76349 0.006595 0.007114 0.006142
11.78535 12.82504 7.67337 -0.000388 0.003177 -0.004473
11.45612 0.30718 10.05610 -0.007251 0.007049 -0.001626
0.04699 1.48769 10.20643 0.009495 -0.023989 0.014418
11.92447 1.46425 12.21798 -0.006920 0.002584 0.003762
10.57514 1.47681 12.61600 -0.003381 0.001327 0.004613
10.21132 1.91983 0.41535 -0.001714 -0.000513 0.006643
11.18433 2.38319 1.30230 -0.000925 -0.007791 -0.003945
12.52889 2.35103 0.92754 0.004297 -0.000387 0.000096
12.90052 1.88266 13.14165 -0.000985 0.000290 0.000029
9.79066 3.36763 3.06322 -0.006084 0.002890 0.000679
8.84135 4.00820 2.25971 -0.000486 0.002558 -0.004743
7.77149 4.68464 2.85065 0.000933 -0.004529 -0.008098
7.64086 4.72375 4.23637 0.000911 0.007913 -0.001639
8.58732 4.06952 5.03755 -0.003801 -0.000837 -0.003469
9.65145 3.38970 4.45892 0.003414 0.000814 0.002980
5.40519 5.34401 5.39866 0.010405 0.007965 -0.004940
5.13170 6.48306 6.34781 -0.005036 -0.008522 -0.000661
6.24161 7.33637 6.34209 -0.006739 -0.009792 -0.010048
7.18296 6.85106 5.31241 -0.000803 -0.004870 -0.004288
6.39130 8.41145 7.21418 0.000381 0.001113 -0.002051
5.32329 8.61432 8.07501 0.005683 -0.003998 -0.005188
4.16886 7.83028 8.03117 0.004191 -0.002787 -0.002596
4.04021 6.73243 7.17893 -0.003473 -0.013364 -0.011355
3.16825 8.44856 8.94315 -0.012682 0.000460 0.009238
5.12547 9.70983 9.05264 -0.004605 -0.008579 0.005686
3.06289 10.73335 10.02094 -0.005811 -0.000146 0.004137
1.70028 10.88542 9.74485 -0.010443 -0.007963 -0.001150
1.02927 12.05148 10.09950 0.002551 -0.000408 0.001231
1.73271 13.12893 10.64358 -0.003970 -0.000757 0.002510
3.06222 12.93695 11.03111 0.009214 -0.008663 -0.000628
3.72051 11.74129 10.74667 0.003261 -0.009177 0.001287
1.49593 3.63377 10.05750 -0.000800 -0.008826 0.003437
0.09488 3.05934 10.21391 0.002162 0.007483 -0.008587
12.57039 3.57847 9.22530 -0.001238 0.000750 -0.000517
12.96953 4.28112 8.14090 -0.001866 -0.002027 -0.002848
0.90672 4.50891 7.86252 -0.003042 -0.006407 -0.008254
1.86313 4.16946 8.75649 -0.001646 0.000622 -0.003243
11.07771 5.83190 7.92659 -0.000957 0.009028 0.001791
10.87309 6.95799 7.01306 -0.000219 -0.013314 0.000349
11.51855 6.67217 5.80103 0.005845 -0.005462 -0.005528
12.30571 5.42853 5.98776 -0.000973 -0.002734 -0.000269
11.39456 7.49631 4.68620 0.003902 -0.014956 -0.000765
10.63531 8.64045 4.90183 0.002589 -0.006367 0.000090
10.11262 8.97370 6.15338 0.002508 -0.004770 0.005960
10.18984 8.13984 7.25519 -0.000976 -0.009171 0.001915
9.33295 10.21788 6.02770 0.007803 -0.003046 -0.004873
10.10070 9.61931 3.92246 -0.003952 0.005526 -0.005447
8.61430 11.64166 4.14446 -0.009844 0.009501 -0.008876
7.82063 11.52517 3.00026 -0.008685 -0.000536 -0.010481
7.02520 12.59438 2.58993 -0.000822 0.008263 0.005584
7.02811 0.37697 3.33836 -0.003600 -0.001365 0.002090
7.86527 0.50569 4.45117 0.005675 0.000183 0.003415
8.66059 12.85066 4.84903 0.006586 -0.000378 0.002409
5.58033 1.72672 1.94216 -0.002011 0.012730 -0.000624
4.38987 2.45000 2.04711 -0.008002 0.005792 -0.000044
3.74778 2.85806 0.88164 -0.003463 0.003927 -0.011244
4.27451 2.53820 13.09749 0.003334 0.000783 -0.009060
5.46106 1.80980 13.01725 0.001687 -0.003766 0.002629
6.13434 1.41050 0.69987 -0.000069 -0.001332 0.000567
12.05894 6.84821 10.95379 -0.004532 0.004593 -0.001246
3.39989 8.44599 1.83245 0.006773 0.000995 0.013777
6.18994 2.13731 8.83091 -0.004598 -0.001647 -0.010937
8.39503 7.41186 12.37607 0.014756 0.005210 -0.000732
13.39024 12.95000 4.39481 0.002877 0.001750 0.001243
12.28168 1.04619 10.90294 -0.008799 0.005452 -0.002345
6.71457 5.60030 4.88976 -0.000005 0.001034 0.003970
3.76913 9.61219 9.48723 -0.016788 0.006824 0.009532
12.04551 4.99636 7.33176 0.003202 0.005179 -0.003817
9.30870 10.52723 4.66524 0.000249 0.009214 -0.004691
3.78345 11.03149 6.72016 -0.005615 -0.003712 -0.006732
12.16556 4.83677 12.12024 -0.000757 -0.000220 0.004878
12.53607 8.94625 10.06977 -0.006018 -0.006858 -0.003484
3.09261 6.19914 2.44091 0.002130 -0.008578 0.009001
3.32725 10.44762 0.60512 0.000055 0.005492 -0.008974
12.26177 11.42651 12.63626 0.008730 0.002038 -0.006722
7.75792 1.02492 10.18094 0.000529 0.013270 0.017595
4.80050 3.81429 7.97766 0.000842 -0.001230 -0.008962
9.75822 5.70981 13.28143 -0.004761 0.019272 0.009823
6.48821 8.39735 11.40712 -0.010652 -0.009347 -0.002992
10.93873 2.75505 2.61588 0.003748 0.000311 -0.004685
11.94552 11.22211 5.04580 0.000524 0.005544 0.004615
1.50973 1.26966 4.58092 0.000388 -0.006321 0.006431
10.34322 13.25233 10.30060 -0.006123 0.007454 0.008609
2.26035 3.70772 11.02614 0.003604 0.006382 0.000255
1.22995 1.01100 10.84897 0.003583 0.006245 -0.001458
4.70719 4.39431 5.11000 -0.006186 0.004242 0.002640
8.17905 7.41020 4.87473 0.006344 0.001912 -0.008529
2.02941 8.04591 9.15130 -0.011206 0.001945 0.014699
5.93513 10.55226 9.39343 0.006826 -0.007082 -0.008289
6.19937 1.44659 3.14597 0.000100 0.001960 0.001999
10.52570 5.62672 9.00628 -0.005643 -0.002556 0.000986
13.06099 4.86772 5.21299 -0.014693 0.006879 -0.002713
8.77484 10.83657 6.93078 0.000687 -0.006159 0.014027
10.24251 9.63719 2.71464 0.000438 0.002886 -0.001483
1.35338 9.87276 11.91788 -0.002391 0.010324 -0.008823
1.03665 5.22938 0.46916 0.000522 -0.012760 0.011278
5.23015 10.31238 2.41320 0.008790 0.003822 -0.008873
5.38813 11.56954 4.55046 -0.005507 -0.008826 -0.002722
2.21324 9.16034 6.18650 -0.007695 -0.007002 -0.006011
2.06679 7.89140 4.05018 -0.011800 -0.007974 -0.003937
6.49300 11.49566 6.69431 0.003196 -0.000440 0.003527
7.51937 0.08490 7.70764 0.010231 -0.011511 -0.007592
3.61455 1.72424 8.50319 -0.011760 0.003021 0.000949
2.58017 13.08123 7.49506 -0.005415 0.002014 0.007941
5.37230 6.17525 9.69289 -0.007698 0.004502 -0.010044
8.93617 3.27355 11.85727 0.008296 0.005213 0.016260
10.28332 7.65611 0.78168 0.003979 0.009734 0.008844
12.03685 9.38631 0.84551 0.005545 -0.000037 0.002782
10.15618 11.43615 11.03409 0.004048 0.000367 -0.011101
8.40923 9.69634 10.93563 0.000259 0.008946 -0.008598
1.25097 11.78924 0.10275 0.003913 0.003522 -0.000227
1.81271 12.47231 2.42584 0.008286 -0.001516 -0.001672
11.07824 13.00226 3.24993 0.005111 0.000925 -0.001079
10.51902 12.21808 0.97542 0.009730 0.005757 0.000424
1.48220 1.82611 7.61186 0.011631 0.003523 0.002062
10.92123 12.15911 7.70287 -0.005121 0.001242 0.004234
9.80843 1.10563 11.93859 -0.002716 -0.006875 -0.001475
9.16363 1.88027 0.71180 0.001928 -0.003377 -0.000606
13.28736 2.66820 1.64510 0.001419 -0.002591 -0.002084
0.48734 1.84519 12.88566 0.003884 -0.003507 0.000570
8.97395 4.04726 1.18197 -0.000652 -0.001476 0.002209
7.05265 5.21896 2.22783 -0.001424 -0.003370 -0.008173
8.49526 4.11850 6.12493 0.000691 -0.001493 0.002676
10.40305 2.88785 5.07038 -0.002441 0.004438 0.000747
7.26464 9.06287 7.22544 0.007832 -0.000712 -0.004637
3.14525 6.11521 7.15855 -0.012675 -0.000206 0.000638
1.12812 10.08470 9.28403 -0.002889 -0.003546 -0.000962
13.43098 12.07612 9.93924 -0.005168 -0.009567 -0.003070
3.58833 0.33861 11.54498 0.000859 -0.008650 0.003501
4.76030 11.62035 11.03627 0.009048 0.006305 0.014184
13.23463 3.35850 11.22360 0.006756 -0.005752 0.003821
11.51348 3.40909 9.42605 0.005273 -0.002278 0.008288
1.17826 4.98319 6.91903 0.000035 -0.005911 -0.000090
2.91557 4.38335 8.57672 0.007637 0.004510 -0.004844
11.82803 7.24572 3.71776 -0.000562 0.000881 -0.009720
9.73690 8.38554 8.21576 0.000991 -0.004277 0.010348
7.80157 10.58544 2.44893 -0.006854 0.002724 -0.001978
6.36966 12.47978 1.72840 -0.004317 -0.001717 -0.004641
7.84763 1.44164 5.00477 0.000472 0.009312 0.003805
9.29246 12.94092 5.72958 0.003980 0.019638 0.016665
4.00228 2.69582 3.03661 -0.003282 0.010742 0.002604
2.82759 3.43843 0.95801 -0.013066 0.010300 -0.000003
5.88106 1.53199 12.05052 -0.007006 0.000476 -0.008754
7.07221 0.86166 0.62420 -0.004628 0.008861 -0.002679
11.27612 6.59584 10.34281 -0.013965 -0.003830 -0.008845
3.75591 2.86132 12.19733 -0.011390 0.001330 -0.004732
-----------------------------------------------------------------------------------
total drift: -0.031945 -0.024666 0.028984
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4157294070 eV
energy without entropy= -1428.4641298368 energy(sigma->0) = -1428.43186288
d Force = 0.5407374E-03[ 0.380E-03, 0.702E-03] d Energy = 0.5462961E-03-0.556E-05
d Force = 0.2349329E+01[ 0.235E+01, 0.235E+01] d Ewald = 0.2349329E+01 0.748E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000546 1 .order -0.000541 -0.000702 -0.000380
(g-gl).g = 0.221E-02 g.g = 0.262E-02 gl.gl = 0.310E-02
g(Force) = 0.262E-02 g(Stress)= 0.000E+00 ortho = 0.264E-03
gamma = 0.71122
trial = 0.25013
opt step = 0.54473 (harmonic = 0.54473) maximal distance =0.00171122
next E = -1428.415947 (d E = -0.00076)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.5706458E-04 (-0.1246758E-01)
number of electron 692.0000030 magnetization
augmentation part 29.5255243 magnetization
free energy = -0.142841578748E+04 energy without entropy= -0.142846416534E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.2145176E-03 (-0.2749730E-03)
number of electron 692.0000030 magnetization
augmentation part 29.5258883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9388
0.9388
free energy = -0.142841600200E+04 energy without entropy= -0.142846430807E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 1055
total energy-change (2. order) : 0.1355031E-04 (-0.7956237E-05)
number of electron 692.0000030 magnetization
augmentation part 29.5254429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4200
0.9655 1.8746
free energy = -0.142841598845E+04 energy without entropy= -0.142846429811E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.5742186E-07 (-0.3239228E-05)
number of electron 692.0000030 magnetization
augmentation part 29.5254429 magnetization
free energy = -0.142841598851E+04 energy without entropy= -0.142846422953E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1051 2 -55.1894 3 -55.2097 4 -57.1286 5 -55.0505
6 -55.2556 7 -55.2700 8 -55.1556 9 -57.1935 10 -57.2192
11 -55.3082 12 -54.3904 13 -54.2747 14 -55.8194 15 -54.3254
16 -54.4416 17 -55.6297 18 -54.2135 19 -54.3090 20 -55.3500
21 -54.3662 22 -54.2042 23 -57.3792 24 -55.4886 25 -55.4844
26 -57.4219 27 -55.3881 28 -55.4960 29 -55.4600 30 -55.3066
31 -57.3555 32 -57.4044 33 -55.2691 34 -54.0735 35 -54.0288
36 -55.3863 37 -53.8311 38 -54.0979 39 -55.5328 40 -54.0991
41 -54.2671 42 -55.2160 43 -54.2290 44 -54.0876 45 -57.2680
46 -55.2930 47 -55.3732 48 -57.2601 49 -55.2391 50 -55.4461
51 -55.2134 52 -55.1605 53 -56.9035 54 -57.4525 55 -55.3300
56 -54.1632 57 -54.2515 58 -55.6560 59 -54.1349 60 -54.2298
61 -55.9400 62 -54.3432 63 -54.5199 64 -55.3617 65 -54.6303
66 -54.4734 67 -57.1758 68 -55.3467 69 -55.3517 70 -57.2434
71 -55.1920 72 -55.2947 73 -55.3367 74 -55.2682 75 -57.2802
76 -57.1324 77 -55.2611 78 -54.1255 79 -54.1783 80 -55.7033
81 -54.0906 82 -54.1426 83 -56.4077 84 -54.9761 85 -54.9743
86 -55.9910 87 -55.1430 88 -54.5798 89 -57.8285 90 -55.5572
91 -55.5623 92 -57.6716 93 -55.3670 94 -55.3964 95 -55.3786
96 -55.3599 97 -57.3072 98 -57.2476 99 -55.3950 100 -54.4970
101 -54.3842 102 -55.8137 103 -54.2644 104 -54.4724 105 -55.4151
106 -53.7433 107 -53.8085 108 -53.6103 109 -53.9412 110 -54.0065
111 -70.2339 112 -70.5736 113 -70.8665 114 -70.8254 115 -70.6500
116 -70.5283 117 -70.5535 118 -70.6521 119 -71.1411 120 -70.7572
121 -77.2231 122 -75.8013 123 -75.7726 124 -75.8975 125 -75.9587
126 -76.8216 127 -76.0556 128 -76.1474 129 -76.1018 130 -76.1106
131 -77.2643 132 -76.0486 133 -75.8946 134 -75.4882 135 -75.7127
136 -77.1567 137 -75.8088 138 -75.9843 139 -75.9705 140 -75.8439
141 -77.0895 142 -76.6572 143 -76.3961 144 -76.0280 145 -75.9416
146 -37.9141 147 -38.0658 148 -37.5775 149 -37.5893 150 -37.7103
151 -37.7239 152 -37.4494 153 -37.4665 154 -37.7171 155 -37.6138
156 -38.3724 157 -38.1762 158 -37.2383 159 -37.3739 160 -36.9160
161 -37.2394 162 -37.2957 163 -37.3808 164 -37.5378 165 -37.3978
166 -38.2457 167 -38.0791 168 -37.2126 169 -37.6795 170 -37.3702
171 -37.3954 172 -37.5805 173 -37.6863 174 -38.0008 175 -37.8306
176 -38.1389 177 -38.2268 178 -37.2315 179 -37.6398 180 -37.3320
181 -37.1599 182 -37.8305 183 -38.0687 184 -38.1459 185 -37.7073
186 -38.2916 187 -38.3304 188 -37.6613 189 -37.7053 190 -37.5607
191 -37.7778 192 -36.8397 193 -37.0055 194 -37.3003 195 -37.5366
196 -39.8192 197 -36.7795
E-fermi : -0.3424 XC(G=0): -7.3922 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9499 2.00000
2 -22.6591 2.00000
3 -22.6397 2.00000
4 -22.5904 2.00000
5 -22.5896 2.00000
6 -22.5342 2.00000
7 -22.5338 2.00000
8 -22.4987 2.00000
9 -22.4164 2.00000
10 -22.3998 2.00000
11 -22.3626 2.00000
12 -22.3579 2.00000
13 -22.3118 2.00000
14 -22.2567 2.00000
15 -22.1848 2.00000
16 -22.0601 2.00000
17 -22.0401 2.00000
18 -21.9370 2.00000
19 -21.8812 2.00000
20 -21.8513 2.00000
21 -21.8402 2.00000
22 -21.8205 2.00000
23 -21.7567 2.00000
24 -21.6981 2.00000
25 -21.4490 2.00000
26 -20.2440 2.00000
27 -19.9234 2.00000
28 -19.8541 2.00000
29 -19.8454 2.00000
30 -19.7364 2.00000
31 -19.6986 2.00000
32 -19.6960 2.00000
33 -19.6631 2.00000
34 -19.6188 2.00000
35 -19.3466 2.00000
36 -18.1308 2.00000
37 -18.0705 2.00000
38 -17.9330 2.00000
39 -17.8983 2.00000
40 -17.7108 2.00000
41 -17.2478 2.00000
42 -17.0939 2.00000
43 -17.0781 2.00000
44 -16.9367 2.00000
45 -16.8627 2.00000
46 -16.8058 2.00000
47 -16.7259 2.00000
48 -16.6481 2.00000
49 -16.5503 2.00000
50 -16.3633 2.00000
51 -15.9813 2.00000
52 -15.9136 2.00000
53 -15.8201 2.00000
54 -15.7098 2.00000
55 -15.5826 2.00000
56 -15.3228 2.00000
57 -15.2445 2.00000
58 -15.2215 2.00000
59 -15.0365 2.00000
60 -14.9638 2.00000
61 -14.9479 2.00000
62 -14.7407 2.00000
63 -14.7100 2.00000
64 -14.6801 2.00000
65 -14.3810 2.00000
66 -14.2983 2.00000
67 -14.2523 2.00000
68 -14.1838 2.00000
69 -14.1547 2.00000
70 -14.1330 2.00000
71 -14.0458 2.00000
72 -13.9875 2.00000
73 -13.9437 2.00000
74 -13.9308 2.00000
75 -13.8822 2.00000
76 -13.8224 2.00000
77 -13.6664 2.00000
78 -13.6019 2.00000
79 -13.4454 2.00000
80 -13.3362 2.00000
81 -12.9984 2.00000
82 -12.8762 2.00000
83 -12.8516 2.00000
84 -12.7569 2.00000
85 -12.6146 2.00000
86 -12.5285 2.00000
87 -12.5167 2.00000
88 -12.4558 2.00000
89 -12.4010 2.00000
90 -12.2407 2.00000
91 -12.1339 2.00000
92 -11.9666 2.00000
93 -11.9382 2.00000
94 -11.7053 2.00000
95 -11.6703 2.00000
96 -11.5748 2.00000
97 -11.4232 2.00000
98 -11.4039 2.00000
99 -11.2773 2.00000
100 -11.1768 2.00000
101 -11.1312 2.00000
102 -11.0262 2.00000
103 -11.0017 2.00000
104 -10.9563 2.00000
105 -10.9363 2.00000
106 -10.8558 2.00000
107 -10.7929 2.00000
108 -10.6451 2.00000
109 -10.6124 2.00000
110 -10.5234 2.00000
111 -10.5025 2.00000
112 -10.4842 2.00000
113 -10.3761 2.00000
114 -10.3328 2.00000
115 -10.2926 2.00000
116 -10.2296 2.00000
117 -10.2229 2.00000
118 -10.1603 2.00000
119 -10.1386 2.00000
120 -10.0601 2.00000
121 -10.0110 2.00000
122 -9.9617 2.00000
123 -9.8749 2.00000
124 -9.7533 2.00000
125 -9.6655 2.00000
126 -9.5262 2.00000
127 -9.4232 2.00000
128 -9.3712 2.00000
129 -9.2786 2.00000
130 -9.1704 2.00000
131 -9.1312 2.00000
132 -9.0724 2.00000
133 -9.0517 2.00000
134 -8.9984 2.00000
135 -8.9073 2.00000
136 -8.8157 2.00000
137 -8.7734 2.00000
138 -8.7563 2.00000
139 -8.7400 2.00000
140 -8.6625 2.00000
141 -8.6534 2.00000
142 -8.4214 2.00000
143 -8.3555 2.00000
144 -8.3030 2.00000
145 -8.2380 2.00000
146 -8.1002 2.00000
147 -8.0629 2.00000
148 -8.0413 2.00000
149 -7.9781 2.00000
150 -7.8650 2.00000
151 -7.8240 2.00000
152 -7.8079 2.00000
153 -7.7561 2.00000
154 -7.7445 2.00000
155 -7.6723 2.00000
156 -7.6312 2.00000
157 -7.5858 2.00000
158 -7.5303 2.00000
159 -7.4854 2.00000
160 -7.3843 2.00000
161 -7.3474 2.00000
162 -7.3027 2.00000
163 -7.2580 2.00000
164 -7.1732 2.00000
165 -7.1514 2.00000
166 -7.1127 2.00000
167 -7.0987 2.00000
168 -7.0788 2.00000
169 -7.0751 2.00000
170 -7.0613 2.00000
171 -7.0081 2.00000
172 -6.9853 2.00000
173 -6.9727 2.00000
174 -6.9609 2.00000
175 -6.9207 2.00000
176 -6.8891 2.00000
177 -6.8673 2.00000
178 -6.8435 2.00000
179 -6.8097 2.00000
180 -6.7767 2.00000
181 -6.7675 2.00000
182 -6.7513 2.00000
183 -6.7016 2.00000
184 -6.6931 2.00000
185 -6.6431 2.00000
186 -6.6404 2.00000
187 -6.6149 2.00000
188 -6.5937 2.00000
189 -6.5440 2.00000
190 -6.5282 2.00000
191 -6.4761 2.00000
192 -6.4319 2.00000
193 -6.4131 2.00000
194 -6.3927 2.00000
195 -6.3525 2.00000
196 -6.3343 2.00000
197 -6.3299 2.00000
198 -6.3113 2.00000
199 -6.2910 2.00000
200 -6.2444 2.00000
201 -6.2261 2.00000
202 -6.1821 2.00000
203 -6.1495 2.00000
204 -6.1338 2.00000
205 -6.1027 2.00000
206 -6.0766 2.00000
207 -6.0654 2.00000
208 -6.0530 2.00000
209 -6.0052 2.00000
210 -5.9859 2.00000
211 -5.9608 2.00000
212 -5.9497 2.00000
213 -5.9047 2.00000
214 -5.8981 2.00000
215 -5.8703 2.00000
216 -5.8636 2.00000
217 -5.8460 2.00000
218 -5.8206 2.00000
219 -5.8088 2.00000
220 -5.7781 2.00000
221 -5.7537 2.00000
222 -5.7261 2.00000
223 -5.7076 2.00000
224 -5.6647 2.00000
225 -5.6446 2.00000
226 -5.6349 2.00000
227 -5.5930 2.00000
228 -5.5719 2.00000
229 -5.5288 2.00000
230 -5.5039 2.00000
231 -5.4859 2.00000
232 -5.4709 2.00000
233 -5.4681 2.00000
234 -5.4147 2.00000
235 -5.4064 2.00000
236 -5.3519 2.00000
237 -5.3288 2.00000
238 -5.3075 2.00000
239 -5.2817 2.00000
240 -5.2591 2.00000
241 -5.2364 2.00000
242 -5.2073 2.00000
243 -5.1900 2.00000
244 -5.1589 2.00000
245 -5.1387 2.00000
246 -5.1277 2.00000
247 -5.0701 2.00000
248 -5.0558 2.00000
249 -5.0438 2.00000
250 -5.0288 2.00000
251 -5.0077 2.00000
252 -4.9610 2.00000
253 -4.9274 2.00000
254 -4.9174 2.00000
255 -4.8877 2.00000
256 -4.8656 2.00000
257 -4.8020 2.00000
258 -4.7918 2.00000
259 -4.7704 2.00000
260 -4.7363 2.00000
261 -4.7210 2.00000
262 -4.6821 2.00000
263 -4.6466 2.00000
264 -4.5982 2.00000
265 -4.5814 2.00000
266 -4.5154 2.00000
267 -4.4378 2.00000
268 -4.3502 2.00000
269 -4.2974 2.00000
270 -4.2703 2.00000
271 -4.2468 2.00000
272 -4.1028 2.00000
273 -4.0991 2.00000
274 -4.0657 2.00000
275 -4.0358 2.00000
276 -3.9477 2.00000
277 -3.9450 2.00000
278 -3.8206 2.00000
279 -3.7637 2.00000
280 -3.6589 2.00000
281 -3.5585 2.00000
282 -3.5189 2.00000
283 -3.4091 2.00000
284 -3.3980 2.00000
285 -3.3744 2.00000
286 -3.3584 2.00000
287 -3.2254 2.00000
288 -3.0901 2.00000
289 -3.0169 2.00000
290 -2.9417 2.00000
291 -2.8919 2.00000
292 -2.8595 2.00000
293 -2.8313 2.00000
294 -2.8227 2.00000
295 -2.8026 2.00000
296 -2.7695 2.00000
297 -2.7359 2.00000
298 -2.7066 2.00000
299 -2.6959 2.00000
300 -2.6330 2.00000
301 -2.5883 2.00000
302 -2.5801 2.00000
303 -2.5513 2.00000
304 -2.5141 2.00000
305 -2.4655 2.00000
306 -2.4472 2.00000
307 -2.4260 2.00000
308 -2.3436 2.00000
309 -2.3297 2.00000
310 -2.3263 2.00000
311 -2.3064 2.00000
312 -2.2745 2.00000
313 -2.2523 2.00000
314 -2.2405 2.00000
315 -2.1886 2.00000
316 -2.1717 2.00000
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320 -1.8928 2.00000
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325 -1.7579 2.00000
326 -1.7432 2.00000
327 -1.7276 2.00000
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330 -1.5992 2.00000
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333 -1.4999 2.00000
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335 -1.4484 2.00000
336 -1.4223 2.00000
337 -1.4012 2.00000
338 -1.3613 2.00000
339 -1.3398 2.00000
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341 -1.1585 2.00000
342 -0.8460 2.00214
343 -0.6729 2.04131
344 -0.5958 2.07040
345 -0.5003 1.97469
346 -0.4800 1.91147
347 0.5302 -0.00000
348 0.6292 -0.00000
349 0.8305 -0.00000
350 0.8894 -0.00000
351 1.0698 -0.00000
352 1.2014 -0.00000
353 1.6543 -0.00000
354 1.6753 -0.00000
355 1.8244 -0.00000
356 1.8474 -0.00000
357 1.8940 -0.00000
358 1.9568 -0.00000
359 1.9759 -0.00000
360 2.1596 -0.00000
361 2.2217 -0.00000
362 2.7301 -0.00000
363 2.9669 -0.00000
364 3.0686 -0.00000
365 3.0806 -0.00000
366 3.1285 -0.00000
367 3.2212 -0.00000
368 3.2478 -0.00000
369 3.2761 -0.00000
370 3.3610 -0.00000
371 3.3717 -0.00000
372 3.4149 -0.00000
373 3.4411 -0.00000
374 3.5346 -0.00000
375 3.6051 -0.00000
376 3.6099 -0.00000
377 3.6437 -0.00000
378 3.6661 -0.00000
379 3.7477 -0.00000
380 3.8384 -0.00000
381 3.8734 -0.00000
382 4.0475 -0.00000
383 4.1249 -0.00000
384 4.2302 -0.00000
385 4.4542 -0.00000
386 4.6208 -0.00000
387 4.6515 -0.00000
388 4.6846 -0.00000
389 4.7094 -0.00000
390 4.7279 -0.00000
391 4.7823 -0.00000
392 4.8140 -0.00000
393 4.8557 -0.00000
394 4.8795 -0.00000
395 4.9297 -0.00000
396 4.9973 0.00000
397 5.0133 0.00000
398 5.0404 0.00000
399 5.0623 0.00000
400 5.0859 0.00000
401 5.1070 0.00000
402 5.1543 0.00000
403 5.1651 0.00000
404 5.1953 0.00000
405 5.2818 0.00000
406 5.3098 0.00000
407 5.4415 0.00000
408 5.4870 0.00000
409 5.5358 0.00000
410 5.5962 0.00000
411 5.6736 0.00000
412 5.7392 0.00000
413 5.7737 0.00000
414 5.8704 0.00000
415 5.9512 0.00000
416 6.0181 0.00000
417 6.0568 0.00000
418 6.1600 0.00000
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420 6.2464 0.00000
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427 6.5865 0.00000
428 6.6370 0.00000
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430 6.7433 0.00000
431 6.7764 0.00000
432 6.7946 0.00000
433 6.8081 0.00000
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435 6.8625 0.00000
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437 6.9586 0.00000
438 6.9902 0.00000
439 7.0080 0.00000
440 7.0640 0.00000
441 7.0752 0.00000
442 7.1069 0.00000
443 7.1508 0.00000
444 7.2079 0.00000
445 7.2140 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.131 -4.360 -0.448 -0.027 -0.316 -0.105 -0.003 -0.070
-4.360 2.234 0.283 0.050 0.242 0.067 0.002 0.046
-0.448 0.283 1.882 -0.203 0.250 0.203 -0.040 0.035
-0.027 0.050 -0.203 1.400 0.206 -0.040 0.119 0.027
-0.316 0.242 0.250 0.206 1.532 0.035 0.027 0.131
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-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3826.61230 8.09608 -3000.31173 -194.34791 2250.19324 1112.01335
Hartree 5976.49666 9610.23024 6494.88174 -320.21381 1146.16775 202.11331
E(xc) -2773.18196 -2775.27076 -2772.84321 1.01502 5.78311 4.87213
Local -10787.38131-18351.20632-12190.55420 541.97606 -3324.97293 -1234.63758
n-local -1260.79452 -1259.52645 -1258.72278 -8.06385 -0.10934 -5.17837
augment 136.99571 139.24834 140.76714 -0.38992 2.29238 0.24465
Kinetic 11612.61958 11711.92162 11666.57926 -18.64279 -80.41691 -74.76713
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.0405925 -11.6896929 -15.3862410 1.3327866 -1.0627001 4.6603568
in kB -11.2252987 -7.7004538 -10.1355133 0.8779582 -0.7000417 3.0699576
external PRESSURE = -9.6870886 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.863E+01 0.509E+01 0.603E+02 0.790E-12 -.106E-11 0.234E-12 -.864E+01 -.510E+01 -.603E+02 -.181E-01 -.151E-01 0.406E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59490 5.95596 11.87204 -0.001361 -0.003866 0.004622
0.29324 6.65052 12.46686 0.007280 -0.008117 0.016136
0.38397 7.92387 11.88772 0.013867 0.014605 0.006342
12.77568 8.04121 10.85681 -0.000820 0.005761 -0.008838
1.30974 8.86479 12.32388 -0.003495 0.002039 -0.004452
2.12277 8.44718 13.37055 -0.008400 0.003045 -0.020044
2.04593 7.16408 0.45901 -0.010497 -0.027220 -0.002436
1.13437 6.21470 0.01404 0.002149 -0.005752 0.008872
2.89637 7.12945 1.67498 -0.006028 -0.004078 -0.010581
3.01892 9.27432 0.74156 0.000946 -0.008789 -0.006424
3.65859 9.01929 3.10695 -0.001700 -0.003652 0.011771
4.59308 10.04157 3.25203 0.021588 0.015637 -0.008518
4.67788 10.74995 4.45150 0.012059 0.004220 -0.014007
3.82176 10.41165 5.49664 -0.001708 0.016236 0.031944
2.89060 9.37611 5.35980 -0.023311 -0.018004 0.008004
2.80872 8.68003 4.16867 -0.011756 -0.010723 0.000560
4.46448 12.20404 7.01680 0.024197 0.000987 0.004019
5.85298 12.30226 7.04352 -0.018447 0.003058 0.000650
6.43652 0.02599 7.61717 0.005341 -0.009623 -0.003934
5.62639 1.03122 8.14440 0.001747 0.011967 0.004564
4.23399 0.94108 8.07294 0.000163 -0.012268 -0.005576
3.65725 13.22497 7.50312 -0.002037 0.007591 0.005041
7.18146 2.04358 9.84092 -0.007523 0.015596 0.000892
7.30063 3.41133 10.41455 -0.018936 -0.004001 -0.017916
6.34151 4.22778 9.80682 -0.000062 -0.010247 -0.003420
5.65702 3.43620 8.76508 0.008957 0.007710 0.006095
6.13340 5.55546 10.16371 -0.014037 0.004584 -0.011360
7.00369 6.03391 11.13306 0.013248 0.006240 0.014268
7.98329 5.22573 11.71548 -0.001452 0.008082 0.008189
8.15749 3.88377 11.39991 0.014159 0.001965 0.025855
8.83554 6.07492 12.57111 0.022078 -0.001150 0.019216
7.19624 7.42473 11.62084 -0.004088 0.015522 0.004392
9.25902 8.52880 12.56125 0.016922 -0.000960 0.002063
10.26493 8.46583 0.05999 0.010502 0.008816 0.008742
11.26094 9.43226 0.08351 -0.004783 -0.010721 0.002120
11.23240 10.48369 12.64264 -0.002892 -0.002470 -0.006573
10.19721 10.58923 11.71508 -0.003067 -0.008961 -0.002648
9.21177 9.60946 11.66679 -0.000842 0.005272 -0.003993
12.58592 11.91911 0.42262 0.008192 0.004497 0.004641
0.45416 12.04757 0.79939 0.002956 0.001465 0.005399
0.77153 12.44030 2.10509 0.006428 0.001044 0.007295
13.21076 12.73725 2.99664 -0.006696 0.004428 -0.005466
11.87667 12.71307 2.56673 0.008190 -0.001708 -0.005050
11.55883 12.28957 1.29281 0.005438 0.003169 0.006717
12.55613 12.25492 5.28845 -0.004042 -0.026513 -0.014943
12.60929 12.96741 6.56893 0.005443 -0.000009 0.003992
0.19488 0.48116 6.50619 0.010875 0.009408 0.007653
0.67876 0.53493 5.08238 0.015433 0.011826 -0.011077
0.61678 1.16668 7.64235 0.010020 -0.005226 -0.013684
13.31897 0.96121 8.79131 0.008942 0.011147 0.001132
12.15315 0.20103 8.76347 -0.006230 -0.000323 0.002565
11.78544 12.82517 7.67329 0.002028 0.005044 -0.002701
11.45588 0.30763 10.05585 -0.011991 0.003139 0.000052
0.04692 1.48789 10.20687 0.014233 -0.031309 0.001427
11.92439 1.46412 12.21795 -0.006827 0.004987 0.010043
10.57503 1.47651 12.61606 0.004375 0.004452 0.009073
10.21134 1.91965 0.41548 -0.000395 -0.003191 -0.001217
11.18436 2.38304 1.30220 0.003599 -0.005621 -0.000357
12.52899 2.35089 0.92750 0.000499 -0.002531 -0.004580
12.90060 1.88247 13.14165 -0.007197 0.000457 -0.000624
9.79063 3.36763 3.06322 -0.001159 0.001536 -0.005461
8.84137 4.00812 2.25946 0.002579 0.000178 0.000135
7.77148 4.68441 2.85035 0.000387 -0.004571 -0.000778
7.64081 4.72371 4.23622 -0.001590 0.006590 -0.004585
8.58716 4.06953 5.03755 -0.000957 -0.001555 -0.012759
9.65146 3.38983 4.45888 0.000038 0.002339 0.000788
5.40509 5.34383 5.39813 0.011929 0.021398 0.005012
5.13133 6.48291 6.34749 0.004575 -0.012110 -0.009809
6.24119 7.33613 6.34180 0.004042 -0.000922 -0.008328
7.18303 6.85119 5.31209 -0.020946 -0.015038 0.001667
6.39100 8.41116 7.21417 0.005886 -0.004466 -0.012005
5.32324 8.61389 8.07497 -0.004966 0.003253 0.008123
4.16883 7.82986 8.03122 -0.002502 -0.005375 -0.003574
4.04008 6.73217 7.17853 -0.007924 -0.005881 -0.001886
3.16788 8.44787 8.94344 0.000927 0.008314 0.007842
5.12533 9.70958 9.05294 -0.013134 -0.020558 -0.003022
3.06285 10.73336 10.02147 -0.003288 -0.015008 -0.003352
1.70037 10.88527 9.74509 -0.009916 -0.000039 0.002660
1.02933 12.05139 10.09972 -0.005619 -0.006800 -0.002925
1.73254 13.12865 10.64381 0.004040 0.008331 0.007288
3.06220 12.93674 11.03134 0.001637 -0.007895 -0.002661
3.72059 11.74115 10.74710 0.005609 -0.006409 0.002829
1.49620 3.63394 10.05762 0.006686 -0.007414 0.000196
0.09531 3.05940 10.21414 -0.001824 0.010010 -0.007580
12.57061 3.57850 9.22556 0.004761 0.000296 -0.000098
12.96963 4.28078 8.14091 -0.009529 0.002490 -0.008062
0.90660 4.50872 7.86239 0.009391 -0.009882 -0.001560
1.86329 4.16945 8.75645 -0.009930 0.002899 -0.008572
11.07765 5.83145 7.92649 -0.000287 0.008328 -0.000292
10.87316 6.95767 7.01318 0.011725 -0.021021 -0.017568
11.51876 6.67186 5.80071 -0.001061 -0.015043 0.025574
12.30560 5.42785 5.98778 0.006457 -0.001667 -0.017910
11.39457 7.49590 4.68634 0.003960 -0.005630 -0.015865
10.63551 8.64018 4.90178 -0.011486 0.008163 0.010618
10.11264 8.97345 6.15372 0.008305 0.003762 -0.028013
10.19016 8.13946 7.25501 -0.008797 -0.006438 0.017940
9.33306 10.21794 6.02791 0.010672 -0.005723 -0.021764
10.10075 9.61950 3.92221 -0.003708 0.003281 0.003105
8.61408 11.64240 4.14453 -0.002277 -0.007088 -0.007649
7.82028 11.52580 3.00046 -0.009141 0.000148 -0.011670
7.02491 12.59497 2.58992 -0.000792 0.006995 0.006680
7.02785 0.37764 3.33831 0.002916 -0.015368 -0.001012
7.86517 0.50600 4.45099 0.003526 0.001913 0.003374
8.66052 12.85113 4.84913 0.003321 0.006028 0.001181
5.58000 1.72743 1.94193 0.002297 0.006360 0.016521
4.38951 2.45054 2.04696 -0.007988 0.007896 -0.002934
3.74755 2.85841 0.88117 -0.004839 0.003705 0.002998
4.27414 2.53829 13.09722 0.007863 -0.001398 -0.008670
5.46071 1.80994 13.01715 0.005400 -0.006380 0.001072
6.13394 1.41090 0.70002 0.007008 -0.003770 -0.016379
12.05884 6.84818 10.95403 -0.010650 0.004265 -0.006966
3.40004 8.44559 1.83235 0.014279 0.006302 0.017443
6.19007 2.13758 8.83049 -0.004339 -0.007166 -0.010374
8.39503 7.41220 12.37688 0.008283 0.001412 -0.006615
13.39051 12.95012 4.39486 0.002829 0.001114 0.002059
12.28158 1.04647 10.90292 -0.013865 0.001482 -0.004892
6.71424 5.60017 4.88957 0.015635 0.005351 -0.002417
3.76883 9.61175 9.48763 -0.012175 0.008991 0.008983
12.04530 4.99575 7.33132 0.007693 -0.000187 0.009303
9.30887 10.52770 4.66500 0.002437 0.000362 0.008446
3.78318 11.03132 6.72048 -0.010773 -0.018125 -0.023733
12.16506 4.83673 12.12086 -0.001135 0.001765 0.001996
12.53631 8.94615 10.06957 -0.005206 -0.010389 -0.000289
3.09220 6.19860 2.44096 0.007174 -0.012918 0.018297
3.32724 10.44748 0.60484 0.004292 0.008298 -0.004661
12.26218 11.42675 12.63619 0.012059 0.004329 -0.009067
7.75723 1.02475 10.18137 -0.000960 0.012149 0.015452
4.80065 3.81470 7.97728 -0.002002 -0.000230 -0.011435
9.75840 5.71017 13.28226 -0.017753 0.020678 -0.000927
6.48829 8.39798 11.40748 -0.000311 -0.024529 0.001064
10.93898 2.75509 2.61570 -0.003939 0.004469 0.001445
11.94558 11.22208 5.04567 0.011561 0.022401 0.008436
1.51021 1.26973 4.58113 -0.006329 -0.012512 0.010615
10.34264 13.25298 10.30001 0.006600 0.012495 0.007237
2.26096 3.70844 11.02602 -0.001151 0.004242 -0.000617
1.22984 1.01088 10.84945 0.003513 0.002916 -0.003379
4.70722 4.39420 5.10971 -0.015241 -0.008776 -0.002345
8.17895 7.41022 4.87434 0.011276 0.004402 -0.010068
2.02917 8.04515 9.15164 -0.014790 0.000889 0.014427
5.93484 10.55212 9.39332 0.010885 -0.001971 -0.004785
6.19944 1.44697 3.14586 -0.012806 0.017063 -0.004305
10.52573 5.62585 9.00610 -0.005820 -0.000595 0.002151
13.06088 4.86699 5.21271 -0.021585 0.012065 0.006450
8.77484 10.83664 6.93072 -0.001475 -0.003599 0.019664
10.24250 9.63724 2.71438 0.000751 0.002396 -0.000696
1.35338 9.87265 11.91793 -0.003505 0.002183 -0.006852
1.03649 5.22917 0.46933 0.000008 -0.006301 0.007178
5.23031 10.31252 2.41317 0.002872 0.001211 -0.000509
5.38788 11.56914 4.55075 -0.005663 -0.008502 -0.002241
2.21274 9.15991 6.18626 -0.002879 -0.005162 -0.011777
2.06668 7.89153 4.04956 -0.012068 -0.008119 -0.003150
6.49246 11.49533 6.69416 0.007589 -0.003859 0.002339
7.51951 0.08428 7.70746 0.013145 -0.009674 -0.006966
3.61509 1.72391 8.50320 -0.018825 0.012181 0.005429
2.58013 13.08104 7.49521 -0.004060 0.003362 0.008924
5.37276 6.17552 9.69302 -0.006846 0.004127 -0.009025
8.93583 3.27375 11.85756 0.008294 0.005529 0.016832
10.28317 7.65697 0.78195 0.004618 0.007828 0.010416
12.03734 9.38659 0.84519 0.007214 0.000411 0.005608
10.15711 11.43594 11.03375 0.002524 0.006290 -0.015745
8.40956 9.69695 10.93531 0.001424 0.006911 -0.006347
1.25139 11.78951 0.10277 0.006727 0.002610 -0.001330
1.81300 12.47213 2.42606 0.007629 -0.000756 -0.001213
11.07855 13.00220 3.24986 0.002796 0.001640 -0.000548
10.51940 12.21838 0.97521 0.011768 0.005148 0.000321
1.48263 1.82579 7.61206 0.009698 0.002734 0.001943
10.92131 12.15936 7.70265 -0.006949 0.000298 0.005433
9.80854 1.10526 11.93871 -0.007365 -0.008244 -0.004312
9.16377 1.88011 0.71184 -0.002254 -0.003529 0.001412
13.28737 2.66804 1.64497 0.004145 -0.001295 0.001040
0.48733 1.84490 12.88567 0.006438 -0.003476 -0.000278
8.97423 4.04720 1.18180 -0.001128 -0.001567 0.001002
7.05262 5.21858 2.22760 -0.003708 -0.001508 -0.010251
8.49504 4.11837 6.12472 0.000184 -0.000775 0.009029
10.40313 2.88818 5.07018 0.000059 0.002304 0.003771
7.26428 9.06260 7.22535 0.009014 -0.000309 -0.004653
3.14514 6.11515 7.15807 -0.016249 -0.002898 0.000747
1.12846 10.08474 9.28399 -0.005671 -0.007465 -0.002565
13.43099 12.07610 9.93939 -0.003833 -0.009993 -0.003347
3.58789 0.33855 11.54508 0.004582 -0.005679 0.006120
4.76041 11.62043 11.03689 0.007303 0.005233 0.013106
13.23533 3.35875 11.22383 0.004993 -0.005459 0.005139
11.51395 3.40910 9.42654 -0.000527 -0.003269 0.009007
1.17822 4.98275 6.91884 -0.000669 -0.005264 -0.000928
2.91567 4.38350 8.57651 0.006892 0.004288 -0.004516
11.82782 7.24548 3.71781 0.000795 -0.000254 -0.011390
9.73722 8.38527 8.21551 0.000231 -0.004717 0.012968
7.80122 10.58602 2.44924 -0.006638 0.002542 -0.002040
6.36938 12.48028 1.72842 -0.004500 -0.001910 -0.005003
7.84720 1.44191 5.00425 0.002047 0.014860 0.009005
9.29226 12.94174 5.72969 0.005216 0.018423 0.017456
4.00204 2.69646 3.03657 -0.003341 0.010611 -0.000534
2.82744 3.43880 0.95775 -0.014371 0.010894 -0.001645
5.88073 1.53193 12.05034 -0.008142 0.001107 -0.004460
7.07203 0.86213 0.62425 -0.009343 0.011257 -0.001043
11.27622 6.59568 10.34299 -0.016723 -0.003339 -0.010790
3.75551 2.86118 12.19720 -0.013425 0.002769 -0.009451
-----------------------------------------------------------------------------------
total drift: -0.028925 -0.026010 0.027586
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4159885085 eV
energy without entropy= -1428.4642295273 energy(sigma->0) = -1428.43206885
d Force = 0.2319413E-03[ 0.168E-04, 0.447E-03] d Energy = 0.2591015E-03-0.272E-04
d Force = 0.2765336E+01[ 0.276E+01, 0.277E+01] d Ewald = 0.2765335E+01 0.379E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 895
total energy-change (2. order) :-0.3212617E-03 (-0.1228142E-01)
number of electron 692.0000030 magnetization
augmentation part 29.5244653 magnetization
free energy = -0.142841630971E+04 energy without entropy= -0.142846462694E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.2167440E-03 (-0.2730499E-03)
number of electron 692.0000030 magnetization
augmentation part 29.5249237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9153
0.9153
free energy = -0.142841652646E+04 energy without entropy= -0.142846482346E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.1460947E-04 (-0.7218455E-05)
number of electron 692.0000030 magnetization
augmentation part 29.5244632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4458
0.9713 1.9202
free energy = -0.142841651185E+04 energy without entropy= -0.142846478381E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.2013549E-06 (-0.3845656E-05)
number of electron 692.0000030 magnetization
augmentation part 29.5244632 magnetization
free energy = -0.142841651165E+04 energy without entropy= -0.142846474838E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1048 2 -55.1894 3 -55.2096 4 -57.1286 5 -55.0504
6 -55.2561 7 -55.2705 8 -55.1555 9 -57.1951 10 -57.2206
11 -55.3084 12 -54.3907 13 -54.2744 14 -55.8204 15 -54.3253
16 -54.4415 17 -55.6304 18 -54.2142 19 -54.3101 20 -55.3509
21 -54.3668 22 -54.2051 23 -57.3789 24 -55.4888 25 -55.4847
26 -57.4225 27 -55.3881 28 -55.4957 29 -55.4598 30 -55.3067
31 -57.3555 32 -57.4033 33 -55.2684 34 -54.0728 35 -54.0283
36 -55.3854 37 -53.8311 38 -54.0979 39 -55.5319 40 -54.0987
41 -54.2666 42 -55.2151 43 -54.2285 44 -54.0871 45 -57.2675
46 -55.2918 47 -55.3719 48 -57.2596 49 -55.2381 50 -55.4455
51 -55.2127 52 -55.1596 53 -56.9033 54 -57.4528 55 -55.3295
56 -54.1627 57 -54.2510 58 -55.6557 59 -54.1346 60 -54.2295
61 -55.9399 62 -54.3434 63 -54.5203 64 -55.3625 65 -54.6308
66 -54.4736 67 -57.1763 68 -55.3476 69 -55.3527 70 -57.2442
71 -55.1929 72 -55.2960 73 -55.3381 74 -55.2692 75 -57.2816
76 -57.1332 77 -55.2623 78 -54.1262 79 -54.1791 80 -55.7041
81 -54.0912 82 -54.1438 83 -56.4074 84 -54.9759 85 -54.9731
86 -55.9901 87 -55.1419 88 -54.5789 89 -57.8279 90 -55.5573
91 -55.5623 92 -57.6709 93 -55.3675 94 -55.3971 95 -55.3792
96 -55.3606 97 -57.3075 98 -57.2485 99 -55.3961 100 -54.4974
101 -54.3845 102 -55.8140 103 -54.2646 104 -54.4732 105 -55.4154
106 -53.7433 107 -53.8085 108 -53.6102 109 -53.9408 110 -54.0060
111 -70.2326 112 -70.5755 113 -70.8662 114 -70.8221 115 -70.6478
116 -70.5280 117 -70.5563 118 -70.6530 119 -71.1394 120 -70.7575
121 -77.2236 122 -75.8018 123 -75.7741 124 -75.8980 125 -75.9596
126 -76.8194 127 -76.0548 128 -76.1471 129 -76.1050 130 -76.1115
131 -77.2634 132 -76.0510 133 -75.8968 134 -75.4892 135 -75.7128
136 -77.1580 137 -75.8062 138 -75.9831 139 -75.9707 140 -75.8431
141 -77.0891 142 -76.6566 143 -76.3974 144 -76.0262 145 -75.9418
146 -37.9120 147 -38.0639 148 -37.5782 149 -37.5916 150 -37.7125
151 -37.7241 152 -37.4482 153 -37.4670 154 -37.7163 155 -37.6135
156 -38.3723 157 -38.1772 158 -37.2386 159 -37.3731 160 -36.9155
161 -37.2391 162 -37.2955 163 -37.3807 164 -37.5371 165 -37.3976
166 -38.2444 167 -38.0777 168 -37.2110 169 -37.6803 170 -37.3704
171 -37.3946 172 -37.5816 173 -37.6861 174 -37.9999 175 -37.8314
176 -38.1384 177 -38.2272 178 -37.2330 179 -37.6396 180 -37.3323
181 -37.1600 182 -37.8299 183 -38.0683 184 -38.1458 185 -37.7047
186 -38.2928 187 -38.3318 188 -37.6625 189 -37.7038 190 -37.5599
191 -37.7769 192 -36.8388 193 -37.0042 194 -37.2989 195 -37.5377
196 -39.8177 197 -36.7791
E-fermi : -0.3420 XC(G=0): -7.3923 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9499 2.00000
2 -22.6605 2.00000
3 -22.6400 2.00000
4 -22.5885 2.00000
5 -22.5876 2.00000
6 -22.5364 2.00000
7 -22.5334 2.00000
8 -22.4973 2.00000
9 -22.4193 2.00000
10 -22.4020 2.00000
11 -22.3597 2.00000
12 -22.3561 2.00000
13 -22.3094 2.00000
14 -22.2530 2.00000
15 -22.1853 2.00000
16 -22.0581 2.00000
17 -22.0450 2.00000
18 -21.9339 2.00000
19 -21.8875 2.00000
20 -21.8497 2.00000
21 -21.8373 2.00000
22 -21.8147 2.00000
23 -21.7582 2.00000
24 -21.7001 2.00000
25 -21.4491 2.00000
26 -20.2435 2.00000
27 -19.9217 2.00000
28 -19.8523 2.00000
29 -19.8433 2.00000
30 -19.7364 2.00000
31 -19.6987 2.00000
32 -19.6965 2.00000
33 -19.6636 2.00000
34 -19.6182 2.00000
35 -19.3456 2.00000
36 -18.1299 2.00000
37 -18.0690 2.00000
38 -17.9318 2.00000
39 -17.8986 2.00000
40 -17.7102 2.00000
41 -17.2473 2.00000
42 -17.0939 2.00000
43 -17.0779 2.00000
44 -16.9367 2.00000
45 -16.8618 2.00000
46 -16.8049 2.00000
47 -16.7261 2.00000
48 -16.6480 2.00000
49 -16.5499 2.00000
50 -16.3626 2.00000
51 -15.9813 2.00000
52 -15.9132 2.00000
53 -15.8204 2.00000
54 -15.7092 2.00000
55 -15.5819 2.00000
56 -15.3216 2.00000
57 -15.2428 2.00000
58 -15.2193 2.00000
59 -15.0364 2.00000
60 -14.9633 2.00000
61 -14.9473 2.00000
62 -14.7399 2.00000
63 -14.7092 2.00000
64 -14.6796 2.00000
65 -14.3807 2.00000
66 -14.2986 2.00000
67 -14.2524 2.00000
68 -14.1837 2.00000
69 -14.1545 2.00000
70 -14.1328 2.00000
71 -14.0459 2.00000
72 -13.9877 2.00000
73 -13.9435 2.00000
74 -13.9314 2.00000
75 -13.8822 2.00000
76 -13.8225 2.00000
77 -13.6660 2.00000
78 -13.6014 2.00000
79 -13.4451 2.00000
80 -13.3359 2.00000
81 -12.9979 2.00000
82 -12.8755 2.00000
83 -12.8511 2.00000
84 -12.7546 2.00000
85 -12.6140 2.00000
86 -12.5285 2.00000
87 -12.5168 2.00000
88 -12.4556 2.00000
89 -12.4004 2.00000
90 -12.2399 2.00000
91 -12.1327 2.00000
92 -11.9659 2.00000
93 -11.9359 2.00000
94 -11.7052 2.00000
95 -11.6708 2.00000
96 -11.5742 2.00000
97 -11.4224 2.00000
98 -11.4037 2.00000
99 -11.2771 2.00000
100 -11.1754 2.00000
101 -11.1307 2.00000
102 -11.0259 2.00000
103 -11.0012 2.00000
104 -10.9566 2.00000
105 -10.9358 2.00000
106 -10.8558 2.00000
107 -10.7933 2.00000
108 -10.6447 2.00000
109 -10.6119 2.00000
110 -10.5233 2.00000
111 -10.5022 2.00000
112 -10.4839 2.00000
113 -10.3759 2.00000
114 -10.3322 2.00000
115 -10.2922 2.00000
116 -10.2297 2.00000
117 -10.2228 2.00000
118 -10.1592 2.00000
119 -10.1383 2.00000
120 -10.0589 2.00000
121 -10.0107 2.00000
122 -9.9612 2.00000
123 -9.8745 2.00000
124 -9.7532 2.00000
125 -9.6651 2.00000
126 -9.5260 2.00000
127 -9.4230 2.00000
128 -9.3717 2.00000
129 -9.2779 2.00000
130 -9.1700 2.00000
131 -9.1314 2.00000
132 -9.0718 2.00000
133 -9.0518 2.00000
134 -8.9981 2.00000
135 -8.9060 2.00000
136 -8.8152 2.00000
137 -8.7730 2.00000
138 -8.7562 2.00000
139 -8.7393 2.00000
140 -8.6618 2.00000
141 -8.6527 2.00000
142 -8.4207 2.00000
143 -8.3560 2.00000
144 -8.3027 2.00000
145 -8.2370 2.00000
146 -8.0997 2.00000
147 -8.0626 2.00000
148 -8.0410 2.00000
149 -7.9775 2.00000
150 -7.8650 2.00000
151 -7.8236 2.00000
152 -7.8073 2.00000
153 -7.7560 2.00000
154 -7.7446 2.00000
155 -7.6719 2.00000
156 -7.6307 2.00000
157 -7.5851 2.00000
158 -7.5297 2.00000
159 -7.4851 2.00000
160 -7.3835 2.00000
161 -7.3472 2.00000
162 -7.3024 2.00000
163 -7.2574 2.00000
164 -7.1730 2.00000
165 -7.1511 2.00000
166 -7.1124 2.00000
167 -7.0980 2.00000
168 -7.0788 2.00000
169 -7.0748 2.00000
170 -7.0609 2.00000
171 -7.0074 2.00000
172 -6.9850 2.00000
173 -6.9728 2.00000
174 -6.9605 2.00000
175 -6.9205 2.00000
176 -6.8887 2.00000
177 -6.8668 2.00000
178 -6.8432 2.00000
179 -6.8094 2.00000
180 -6.7762 2.00000
181 -6.7673 2.00000
182 -6.7513 2.00000
183 -6.7011 2.00000
184 -6.6929 2.00000
185 -6.6431 2.00000
186 -6.6403 2.00000
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188 -6.5936 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3828.08407 4.87623 -2998.95999 -194.04111 2249.81163 1111.40422
Hartree 5974.82038 9607.96815 6495.58290 -320.08609 1146.10240 201.70192
E(xc) -2773.14945 -2775.24302 -2772.80829 1.01647 5.78170 4.87194
Local -10784.19004-18345.89037-12192.57034 541.54758 -3324.57639 -1233.60627
n-local -1260.73389 -1259.48066 -1258.68099 -8.06524 -0.10933 -5.17294
augment 136.99474 139.25303 140.76947 -0.39104 2.29422 0.24235
Kinetic 11612.37265 11711.82363 11666.32675 -18.69603 -80.36904 -74.81945
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1521383 -11.8754675 -15.5229549 1.2845527 -1.0648059 4.6217791
in kB -11.2987783 -7.8228307 -10.2255721 0.8461847 -0.7014289 3.0445451
external PRESSURE = -9.7823937 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.412E+02 0.309E+02 0.391E+02 -.444E+02 -.354E+02 -.416E+02 0.322E+01 0.445E+01 0.246E+01 0.206E-03 -.964E-04 0.166E-03
0.476E+02 0.297E+02 0.115E+02 -.535E+02 -.298E+02 -.124E+02 0.589E+01 0.266E-01 0.832E+00 0.393E-03 -.255E-03 0.229E-03
-.454E+02 -.330E+02 -.473E+02 0.482E+02 0.373E+02 0.501E+02 -.280E+01 -.429E+01 -.278E+01 -.329E-03 -.275E-03 -.124E-03
-.678E+02 -.691E+01 -.523E+02 0.736E+02 0.624E+01 0.539E+02 -.577E+01 0.677E+00 -.154E+01 -.562E-03 -.382E-04 0.350E-04
0.598E+01 -.259E+02 -.575E+02 -.769E+01 0.275E+02 0.627E+02 0.171E+01 -.165E+01 -.518E+01 0.525E-05 0.162E-03 0.313E-03
0.734E+02 0.117E+02 0.809E-02 -.791E+02 -.125E+02 0.112E+01 0.574E+01 0.816E+00 -.112E+01 -.191E-03 0.107E-03 -.122E-03
-.337E+02 -.270E+02 0.654E+02 0.352E+02 0.295E+02 -.705E+02 -.152E+01 -.246E+01 0.516E+01 0.737E-04 0.123E-03 -.203E-03
-.411E+02 -.183E+02 0.139E+02 0.469E+02 0.194E+02 -.149E+02 -.577E+01 -.110E+01 0.990E+00 0.153E-03 -.119E-04 -.159E-03
-.408E+02 0.216E+02 0.634E+02 0.431E+02 -.230E+02 -.687E+02 -.233E+01 0.136E+01 0.525E+01 0.138E-03 -.134E-03 -.554E-04
0.243E+02 -.178E+02 -.570E+02 -.267E+02 0.192E+02 0.623E+02 0.242E+01 -.139E+01 -.522E+01 -.185E-04 0.607E-04 0.256E-03
0.228E+02 0.498E+02 0.548E+02 -.229E+02 -.549E+02 -.578E+02 0.387E-01 0.505E+01 0.299E+01 -.730E-04 -.488E-03 -.232E-03
0.380E+02 0.217E+02 0.613E+02 -.415E+02 -.223E+02 -.659E+02 0.353E+01 0.629E+00 0.464E+01 -.796E-04 -.418E-03 -.304E-04
0.222E+00 -.457E+02 -.373E+02 -.350E+00 0.508E+02 0.402E+02 0.131E+00 -.508E+01 -.295E+01 0.518E-04 -.244E-05 0.161E-03
-.278E+02 -.339E+02 -.467E+02 0.312E+02 0.344E+02 0.515E+02 -.335E+01 -.475E+00 -.478E+01 -.644E-05 0.198E-04 -.639E-04
0.381E+02 -.156E+02 -.444E+02 -.401E+02 0.170E+02 0.497E+02 0.208E+01 -.135E+01 -.535E+01 -.562E-04 0.215E-03 0.330E-03
0.439E+02 -.290E+02 -.179E+02 -.487E+02 0.320E+02 0.183E+02 0.484E+01 -.309E+01 -.431E+00 -.728E-04 0.190E-03 0.205E-03
-.145E+02 0.260E+02 0.247E+02 0.167E+02 -.275E+02 -.298E+02 -.222E+01 0.152E+01 0.507E+01 -.152E-04 -.539E-04 -.206E-03
-.398E+02 0.357E+02 0.208E+02 0.448E+02 -.386E+02 -.213E+02 -.495E+01 0.291E+01 0.462E+00 0.446E-03 -.199E-03 -.746E-04
0.565E+02 0.227E+01 0.319E+02 -.621E+02 -.412E+01 -.363E+02 0.558E+01 0.185E+01 0.433E+01 -.742E-04 0.371E-04 0.631E-04
0.908E+01 -.180E+02 0.176E+02 -.120E+02 0.198E+02 -.225E+02 0.291E+01 -.182E+01 0.486E+01 -.265E-03 0.336E-04 -.131E-03
-----------------------------------------------------------------------------------------------
0.861E+01 0.510E+01 0.602E+02 0.215E-12 0.817E-13 0.238E-12 -.862E+01 -.511E+01 -.602E+02 -.125E-01 -.227E-01 0.119E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59443 5.95584 11.87237 0.001552 0.004576 0.001093
0.29290 6.65037 12.46703 0.004946 -0.006555 0.012461
0.38373 7.92370 11.88776 0.014663 0.013023 0.006020
12.77575 8.04128 10.85671 -0.005168 -0.010247 -0.000702
1.30960 8.86443 12.32373 0.003428 0.013554 -0.001982
2.12292 8.44688 13.37031 -0.004917 0.000274 -0.013272
2.04602 7.16370 0.45885 -0.008141 -0.022121 0.001216
1.13409 6.21450 0.01397 0.007688 -0.011008 0.017515
2.89650 7.12901 1.67514 -0.007986 -0.010829 -0.009403
3.01931 9.27408 0.74148 -0.003668 -0.004554 -0.012265
3.65863 9.01909 3.10668 0.003988 0.006406 0.025776
4.59321 10.04159 3.25192 0.013877 0.007888 -0.006932
4.67776 10.74971 4.45151 -0.000848 -0.004324 -0.005607
3.82138 10.41136 5.49688 0.000887 0.009812 0.014092
2.89009 9.37570 5.35970 -0.011618 -0.009563 0.000434
2.80853 8.67992 4.16830 -0.010304 -0.009419 0.002866
4.46433 12.20380 7.01702 0.016979 -0.002571 0.000113
5.85269 12.30210 7.04352 -0.007741 -0.003253 -0.000380
6.43679 0.02567 7.61705 -0.002607 -0.004922 -0.002240
5.62654 1.03115 8.14418 0.007983 0.007314 0.001934
4.23419 0.94081 8.07290 -0.002359 -0.003495 -0.002393
3.65725 13.22486 7.50330 -0.007663 -0.000035 0.002707
7.18109 2.04368 9.84093 -0.000415 0.010718 0.005101
7.30056 3.41151 10.41472 -0.012374 -0.007427 -0.011759
6.34171 4.22791 9.80694 -0.007700 0.001498 -0.007723
5.65718 3.43664 8.76476 0.003719 0.002962 -0.000150
6.13353 5.55579 10.16397 -0.008735 -0.001298 -0.009728
7.00364 6.03421 11.13364 0.007969 0.010384 0.013116
7.98298 5.22605 11.71615 0.008841 -0.002310 0.012734
8.15736 3.88400 11.40054 0.001704 0.004649 0.016489
8.83574 6.07499 12.57208 -0.010343 0.016338 -0.005779
7.19615 7.42525 11.62161 0.008651 -0.004646 0.002867
9.25931 8.52927 12.56143 0.009522 -0.005013 -0.000758
10.26515 8.46652 0.06021 0.005674 0.003647 0.007605
11.26124 9.43262 0.08348 0.002827 -0.008311 0.005257
11.23286 10.48382 12.64243 -0.001167 0.003150 -0.006669
10.19765 10.58924 11.71483 -0.000697 -0.003940 -0.005010
9.21195 9.60974 11.66662 0.001295 0.006144 -0.003568
12.58647 11.91954 0.42255 0.006793 -0.001793 -0.000933
0.45469 12.04775 0.79948 0.003563 0.004014 0.008204
0.77186 12.44046 2.10537 0.006263 -0.001222 -0.000632
13.21093 12.73746 2.99671 0.003027 0.003635 -0.004119
11.87702 12.71319 2.56656 0.003304 0.000182 0.001260
11.55931 12.28975 1.29269 0.002345 0.004117 0.004496
12.55632 12.25469 5.28825 0.012015 0.007247 -0.000110
12.60944 12.96730 6.56885 0.008450 0.003041 0.004196
0.19508 0.48110 6.50629 0.011678 0.006952 0.001469
0.67930 0.53507 5.08235 -0.009432 -0.008508 0.007164
0.61709 1.16652 7.64235 0.011985 -0.000453 -0.009010
13.31914 0.96140 8.79127 0.006192 0.005502 0.009496
12.15328 0.20119 8.76348 -0.007388 0.000309 -0.002936
11.78555 12.82535 7.67318 -0.000368 0.003233 0.000085
11.45549 0.30809 10.05562 -0.000991 0.005602 -0.001457
0.04705 1.48764 10.20729 0.010568 -0.019825 -0.009896
11.92421 1.46408 12.21805 -0.002341 0.004154 0.005239
10.57500 1.47630 12.61624 -0.001029 0.001626 0.003560
10.21136 1.91945 0.41559 -0.000334 -0.003359 -0.001764
11.18444 2.38283 1.30210 0.004255 -0.001950 0.004483
12.52908 2.35072 0.92741 -0.001734 -0.002174 -0.002080
12.90057 1.88231 13.14163 -0.002030 0.000199 -0.003011
9.79060 3.36766 3.06314 0.004852 -0.000456 -0.006282
8.84142 4.00805 2.25924 0.003412 -0.001706 0.002985
7.77147 4.68414 2.85007 -0.004083 0.000350 0.001073
7.64075 4.72376 4.23601 -0.000104 0.001798 -0.008740
8.58701 4.06953 5.03736 -0.000188 -0.000161 -0.006878
9.65147 3.38999 4.45885 -0.001562 0.002242 -0.005293
5.40517 5.34396 5.39771 -0.010028 -0.006746 -0.000299
5.13105 6.48261 6.34706 0.006994 -0.006125 -0.008441
6.24087 7.33590 6.34142 0.007192 0.005368 -0.003551
7.18280 6.85110 5.31182 0.002283 -0.000732 -0.008144
6.39080 8.41083 7.21400 0.004669 -0.002802 -0.010687
5.32313 8.61354 8.07504 -0.008603 -0.000107 0.008760
4.16877 7.82940 8.03122 -0.010280 -0.003285 -0.000808
4.03985 6.73186 7.17814 -0.007071 -0.000982 0.002916
3.16754 8.44736 8.94381 -0.005123 0.005087 0.007643
5.12501 9.70906 9.05317 -0.001821 -0.004172 0.001241
3.06277 10.73316 10.02190 -0.002596 -0.012939 -0.002648
1.70031 10.88514 9.74534 -0.004975 0.001209 0.003530
1.02930 12.05122 10.09989 -0.008819 -0.002055 -0.001455
1.73245 13.12851 10.64411 0.006993 0.004322 0.005804
3.06220 12.93644 11.03152 -0.003460 -0.002235 -0.001604
3.72074 11.74094 10.74754 0.003897 -0.007953 0.000870
1.49654 3.63399 10.05774 0.007167 -0.002257 -0.007916
0.09568 3.05959 10.21425 -0.001445 0.003140 -0.000413
12.57089 3.57853 9.22580 0.005205 0.001105 -0.001179
12.96960 4.28050 8.14081 -0.007322 0.001107 -0.006431
0.90661 4.50840 7.86226 0.004578 -0.008836 -0.003896
1.86329 4.16948 8.75630 0.001233 0.001034 -0.003980
11.07759 5.83115 7.92639 0.002912 -0.004770 0.002867
10.87338 6.95709 7.01306 0.001736 -0.004385 -0.009724
11.51894 6.67136 5.80078 -0.001546 -0.010297 0.010654
12.30559 5.42721 5.98754 -0.007614 0.009287 -0.001426
11.39464 7.49545 4.68626 -0.004117 0.003439 -0.003946
10.63553 8.64005 4.90189 -0.005766 0.002507 -0.004554
10.11278 8.97327 6.15364 0.005576 0.002341 -0.016322
10.19033 8.13903 7.25510 -0.004516 -0.006049 0.001433
9.33331 10.21792 6.02779 -0.003821 0.009080 -0.004597
10.10074 9.61972 3.92202 -0.000774 -0.001171 0.004579
8.61385 11.64297 4.14448 0.003502 -0.014034 -0.003015
7.81983 11.52639 3.00047 -0.001352 -0.001229 -0.003454
7.02464 12.59562 2.59000 -0.006534 -0.000417 -0.004170
7.02765 0.37804 3.33824 0.003191 -0.007643 0.002248
7.86513 0.50632 4.45088 -0.002548 0.010076 0.002172
8.66050 12.85164 4.84925 0.004249 0.005619 0.003346
5.57972 1.72818 1.94194 0.003859 0.001534 0.008336
4.38907 2.45114 2.04679 -0.001935 0.005469 -0.000591
3.74728 2.85879 0.88079 -0.006804 0.004411 0.004336
4.27392 2.53834 13.09685 0.003648 0.000679 -0.002651
5.46047 1.80998 13.01706 0.003897 -0.005285 -0.005977
6.13367 1.41122 0.69994 0.000802 0.002219 -0.007779
12.05861 6.84821 10.95415 -0.011354 0.000081 -0.006385
3.40037 8.44532 1.83249 0.008326 -0.000041 0.000315
6.19013 2.13772 8.82995 0.000156 0.000248 -0.002366
8.39514 7.41254 12.37754 0.006966 0.004908 -0.006939
13.39080 12.95024 4.39494 0.001497 -0.001097 -0.005226
12.28129 1.04674 10.90284 -0.011601 -0.000130 -0.000934
6.71416 5.60012 4.88937 0.016977 0.005523 -0.005562
3.76839 9.61147 9.48812 -0.000195 -0.001980 0.000116
12.04520 4.99519 7.33104 0.006366 -0.000119 0.015667
9.30907 10.52814 4.66489 0.001230 -0.002636 0.009484
3.78278 11.03092 6.72044 -0.005903 -0.006024 -0.012924
12.16459 4.83673 12.12146 -0.003554 -0.000696 0.000791
12.53645 8.94591 10.06938 -0.005996 -0.000198 -0.007657
3.09191 6.19793 2.44126 0.006080 0.003499 0.006659
3.32729 10.44747 0.60453 0.003312 -0.005982 0.000131
12.26272 11.42703 12.63599 0.009357 0.002446 -0.005510
7.75658 1.02477 10.18198 -0.006467 0.018533 0.010152
4.80076 3.81507 7.97677 0.007364 -0.001635 -0.001418
9.75831 5.71079 13.28301 0.007050 0.007317 0.017612
6.48836 8.39821 11.40782 -0.008754 -0.008883 0.000770
10.93915 2.75519 2.61556 -0.008132 0.006138 0.004274
11.94579 11.22236 5.04568 -0.004564 -0.007904 -0.001665
1.51057 1.26962 4.58147 0.013851 0.005463 -0.003062
10.34221 13.25375 10.29958 -0.000507 0.009126 0.008168
2.26151 3.70916 11.02591 -0.002822 0.001489 0.000583
1.22978 1.01081 10.84984 0.005379 -0.002367 -0.002665
4.70703 4.39397 5.10942 0.003200 0.013438 0.002433
8.17902 7.41029 4.87384 -0.014058 -0.008937 0.001886
2.02875 8.04447 9.15215 -0.000181 0.005759 0.010234
5.93472 10.55196 9.39315 -0.005071 -0.016868 -0.008676
6.19933 1.44755 3.14571 -0.011393 0.016423 0.000269
10.52567 5.62505 9.00597 -0.003728 0.004439 -0.002742
13.06047 4.86649 5.21255 -0.003788 -0.001200 -0.011191
8.77482 10.83666 6.93094 0.011977 -0.017891 -0.002091
10.24250 9.63732 2.71413 -0.000460 0.002650 0.006213
1.35332 9.87257 11.91788 -0.004421 -0.005357 -0.004810
1.03633 5.22889 0.46958 -0.000699 -0.000775 0.003571
5.23050 10.31267 2.41314 0.002656 0.000893 -0.000046
5.38757 11.56865 4.55099 0.000391 -0.001082 -0.001335
2.21224 9.15946 6.18588 -0.007408 -0.006781 -0.007004
2.06641 7.89154 4.04895 -0.012248 -0.008721 -0.003371
6.49207 11.49498 6.69406 0.005714 -0.001227 0.003492
7.51983 0.08359 7.70719 0.012031 -0.008840 -0.006888
3.61532 1.72376 8.50328 -0.016765 0.010018 0.003702
2.58003 13.08092 7.49547 -0.001212 0.004465 0.009357
5.37309 6.17583 9.69301 -0.007593 0.004863 -0.008965
8.93564 3.27402 11.85806 0.010826 0.003409 0.018821
10.28309 7.65786 0.78235 0.005178 0.006711 0.011478
12.03788 9.38685 0.84498 0.005397 0.000896 0.004989
10.15799 11.43584 11.03322 0.001248 0.004817 -0.014373
8.40989 9.69760 10.93492 0.002170 0.004432 -0.003959
1.25187 11.78979 0.10277 0.007250 0.002289 -0.000312
1.81337 12.47195 2.42624 0.007090 0.000090 0.000234
11.07887 13.00217 3.24979 0.002996 0.001506 -0.002141
10.51990 12.21871 0.97503 0.011488 0.004536 -0.000058
1.48316 1.82553 7.61226 0.006806 0.000651 0.000830
10.92128 12.15960 7.70252 -0.005066 0.001811 0.005605
9.80854 1.10479 11.93876 -0.005003 -0.005916 -0.001051
9.16387 1.87993 0.71190 -0.004995 -0.003618 0.002882
13.28743 2.66787 1.64486 0.004716 -0.000954 0.001705
0.48741 1.84458 12.88567 0.002696 -0.003149 -0.000088
8.97448 4.04712 1.18165 -0.001573 -0.001716 -0.000675
7.05254 5.21820 2.22725 -0.003082 -0.001819 -0.009742
8.49484 4.11825 6.12466 0.000197 -0.000310 0.005383
10.40320 2.88851 5.07004 0.001672 0.000722 0.006046
7.26407 9.06234 7.22521 0.008351 -0.001330 -0.005195
3.14481 6.11506 7.15763 -0.017120 -0.004091 0.000589
1.12868 10.08467 9.28392 -0.007466 -0.008918 -0.002795
13.43096 12.07594 9.93948 -0.003483 -0.009674 -0.003590
3.58755 0.33842 11.54526 0.006817 -0.005169 0.006897
4.76061 11.62058 11.03764 0.004183 0.003384 0.010974
13.23604 3.35890 11.22412 0.003708 -0.005866 0.003470
11.51437 3.40906 9.42712 -0.002812 -0.003440 0.008902
1.17818 4.98227 6.91865 -0.000282 -0.004652 -0.002217
2.91587 4.38368 8.57625 -0.000570 0.002804 -0.003508
11.82763 7.24527 3.71770 0.002827 -0.002035 -0.014485
9.73752 8.38496 8.21545 -0.001574 -0.004731 0.017112
7.80080 10.58657 2.44949 -0.007104 0.000108 -0.004505
6.36906 12.48070 1.72837 -0.001803 -0.000319 -0.000827
7.84684 1.44237 5.00391 0.003229 0.014276 0.009849
9.29216 12.94275 5.73003 0.002761 0.015123 0.012061
4.00177 2.69720 3.03653 -0.003620 0.010472 -0.003939
2.82710 3.43930 0.95749 -0.010986 0.008483 -0.003731
5.88032 1.53189 12.05012 -0.008022 0.000929 -0.001332
7.07173 0.86271 0.62428 -0.005129 0.008134 -0.000968
11.27608 6.59548 10.34301 -0.015336 -0.001693 -0.010014
3.75496 2.86109 12.19694 -0.011157 0.001859 -0.009499
-----------------------------------------------------------------------------------
total drift: -0.021693 -0.029974 0.031276
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4165116460 eV
energy without entropy= -1428.4647483763 energy(sigma->0) = -1428.43259056
d Force = 0.4897128E-03[ 0.312E-03, 0.667E-03] d Energy = 0.5231375E-03-0.334E-04
d Force = 0.3339914E+01[ 0.334E+01, 0.334E+01] d Ewald = 0.3339913E+01 0.666E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000523 1 .order -0.000490 -0.000667 -0.000312
(g-gl).g = 0.246E-02 g.g = 0.227E-02 gl.gl = 0.262E-02
g(Force) = 0.227E-02 g(Stress)= 0.000E+00 ortho = 0.571E-04
gamma = 0.93866
trial = 0.28762
opt step = 0.54047 (harmonic = 0.54047) maximal distance =0.00189696
next E = -1428.416615 (d E = -0.00063)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.2362769E-04 (-0.9510069E-02)
number of electron 692.0000030 magnetization
augmentation part 29.5235980 magnetization
free energy = -0.142841653548E+04 energy without entropy= -0.142846480859E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1689484E-03 (-0.2120208E-03)
number of electron 692.0000030 magnetization
augmentation part 29.5240328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9119
0.9119
free energy = -0.142841670442E+04 energy without entropy= -0.142846498246E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.1130527E-04 (-0.5449321E-05)
number of electron 692.0000030 magnetization
augmentation part 29.5236288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
0.9647 1.9379
free energy = -0.142841669312E+04 energy without entropy= -0.142846494250E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 772
total energy-change (2. order) : 0.9393261E-07 (-0.3030098E-05)
number of electron 692.0000030 magnetization
augmentation part 29.5236288 magnetization
free energy = -0.142841669302E+04 energy without entropy= -0.142846492483E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1046 2 -55.1893 3 -55.2095 4 -57.1289 5 -55.0503
6 -55.2563 7 -55.2708 8 -55.1555 9 -57.1960 10 -57.2213
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3829.37710 2.04590 -2997.77164 -193.77162 2249.47614 1110.86818
Hartree 5973.33112 9606.00473 6496.21497 -319.96687 1146.06038 201.32185
E(xc) -2773.12096 -2775.21865 -2772.77778 1.01769 5.78051 4.87177
Local -10781.36592-18341.24318-12194.35803 541.16685 -3324.24486 -1232.68002
n-local -1260.69198 -1259.44334 -1258.64841 -8.06554 -0.10813 -5.16667
augment 136.99425 139.25761 140.77206 -0.39243 2.29583 0.24038
Kinetic 11612.15136 11711.73617 11666.10643 -18.74810 -80.32465 -74.86434
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.2616757 -12.0432092 -15.6448542 1.2399811 -1.0647643 4.5911439
in kB -11.3709348 -7.9333287 -10.3058718 0.8168236 -0.7014015 3.0243645
external PRESSURE = -9.8700451 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
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length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.859E+01 0.510E+01 0.602E+02 -.139E-12 -.131E-12 0.137E-11 -.861E+01 -.511E+01 -.602E+02 -.864E-02 -.201E-01 0.142E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59401 5.95574 11.87266 0.004150 0.012005 -0.001811
0.29261 6.65023 12.46718 0.002772 -0.005403 0.009419
0.38352 7.92355 11.88781 0.015944 0.012029 0.006163
12.77580 8.04134 10.85662 -0.009020 -0.024529 0.006451
1.30947 8.86412 12.32359 0.009589 0.022811 0.000009
2.12305 8.44662 13.37010 -0.001881 -0.002367 -0.007222
2.04609 7.16337 0.45870 -0.005589 -0.017867 0.003751
1.13385 6.21433 0.01390 0.012605 -0.015600 0.025212
2.89662 7.12862 1.67527 -0.009560 -0.017417 -0.007868
3.01965 9.27388 0.74141 -0.007741 -0.000341 -0.017529
3.65865 9.01891 3.10644 0.008461 0.014358 0.037726
4.59332 10.04161 3.25182 0.007560 0.000848 -0.006002
4.67765 10.74951 4.45151 -0.011774 -0.011694 0.001659
3.82104 10.41110 5.49709 0.003065 0.004690 -0.002053
2.88964 9.37534 5.35961 -0.001426 -0.002401 -0.006014
2.80835 8.67982 4.16798 -0.009077 -0.008068 0.004396
4.46419 12.20358 7.01722 0.009803 -0.006135 -0.002645
5.85244 12.30197 7.04352 0.001574 -0.009042 -0.001201
6.43703 0.02538 7.61694 -0.011089 -0.000238 -0.000546
5.62667 1.03108 8.14399 0.013517 0.002458 -0.001407
4.23436 0.94058 8.07287 -0.004690 0.003819 0.000155
3.65725 13.22476 7.50346 -0.012988 -0.006694 0.001213
7.18077 2.04377 9.84093 0.005175 0.006131 0.008997
7.30050 3.41167 10.41486 -0.006811 -0.010572 -0.006443
6.34189 4.22803 9.80705 -0.014361 0.012208 -0.011440
5.65732 3.43703 8.76448 -0.000482 -0.001599 -0.005483
6.13364 5.55607 10.16420 -0.004589 -0.006623 -0.008608
7.00358 6.03448 11.13416 0.003511 0.013433 0.011584
7.98272 5.22633 11.71675 0.018330 -0.011609 0.017470
8.15725 3.88420 11.40110 -0.007914 0.006818 0.007261
8.83592 6.07504 12.57292 -0.039256 0.031902 -0.028096
7.19606 7.42571 11.62229 0.019367 -0.022754 0.001970
9.25956 8.52970 12.56158 0.003647 -0.007241 -0.003555
10.26535 8.46712 0.06040 0.002029 0.000167 0.005985
11.26150 9.43293 0.08344 0.009941 -0.005488 0.007532
11.23326 10.48393 12.64224 0.000382 0.007602 -0.006905
10.19803 10.58925 11.71461 0.002077 0.000419 -0.006808
9.21212 9.60998 11.66646 0.003148 0.005685 -0.002239
12.58696 11.91993 0.42249 0.005048 -0.006828 -0.005372
0.45515 12.04790 0.79957 0.003352 0.006362 0.010567
0.77216 12.44059 2.10561 0.006017 -0.003142 -0.007102
13.21108 12.73764 2.99677 0.010235 0.002787 -0.003866
11.87733 12.71330 2.56641 0.000376 0.002424 0.007204
11.55974 12.28991 1.29259 0.000843 0.005244 0.002094
12.55649 12.25448 5.28808 0.026474 0.037119 0.013077
12.60957 12.96721 6.56878 0.011191 0.006055 0.004393
0.19525 0.48104 6.50637 0.012679 0.004749 -0.004117
0.67976 0.53519 5.08233 -0.031529 -0.026804 0.023431
0.61737 1.16637 7.64235 0.013922 0.003536 -0.004993
13.31930 0.96157 8.79124 0.003910 0.000540 0.016852
12.15339 0.20134 8.76349 -0.008969 0.001045 -0.007491
11.78565 12.82551 7.67308 -0.002467 0.001677 0.002493
11.45514 0.30849 10.05542 0.009234 0.008002 -0.003500
0.04717 1.48742 10.20765 0.007293 -0.009388 -0.020135
11.92406 1.46404 12.21814 0.001470 0.003760 0.002643
10.57496 1.47612 12.61640 -0.005614 -0.000770 -0.001624
10.21137 1.91927 0.41568 -0.000081 -0.003673 -0.002164
11.18451 2.38264 1.30201 0.004811 0.001084 0.008636
12.52916 2.35057 0.92733 -0.003598 -0.002419 0.000260
12.90054 1.88216 13.14162 0.002296 -0.000168 -0.005138
9.79056 3.36768 3.06307 0.009787 -0.002360 -0.007591
8.84147 4.00799 2.25904 0.004190 -0.003430 0.005511
7.77147 4.68390 2.84982 -0.008048 0.004944 0.003675
7.64070 4.72381 4.23583 0.001413 -0.002043 -0.012620
8.58687 4.06952 5.03720 0.000503 0.000976 -0.001860
9.65148 3.39012 4.45882 -0.002957 0.002193 -0.010666
5.40524 5.34408 5.39734 -0.030339 -0.032023 -0.004519
5.13081 6.48235 6.34669 0.008998 -0.001069 -0.007418
6.24058 7.33570 6.34109 0.009960 0.010907 0.000515
7.18260 6.85102 5.31158 0.022848 0.011904 -0.016960
6.39062 8.41054 7.21384 0.003731 -0.001419 -0.009681
5.32302 8.61323 8.07511 -0.012372 -0.003269 0.008530
4.16871 7.82899 8.03121 -0.017154 -0.001718 0.001651
4.03965 6.73158 7.17780 -0.006378 0.002051 0.006346
3.16725 8.44691 8.94414 -0.010843 0.002309 0.007419
5.12473 9.70860 9.05337 0.009166 0.010818 0.004732
3.06270 10.73299 10.02228 -0.001788 -0.011563 -0.000690
1.70026 10.88502 9.74557 -0.000826 0.002171 0.004058
1.02928 12.05106 10.10003 -0.011772 0.001963 -0.000034
1.73237 13.12839 10.64438 0.009602 0.000680 0.004755
3.06221 12.93618 11.03168 -0.007742 0.002113 -0.000358
3.72087 11.74076 10.74793 0.003334 -0.009204 -0.000002
1.49684 3.63404 10.05784 0.007095 0.002318 -0.014924
0.09600 3.05975 10.21435 -0.000314 -0.002278 0.006105
12.57113 3.57855 9.22601 0.005321 0.001681 -0.002800
12.96956 4.28025 8.14072 -0.005124 0.000401 -0.005274
0.90662 4.50812 7.86214 0.000390 -0.007820 -0.005921
1.86330 4.16950 8.75616 0.011205 0.000088 -0.001103
11.07753 5.83089 7.92631 0.005073 -0.017099 0.006006
10.87358 6.95657 7.01295 -0.006639 0.010326 -0.002658
11.51909 6.67093 5.80083 -0.001957 -0.006216 -0.002982
12.30558 5.42665 5.98734 -0.020402 0.019094 0.011986
11.39470 7.49505 4.68618 -0.011137 0.011306 0.005794
10.63555 8.63993 4.90198 -0.001277 -0.001634 -0.017573
10.11290 8.97311 6.15358 0.003278 0.000912 -0.006250
10.19049 8.13864 7.25517 -0.000951 -0.004286 -0.012058
9.33353 10.21790 6.02769 -0.016512 0.022088 0.010926
10.10073 9.61991 3.92185 0.001932 -0.004756 0.005544
8.61365 11.64348 4.14444 0.008073 -0.019600 0.000845
7.81943 11.52690 3.00049 0.004363 -0.000917 0.003887
7.02440 12.59619 2.59008 -0.012189 -0.007078 -0.013871
7.02747 0.37840 3.33818 0.003031 -0.000251 0.004837
7.86510 0.50659 4.45077 -0.007026 0.016068 0.001866
8.66048 12.85209 4.84935 0.005648 0.005926 0.005417
5.57948 1.72884 1.94195 0.004980 -0.002519 0.001508
4.38869 2.45167 2.04665 0.002905 0.004251 0.001379
3.74704 2.85911 0.88044 -0.008843 0.005393 0.005951
4.27372 2.53839 13.09653 -0.000412 0.002622 0.002331
5.46026 1.81001 13.01699 0.002923 -0.004686 -0.012268
6.13344 1.41150 0.69987 -0.004318 0.006930 -0.000952
12.05840 6.84824 10.95426 -0.012220 -0.003432 -0.005875
3.40066 8.44509 1.83262 0.003535 -0.005786 -0.014329
6.19018 2.13785 8.82948 0.004074 0.006591 0.004220
8.39524 7.41283 12.37812 0.005915 0.007698 -0.007069
13.39105 12.95034 4.39501 0.000701 -0.003011 -0.011467
12.28104 1.04698 10.90277 -0.009880 -0.001418 0.002362
6.71409 5.60008 4.88919 0.018613 0.005560 -0.008479
3.76799 9.61122 9.48855 0.009496 -0.011392 -0.007073
12.04512 4.99470 7.33080 0.005380 -0.000426 0.021226
9.30924 10.52853 4.66480 0.000359 -0.004830 0.010309
3.78242 11.03056 6.72041 -0.002268 0.003618 -0.003957
12.16418 4.83672 12.12199 -0.005807 -0.002436 0.000120
12.53658 8.94571 10.06922 -0.006812 0.007838 -0.013887
3.09166 6.19734 2.44152 0.004785 0.016745 -0.002560
3.32733 10.44746 0.60425 0.002636 -0.018119 0.003772
12.26319 11.42727 12.63581 0.008280 0.001615 -0.003485
7.75602 1.02478 10.18252 -0.011442 0.023984 0.006610
4.80086 3.81539 7.97632 0.015418 -0.002636 0.006273
9.75824 5.71133 13.28367 0.027703 -0.003624 0.033283
6.48841 8.39842 11.40812 -0.015869 0.003635 0.000721
10.93930 2.75528 2.61543 -0.011580 0.007630 0.006815
11.94598 11.22260 5.04568 -0.017768 -0.032913 -0.010003
1.51088 1.26952 4.58177 0.031182 0.020351 -0.014385
10.34182 13.25443 10.29920 -0.006606 0.006887 0.008772
2.26198 3.70980 11.02581 -0.003839 -0.000069 0.001342
1.22974 1.01075 10.85019 0.006881 -0.007052 -0.001765
4.70687 4.39377 5.10916 0.018185 0.031721 0.006172
8.17908 7.41035 4.87340 -0.035184 -0.020127 0.011417
2.02838 8.04387 9.15260 0.011997 0.009240 0.007379
5.93462 10.55182 9.39300 -0.017950 -0.029475 -0.011953
6.19923 1.44807 3.14557 -0.010461 0.016858 0.003806
10.52562 5.62435 9.00586 -0.002293 0.008050 -0.006497
13.06012 4.86605 5.21241 0.010498 -0.012363 -0.026010
8.77480 10.83668 6.93113 0.023580 -0.030074 -0.019694
10.24250 9.63740 2.71391 -0.001508 0.002895 0.012220
1.35327 9.87251 11.91784 -0.005201 -0.012047 -0.003007
1.03620 5.22865 0.46980 -0.001271 0.004089 0.000402
5.23067 10.31279 2.41311 0.002559 0.000610 0.000320
5.38730 11.56822 4.55119 0.005884 0.005539 -0.000539
2.21181 9.15905 6.18554 -0.011500 -0.008325 -0.002707
2.06618 7.89154 4.04841 -0.012440 -0.009310 -0.003563
6.49172 11.49467 6.69397 0.004075 0.001080 0.004556
7.52011 0.08298 7.70696 0.011109 -0.008197 -0.006822
3.61552 1.72364 8.50336 -0.014882 0.008012 0.002178
2.57995 13.08081 7.49569 0.001317 0.005403 0.009777
5.37338 6.17610 9.69301 -0.008295 0.005572 -0.008947
8.93547 3.27425 11.85850 0.013130 0.001449 0.020667
10.28303 7.65865 0.78270 0.005701 0.005753 0.012421
12.03837 9.38707 0.84480 0.003779 0.001329 0.004409
10.15877 11.43575 11.03276 0.000230 0.003483 -0.013113
8.41017 9.69818 10.93458 0.002899 0.002210 -0.001857
1.25229 11.79003 0.10277 0.007716 0.002004 0.000654
1.81370 12.47179 2.42640 0.006654 0.000790 0.001511
11.07915 13.00214 3.24973 0.003253 0.001376 -0.003499
10.52034 12.21901 0.97488 0.011392 0.004002 -0.000394
1.48362 1.82531 7.61244 0.004355 -0.001245 -0.000108
10.92125 12.15980 7.70241 -0.003431 0.003091 0.005762
9.80855 1.10439 11.93880 -0.002829 -0.003897 0.001855
9.16395 1.87976 0.71196 -0.007336 -0.003750 0.004177
13.28749 2.66773 1.64476 0.005260 -0.000730 0.002284
0.48747 1.84431 12.88568 -0.000611 -0.002909 0.000128
8.97469 4.04705 1.18152 -0.001934 -0.001903 -0.002069
7.05247 5.21787 2.22694 -0.002493 -0.002177 -0.009315
8.49466 4.11813 6.12460 0.000248 0.000059 0.002132
10.40326 2.88881 5.06993 0.003120 -0.000713 0.008052
7.26390 9.06211 7.22508 0.007858 -0.002260 -0.005695
3.14452 6.11497 7.15725 -0.017847 -0.005185 0.000454
1.12888 10.08461 9.28386 -0.009046 -0.010193 -0.002981
13.43092 12.07580 9.93957 -0.003195 -0.009449 -0.003793
3.58725 0.33831 11.54541 0.008828 -0.004790 0.007627
4.76078 11.62071 11.03831 0.001474 0.001713 0.009170
13.23667 3.35904 11.22437 0.002624 -0.006202 0.002126
11.51474 3.40903 9.42763 -0.004763 -0.003644 0.008876
1.17814 4.98185 6.91848 0.000200 -0.004196 -0.003300
2.91604 4.38385 8.57602 -0.007067 0.001467 -0.002650
11.82747 7.24508 3.71760 0.004719 -0.003694 -0.017290
9.73778 8.38468 8.21541 -0.003171 -0.004785 0.020910
7.80043 10.58707 2.44972 -0.007577 -0.002028 -0.006659
6.36878 12.48107 1.72833 0.000534 0.001107 0.002925
7.84653 1.44277 5.00360 0.004309 0.013727 0.010603
9.29206 12.94364 5.73033 0.000579 0.012306 0.007287
4.00153 2.69784 3.03650 -0.003910 0.010449 -0.006843
2.82679 3.43973 0.95727 -0.007971 0.006363 -0.005558
5.87996 1.53185 12.04991 -0.007872 0.000744 0.001380
7.07146 0.86323 0.62430 -0.001132 0.005285 -0.000943
11.27595 6.59531 10.34302 -0.014185 -0.000316 -0.009399
3.75447 2.86101 12.19672 -0.009294 0.001111 -0.009682
-----------------------------------------------------------------------------------
total drift: -0.022678 -0.026638 0.031518
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4166930243 eV
energy without entropy= -1428.4649248299 energy(sigma->0) = -1428.43277029
d Force = 0.1465698E-03[ 0.187E-04, 0.274E-03] d Energy = 0.1813783E-03-0.348E-04
d Force = 0.2935017E+01[ 0.293E+01, 0.294E+01] d Ewald = 0.2935018E+01-0.180E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3046579E-03 (-0.9601798E-02)
number of electron 692.0000029 magnetization
augmentation part 29.5225097 magnetization
free energy = -0.142841699778E+04 energy without entropy= -0.142846521682E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1707580E-03 (-0.2168388E-03)
number of electron 692.0000029 magnetization
augmentation part 29.5228565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9308
0.9308
free energy = -0.142841716853E+04 energy without entropy= -0.142846543097E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.1162224E-04 (-0.5796234E-05)
number of electron 692.0000029 magnetization
augmentation part 29.5225406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
0.9914 1.8891
free energy = -0.142841715691E+04 energy without entropy= -0.142846540711E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 748
total energy-change (2. order) : 0.2840025E-06 (-0.2850603E-05)
number of electron 692.0000029 magnetization
augmentation part 29.5225406 magnetization
free energy = -0.142841715663E+04 energy without entropy= -0.142846540644E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1048 2 -55.1897 3 -55.2100 4 -57.1292 5 -55.0502
6 -55.2566 7 -55.2710 8 -55.1553 9 -57.1957 10 -57.2206
11 -55.3071 12 -54.3902 13 -54.2731 14 -55.8207 15 -54.3244
16 -54.4404 17 -55.6316 18 -54.2154 19 -54.3121 20 -55.3524
21 -54.3679 22 -54.2064 23 -57.3781 24 -55.4892 25 -55.4853
26 -57.4230 27 -55.3884 28 -55.4960 29 -55.4604 30 -55.3076
31 -57.3567 32 -57.4032 33 -55.2690 34 -54.0727 35 -54.0284
36 -55.3854 37 -53.8320 38 -54.0992 39 -55.5315 40 -54.0988
41 -54.2666 42 -55.2150 43 -54.2283 44 -54.0868 45 -57.2683
46 -55.2917 47 -55.3718 48 -57.2604 49 -55.2384 50 -55.4461
51 -55.2128 52 -55.1597 53 -56.9036 54 -57.4540 55 -55.3296
56 -54.1623 57 -54.2510 58 -55.6558 59 -54.1346 60 -54.2298
61 -55.9394 62 -54.3431 63 -54.5202 64 -55.3623 65 -54.6307
66 -54.4733 67 -57.1756 68 -55.3475 69 -55.3525 70 -57.2432
71 -55.1932 72 -55.2965 73 -55.3387 74 -55.2696 75 -57.2827
76 -57.1333 77 -55.2641 78 -54.1275 79 -54.1806 80 -55.7054
81 -54.0922 82 -54.1460 83 -56.4071 84 -54.9758 85 -54.9716
86 -55.9893 87 -55.1407 88 -54.5782 89 -57.8276 90 -55.5575
91 -55.5625 92 -57.6709 93 -55.3683 94 -55.3975 95 -55.3796
96 -55.3614 97 -57.3074 98 -57.2490 99 -55.3982 100 -54.4985
101 -54.3855 102 -55.8144 103 -54.2654 104 -54.4752 105 -55.4151
106 -53.7429 107 -53.8083 108 -53.6097 109 -53.9399 110 -54.0050
111 -70.2317 112 -70.5746 113 -70.8651 114 -70.8213 115 -70.6487
116 -70.5282 117 -70.5566 118 -70.6531 119 -71.1382 120 -70.7571
121 -77.2252 122 -75.8017 123 -75.7744 124 -75.8992 125 -75.9603
126 -76.8176 127 -76.0543 128 -76.1476 129 -76.1053 130 -76.1108
131 -77.2626 132 -76.0512 133 -75.8966 134 -75.4897 135 -75.7130
136 -77.1615 137 -75.8065 138 -75.9827 139 -75.9719 140 -75.8436
141 -77.0879 142 -76.6568 143 -76.3970 144 -76.0261 145 -75.9421
146 -37.9114 147 -38.0632 148 -37.5798 149 -37.5924 150 -37.7143
151 -37.7238 152 -37.4474 153 -37.4665 154 -37.7144 155 -37.6147
156 -38.3714 157 -38.1768 158 -37.2388 159 -37.3729 160 -36.9146
161 -37.2392 162 -37.2944 163 -37.3803 164 -37.5370 165 -37.3982
166 -38.2434 167 -38.0762 168 -37.2087 169 -37.6809 170 -37.3702
171 -37.3941 172 -37.5819 173 -37.6855 174 -37.9978 175 -37.8314
176 -38.1374 177 -38.2267 178 -37.2341 179 -37.6405 180 -37.3326
181 -37.1609 182 -37.8290 183 -38.0664 184 -38.1452 185 -37.7018
186 -38.2922 187 -38.3318 188 -37.6641 189 -37.7039 190 -37.5594
191 -37.7762 192 -36.8372 193 -37.0020 194 -37.2982 195 -37.5389
196 -39.8163 197 -36.7768
E-fermi : -0.3418 XC(G=0): -7.3926 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9500 2.00000
2 -22.6634 2.00000
3 -22.6409 2.00000
4 -22.5872 2.00000
5 -22.5862 2.00000
6 -22.5355 2.00000
7 -22.5309 2.00000
8 -22.4960 2.00000
9 -22.4196 2.00000
10 -22.4017 2.00000
11 -22.3594 2.00000
12 -22.3533 2.00000
13 -22.3085 2.00000
14 -22.2484 2.00000
15 -22.1838 2.00000
16 -22.0575 2.00000
17 -22.0446 2.00000
18 -21.9331 2.00000
19 -21.8869 2.00000
20 -21.8483 2.00000
21 -21.8372 2.00000
22 -21.8151 2.00000
23 -21.7591 2.00000
24 -21.6995 2.00000
25 -21.4487 2.00000
26 -20.2433 2.00000
27 -19.9194 2.00000
28 -19.8506 2.00000
29 -19.8412 2.00000
30 -19.7365 2.00000
31 -19.6989 2.00000
32 -19.6934 2.00000
33 -19.6638 2.00000
34 -19.6174 2.00000
35 -19.3435 2.00000
36 -18.1286 2.00000
37 -18.0664 2.00000
38 -17.9309 2.00000
39 -17.8972 2.00000
40 -17.7084 2.00000
41 -17.2463 2.00000
42 -17.0936 2.00000
43 -17.0774 2.00000
44 -16.9363 2.00000
45 -16.8607 2.00000
46 -16.8038 2.00000
47 -16.7261 2.00000
48 -16.6480 2.00000
49 -16.5499 2.00000
50 -16.3605 2.00000
51 -15.9812 2.00000
52 -15.9129 2.00000
53 -15.8202 2.00000
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55 -15.5794 2.00000
56 -15.3202 2.00000
57 -15.2397 2.00000
58 -15.2159 2.00000
59 -15.0346 2.00000
60 -14.9632 2.00000
61 -14.9469 2.00000
62 -14.7389 2.00000
63 -14.7084 2.00000
64 -14.6789 2.00000
65 -14.3804 2.00000
66 -14.2988 2.00000
67 -14.2521 2.00000
68 -14.1831 2.00000
69 -14.1539 2.00000
70 -14.1326 2.00000
71 -14.0456 2.00000
72 -13.9883 2.00000
73 -13.9436 2.00000
74 -13.9322 2.00000
75 -13.8825 2.00000
76 -13.8230 2.00000
77 -13.6654 2.00000
78 -13.6003 2.00000
79 -13.4446 2.00000
80 -13.3349 2.00000
81 -12.9974 2.00000
82 -12.8745 2.00000
83 -12.8502 2.00000
84 -12.7524 2.00000
85 -12.6135 2.00000
86 -12.5274 2.00000
87 -12.5155 2.00000
88 -12.4555 2.00000
89 -12.3999 2.00000
90 -12.2395 2.00000
91 -12.1312 2.00000
92 -11.9648 2.00000
93 -11.9335 2.00000
94 -11.7035 2.00000
95 -11.6699 2.00000
96 -11.5740 2.00000
97 -11.4213 2.00000
98 -11.4035 2.00000
99 -11.2768 2.00000
100 -11.1737 2.00000
101 -11.1306 2.00000
102 -11.0253 2.00000
103 -11.0005 2.00000
104 -10.9567 2.00000
105 -10.9344 2.00000
106 -10.8557 2.00000
107 -10.7932 2.00000
108 -10.6442 2.00000
109 -10.6111 2.00000
110 -10.5231 2.00000
111 -10.5016 2.00000
112 -10.4834 2.00000
113 -10.3749 2.00000
114 -10.3314 2.00000
115 -10.2909 2.00000
116 -10.2291 2.00000
117 -10.2221 2.00000
118 -10.1581 2.00000
119 -10.1378 2.00000
120 -10.0577 2.00000
121 -10.0098 2.00000
122 -9.9601 2.00000
123 -9.8737 2.00000
124 -9.7527 2.00000
125 -9.6647 2.00000
126 -9.5255 2.00000
127 -9.4228 2.00000
128 -9.3719 2.00000
129 -9.2775 2.00000
130 -9.1700 2.00000
131 -9.1319 2.00000
132 -9.0713 2.00000
133 -9.0518 2.00000
134 -8.9980 2.00000
135 -8.9051 2.00000
136 -8.8149 2.00000
137 -8.7726 2.00000
138 -8.7557 2.00000
139 -8.7388 2.00000
140 -8.6608 2.00000
141 -8.6514 2.00000
142 -8.4203 2.00000
143 -8.3559 2.00000
144 -8.3021 2.00000
145 -8.2363 2.00000
146 -8.0991 2.00000
147 -8.0621 2.00000
148 -8.0403 2.00000
149 -7.9763 2.00000
150 -7.8645 2.00000
151 -7.8225 2.00000
152 -7.8063 2.00000
153 -7.7554 2.00000
154 -7.7443 2.00000
155 -7.6714 2.00000
156 -7.6295 2.00000
157 -7.5844 2.00000
158 -7.5290 2.00000
159 -7.4846 2.00000
160 -7.3820 2.00000
161 -7.3470 2.00000
162 -7.3016 2.00000
163 -7.2565 2.00000
164 -7.1724 2.00000
165 -7.1508 2.00000
166 -7.1122 2.00000
167 -7.0968 2.00000
168 -7.0782 2.00000
169 -7.0738 2.00000
170 -7.0596 2.00000
171 -7.0067 2.00000
172 -6.9844 2.00000
173 -6.9725 2.00000
174 -6.9598 2.00000
175 -6.9198 2.00000
176 -6.8884 2.00000
177 -6.8666 2.00000
178 -6.8432 2.00000
179 -6.8090 2.00000
180 -6.7758 2.00000
181 -6.7670 2.00000
182 -6.7509 2.00000
183 -6.7005 2.00000
184 -6.6927 2.00000
185 -6.6427 2.00000
186 -6.6398 2.00000
187 -6.6143 2.00000
188 -6.5933 2.00000
189 -6.5432 2.00000
190 -6.5280 2.00000
191 -6.4756 2.00000
192 -6.4316 2.00000
193 -6.4126 2.00000
194 -6.3925 2.00000
195 -6.3529 2.00000
196 -6.3339 2.00000
197 -6.3295 2.00000
198 -6.3113 2.00000
199 -6.2906 2.00000
200 -6.2444 2.00000
201 -6.2258 2.00000
202 -6.1815 2.00000
203 -6.1486 2.00000
204 -6.1335 2.00000
205 -6.1026 2.00000
206 -6.0757 2.00000
207 -6.0657 2.00000
208 -6.0535 2.00000
209 -6.0047 2.00000
210 -5.9856 2.00000
211 -5.9603 2.00000
212 -5.9493 2.00000
213 -5.9046 2.00000
214 -5.8974 2.00000
215 -5.8699 2.00000
216 -5.8643 2.00000
217 -5.8459 2.00000
218 -5.8197 2.00000
219 -5.8094 2.00000
220 -5.7777 2.00000
221 -5.7531 2.00000
222 -5.7258 2.00000
223 -5.7073 2.00000
224 -5.6644 2.00000
225 -5.6444 2.00000
226 -5.6343 2.00000
227 -5.5923 2.00000
228 -5.5721 2.00000
229 -5.5283 2.00000
230 -5.5042 2.00000
231 -5.4852 2.00000
232 -5.4709 2.00000
233 -5.4675 2.00000
234 -5.4155 2.00000
235 -5.4066 2.00000
236 -5.3518 2.00000
237 -5.3290 2.00000
238 -5.3072 2.00000
239 -5.2806 2.00000
240 -5.2591 2.00000
241 -5.2358 2.00000
242 -5.2067 2.00000
243 -5.1890 2.00000
244 -5.1586 2.00000
245 -5.1376 2.00000
246 -5.1269 2.00000
247 -5.0700 2.00000
248 -5.0556 2.00000
249 -5.0439 2.00000
250 -5.0295 2.00000
251 -5.0078 2.00000
252 -4.9612 2.00000
253 -4.9274 2.00000
254 -4.9174 2.00000
255 -4.8869 2.00000
256 -4.8661 2.00000
257 -4.8012 2.00000
258 -4.7916 2.00000
259 -4.7698 2.00000
260 -4.7357 2.00000
261 -4.7207 2.00000
262 -4.6818 2.00000
263 -4.6456 2.00000
264 -4.5975 2.00000
265 -4.5815 2.00000
266 -4.5152 2.00000
267 -4.4383 2.00000
268 -4.3501 2.00000
269 -4.2967 2.00000
270 -4.2694 2.00000
271 -4.2462 2.00000
272 -4.1024 2.00000
273 -4.0988 2.00000
274 -4.0654 2.00000
275 -4.0353 2.00000
276 -3.9466 2.00000
277 -3.9440 2.00000
278 -3.8209 2.00000
279 -3.7640 2.00000
280 -3.6591 2.00000
281 -3.5584 2.00000
282 -3.5186 2.00000
283 -3.4096 2.00000
284 -3.3976 2.00000
285 -3.3740 2.00000
286 -3.3581 2.00000
287 -3.2234 2.00000
288 -3.0898 2.00000
289 -3.0164 2.00000
290 -2.9417 2.00000
291 -2.8901 2.00000
292 -2.8591 2.00000
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295 -2.8025 2.00000
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297 -2.7356 2.00000
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299 -2.6960 2.00000
300 -2.6332 2.00000
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302 -2.5797 2.00000
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305 -2.4656 2.00000
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310 -2.3263 2.00000
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313 -2.2520 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.128 -4.359 -0.448 -0.026 -0.315 -0.105 -0.003 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3830.92499 -0.87946 -2996.38451 -193.34354 2249.46135 1110.20669
Hartree 5971.79296 9603.94207 6496.86438 -319.92047 1146.02545 200.80834
E(xc) -2773.08542 -2775.18680 -2772.73865 1.01963 5.78033 4.87175
Local -10778.29855-18336.40560-12196.33191 540.76740 -3324.16137 -1231.50920
n-local -1260.64071 -1259.39328 -1258.60236 -8.06924 -0.10921 -5.16033
augment 136.99479 139.26431 140.77437 -0.39409 2.29583 0.24014
Kinetic 11611.91155 11711.60973 11665.79984 -18.82589 -80.31426 -74.91617
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4328291 -12.2314881 -15.8012920 1.2338004 -1.0218811 4.5412110
in kB -11.4836802 -8.0573553 -10.4089235 0.8127522 -0.6731527 2.9914717
external PRESSURE = -9.9833196 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.855E+01 0.514E+01 0.602E+02 -.389E-12 0.725E-12 -.782E-13 -.856E+01 -.516E+01 -.602E+02 -.106E-01 -.158E-01 0.119E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59366 5.95575 11.87292 0.001368 0.005447 -0.001038
0.29235 6.65005 12.46741 0.004795 0.001294 0.006854
0.38347 7.92352 11.88790 0.009230 0.001150 0.004980
12.77577 8.04117 10.85660 -0.012764 -0.014898 -0.001091
1.30944 8.86403 12.32346 0.012794 0.019092 0.004679
2.12315 8.44635 13.36983 0.000765 -0.008323 -0.000200
2.04611 7.16288 0.45861 -0.000336 -0.004828 0.004310
1.13373 6.21402 0.01408 0.007792 -0.014352 0.019530
2.89663 7.12810 1.67533 -0.007604 -0.006977 -0.009776
3.01990 9.27368 0.74119 -0.010181 -0.008459 -0.013757
3.65876 9.01888 3.10656 0.009313 0.010684 0.025132
4.59349 10.04163 3.25168 -0.000326 -0.004813 0.001138
4.67744 10.74920 4.45153 -0.010854 -0.007721 0.006846
3.82075 10.41089 5.49727 0.000152 -0.005631 -0.015105
2.88921 9.37498 5.35947 0.005861 0.005570 -0.005964
2.80811 8.67965 4.16771 -0.007421 -0.005786 0.007585
4.46416 12.20333 7.01737 -0.003162 -0.006407 -0.003563
5.85221 12.30176 7.04351 0.009116 -0.011444 -0.000436
6.43715 0.02510 7.61684 -0.007677 0.002474 0.000590
5.62692 1.03105 8.14379 0.008832 0.000896 -0.002399
4.23448 0.94040 8.07284 -0.005687 0.008700 0.002491
3.65712 13.22461 7.50361 -0.005848 -0.010338 0.001340
7.18052 2.04392 9.84102 0.002418 0.012792 0.007042
7.30039 3.41172 10.41494 -0.001123 0.000104 0.003908
6.34192 4.22825 9.80705 -0.012587 0.012369 -0.010096
5.65744 3.43739 8.76417 0.001945 -0.006867 -0.003640
6.13370 5.55628 10.16434 0.001214 0.000384 -0.000807
7.00357 6.03486 11.13475 -0.001367 0.001020 0.003158
7.98263 5.22649 11.71747 0.012991 -0.005902 0.013962
8.15707 3.88445 11.40169 -0.010872 -0.004202 -0.001015
8.83572 6.07540 12.57346 -0.009207 0.022548 -0.005481
7.19617 7.42592 11.62294 0.008932 -0.010947 -0.005728
9.25984 8.53003 12.56169 0.001205 -0.003113 -0.005604
10.26556 8.46768 0.06064 -0.001304 -0.004188 0.003615
11.26184 9.43318 0.08349 0.011876 0.002542 0.002531
11.23365 10.48410 12.64200 0.003569 0.005685 -0.002140
10.19842 10.58926 11.71434 0.007067 0.007271 -0.009401
9.21230 9.61027 11.66630 0.003478 -0.000027 0.000591
12.58747 11.92022 0.42238 0.002139 -0.007770 -0.003970
0.45561 12.04811 0.79975 0.002737 0.004139 0.002338
0.77249 12.44069 2.10577 0.008020 -0.002085 -0.005883
13.21132 12.73784 2.99679 0.012740 0.000873 -0.005707
11.87763 12.71342 2.56634 0.001144 0.002781 0.008342
11.56015 12.29011 1.29251 0.004468 0.004565 -0.000958
12.55690 12.25464 5.28804 0.007748 0.011869 0.008492
12.60980 12.96718 6.56875 0.012148 0.008188 0.006381
0.19553 0.48104 6.50642 0.010559 0.001987 -0.005151
0.67991 0.53506 5.08253 -0.005564 -0.005059 0.007130
0.61777 1.16627 7.64230 0.009353 0.005006 0.006098
13.31948 0.96173 8.79137 0.004033 -0.006453 0.008878
12.15341 0.20149 8.76343 -0.005066 0.005864 -0.006994
11.78572 12.82568 7.67301 -0.003410 -0.000653 0.000740
11.45491 0.30894 10.05520 0.005582 0.005334 -0.000977
0.04734 1.48713 10.20781 0.003676 0.003970 -0.018679
11.92393 1.46404 12.21826 0.002480 0.001778 -0.002943
10.57488 1.47594 12.61653 -0.007453 -0.002210 -0.005065
10.21138 1.91906 0.41575 -0.000775 -0.002570 0.001066
11.18462 2.38247 1.30201 0.000837 0.002831 0.009498
12.52921 2.35041 0.92725 -0.001503 -0.001674 0.003826
12.90054 1.88202 13.14157 0.004433 0.000197 -0.004516
9.79062 3.36768 3.06294 0.007720 -0.000479 -0.005461
8.84155 4.00790 2.25890 0.001399 -0.002723 0.004339
7.77139 4.68372 2.84962 -0.006417 0.005025 -0.001295
7.64066 4.72384 4.23555 0.001670 -0.003152 -0.008249
8.58675 4.06952 5.03703 0.001791 0.000725 0.000802
9.65146 3.39027 4.45870 -0.000841 -0.000145 -0.008757
5.40502 5.34389 5.39695 -0.009222 -0.007593 0.002446
5.13067 6.48209 6.34626 0.004114 0.006905 -0.000330
6.24041 7.33561 6.34078 0.008625 0.007065 -0.001109
7.18262 6.85105 5.31120 0.002254 0.000617 -0.008219
6.39049 8.41025 7.21361 -0.003062 0.004365 -0.000030
5.32281 8.61291 8.07525 -0.008595 -0.007570 0.001197
4.16850 7.82860 8.03123 -0.018530 0.002475 0.004683
4.03940 6.73133 7.17753 -0.003488 0.000892 0.003890
3.16687 8.44651 8.94451 -0.000491 0.002359 0.002281
5.12456 9.70828 9.05361 -0.001414 -0.002420 -0.003577
3.06261 10.73272 10.02263 0.002545 -0.008272 0.002009
1.70020 10.88493 9.74581 -0.001371 -0.000490 0.001533
1.02915 12.05094 10.10017 -0.006142 0.005227 0.002587
1.73239 13.12828 10.64468 0.003890 -0.005560 0.001101
3.06214 12.93595 11.03183 -0.003110 0.002029 0.002332
3.72102 11.74050 10.74829 -0.001709 -0.008352 -0.001273
1.49719 3.63411 10.05779 0.006255 0.004788 -0.013789
0.09630 3.05989 10.21450 0.003584 -0.007684 0.005930
12.57141 3.57859 9.22618 0.000309 0.000110 -0.001081
12.96948 4.28002 8.14058 0.003058 -0.002809 -0.001005
0.90664 4.50779 7.86197 -0.001557 -0.006823 -0.005649
1.86341 4.16953 8.75603 0.012817 -0.001127 -0.001366
11.07753 5.83049 7.92628 0.005740 -0.017251 0.001938
10.87370 6.95619 7.01282 -0.010140 0.011346 0.004158
11.51922 6.67046 5.80086 -0.005838 0.003431 -0.012929
12.30538 5.42630 5.98726 -0.005755 0.004092 0.002252
11.39465 7.49478 4.68616 -0.008871 0.009102 0.002762
10.63556 8.63980 4.90190 -0.000738 -0.001899 -0.019598
10.11305 8.97297 6.15346 -0.000662 0.001172 0.001076
10.19062 8.13824 7.25513 -0.003463 0.003786 -0.014673
9.33359 10.21809 6.02770 -0.003997 0.005035 -0.000358
10.10075 9.62005 3.92174 0.003078 -0.006189 0.008364
8.61354 11.64377 4.14441 0.011110 -0.012908 0.008169
7.81910 11.52738 3.00054 0.006911 -0.002943 0.005484
7.02407 12.59665 2.59002 -0.008319 -0.009460 -0.009548
7.02734 0.37873 3.33818 -0.002786 0.008944 0.001962
7.86500 0.50700 4.45069 -0.005503 0.014563 0.004688
8.66052 12.85257 4.84950 0.002559 0.002868 0.000926
5.57930 1.72943 1.94197 0.002385 -0.003447 -0.005280
4.38835 2.45222 2.04652 0.006318 0.003830 0.000876
3.74673 2.85947 0.88018 -0.007101 0.004508 0.005288
4.27353 2.53846 13.09625 -0.006222 0.004463 0.002987
5.46009 1.81000 13.01680 -0.003056 -0.000453 -0.009845
6.13318 1.41183 0.69979 -0.005974 0.009190 0.002219
12.05809 6.84823 10.95430 -0.009794 -0.006037 -0.003298
3.40096 8.44481 1.83260 -0.000972 -0.008004 -0.018046
6.19026 2.13804 8.82908 0.007673 0.009330 0.008410
8.39539 7.41318 12.37859 0.002881 0.005962 -0.008638
13.39130 12.95042 4.39497 0.001055 -0.001786 -0.006641
12.28071 1.04719 10.90273 -0.001914 -0.001512 0.002090
6.71419 5.60010 4.88895 0.011132 0.001276 -0.009323
3.76771 9.61088 9.48889 0.011684 -0.013683 -0.008164
12.04510 4.99424 7.33076 0.002265 0.003448 0.015549
9.30940 10.52885 4.66481 -0.001587 -0.005565 0.006068
3.78207 11.03026 6.72034 0.002025 0.011863 0.004426
12.16374 4.83669 12.12248 -0.003188 0.005888 -0.003053
12.53664 8.94559 10.06893 -0.003287 -0.002807 -0.004549
3.09147 6.19694 2.44175 0.004303 0.016288 -0.002948
3.32740 10.44728 0.60402 0.003697 -0.016854 0.003653
12.26372 11.42752 12.63562 0.006016 0.000041 -0.002138
7.75538 1.02502 10.18308 -0.007473 0.014220 0.007474
4.80109 3.81568 7.97596 0.012642 -0.000284 0.003822
9.75843 5.71180 13.28460 -0.000552 0.005132 0.010728
6.48832 8.39865 11.40840 -0.006643 -0.005041 0.005014
10.93934 2.75543 2.61537 -0.006873 0.004741 0.004754
11.94600 11.22252 5.04558 -0.001901 -0.008104 -0.004285
1.51147 1.26962 4.58192 0.006859 -0.000791 -0.000683
10.34140 13.25513 10.29892 -0.003832 0.007105 0.006112
2.26240 3.71039 11.02573 -0.005681 -0.001442 -0.000811
1.22975 1.01063 10.85050 0.005828 -0.007938 -0.001760
4.70688 4.39388 5.10898 0.000871 0.006129 -0.002855
8.17882 7.41023 4.87309 -0.013270 -0.006606 0.002634
2.02814 8.04338 9.15309 0.008079 0.007897 0.007727
5.93436 10.55142 9.39276 -0.006954 -0.015633 -0.004489
6.19904 1.44871 3.14548 -0.004213 0.010127 0.007974
10.52555 5.62376 9.00569 -0.003871 0.008816 -0.002388
13.05988 4.86552 5.21203 -0.001032 -0.004112 -0.013444
8.77500 10.83641 6.93112 0.012798 -0.017021 -0.005058
10.24248 9.63749 2.71381 -0.002184 0.003398 0.012379
1.35318 9.87234 11.91777 -0.004724 -0.008936 -0.004154
1.03606 5.22845 0.47002 -0.001941 0.001413 0.001458
5.23085 10.31292 2.41308 0.003411 0.000519 -0.001024
5.38710 11.56787 4.55138 0.006131 0.006476 -0.000075
2.21129 9.15859 6.18520 -0.013243 -0.008573 -0.000463
2.06584 7.89146 4.04787 -0.011265 -0.008649 -0.003838
6.49143 11.49438 6.69392 0.003698 0.001582 0.004776
7.52048 0.08233 7.70668 0.003881 -0.007595 -0.007045
3.61557 1.72359 8.50345 -0.010952 0.004128 -0.000320
2.57989 13.08076 7.49600 -0.000720 0.004847 0.009654
5.37358 6.17641 9.69292 -0.006885 0.004628 -0.007779
8.93543 3.27448 11.85911 0.009950 0.002881 0.018923
10.28302 7.65944 0.78314 0.005628 0.004476 0.012787
12.03886 9.38730 0.84467 0.003541 0.001599 0.005206
10.15950 11.43570 11.03220 -0.000688 0.000898 -0.010709
8.41047 9.69874 10.93425 0.003351 0.000057 0.000095
1.25276 11.79028 0.10278 0.006161 0.002523 0.003571
1.81407 12.47165 2.42657 0.005423 0.001384 0.002036
11.07945 13.00213 3.24964 0.001884 0.001905 -0.002704
10.52087 12.21933 0.97472 0.008319 0.003434 -0.001278
1.48410 1.82508 7.61261 0.004606 -0.001112 -0.001218
10.92120 12.16003 7.70236 -0.001688 0.004333 0.005354
9.80852 1.10397 11.93886 -0.001190 -0.002274 0.003850
9.16397 1.87957 0.71205 -0.007006 -0.003727 0.004631
13.28759 2.66758 1.64469 0.004197 -0.001178 0.001324
0.48753 1.84402 12.88568 -0.002662 -0.002574 -0.000083
8.97488 4.04697 1.18138 -0.002424 -0.001862 -0.001440
7.05238 5.21754 2.22657 -0.001826 -0.002392 -0.008276
8.49450 4.11803 6.12456 0.000302 0.000503 -0.002504
10.40335 2.88908 5.06989 0.001466 0.000017 0.006806
7.26380 9.06188 7.22491 0.006148 -0.003565 -0.005932
3.14408 6.11484 7.15689 -0.014844 -0.003910 0.000213
1.12898 10.08447 9.28377 -0.008069 -0.007518 -0.000978
13.43086 12.07558 9.93961 -0.005301 -0.008518 -0.003991
3.58705 0.33815 11.54563 0.009190 -0.005493 0.007067
4.76095 11.62086 11.03901 -0.001091 -0.000191 0.007285
13.23728 3.35911 11.22462 0.001409 -0.006326 0.001874
11.51504 3.40897 9.42819 -0.003172 -0.002873 0.007766
1.17811 4.98142 6.91830 0.000461 -0.003671 -0.004817
2.91613 4.38402 8.57578 -0.008183 0.001323 -0.002704
11.82735 7.24486 3.71734 0.002762 -0.003040 -0.011950
9.73800 8.38437 8.21556 -0.001238 -0.006343 0.016155
7.80002 10.58751 2.44987 -0.007532 -0.002765 -0.007456
6.36852 12.48144 1.72831 -0.001029 0.001460 0.001402
7.84627 1.44328 5.00341 0.004672 0.012786 0.010304
9.29197 12.94459 5.73068 -0.001153 0.009521 0.002830
4.00128 2.69855 3.03640 -0.004090 0.010213 -0.008181
2.82644 3.44020 0.95700 -0.005217 0.004369 -0.006733
5.87955 1.53182 12.04974 -0.005618 -0.000797 -0.000480
7.07121 0.86376 0.62432 0.001973 0.003033 -0.000861
11.27571 6.59515 10.34295 -0.012248 0.000845 -0.008066
3.75393 2.86095 12.19642 -0.005630 -0.000582 -0.006396
-----------------------------------------------------------------------------------
total drift: -0.019876 -0.027613 0.036820
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4171566279 eV
energy without entropy= -1428.4654064436 energy(sigma->0) = -1428.43323990
d Force = 0.4342048E-03[ 0.310E-03, 0.559E-03] d Energy = 0.4636036E-03-0.294E-04
d Force = 0.3086137E+01[ 0.309E+01, 0.309E+01] d Ewald = 0.3086136E+01 0.471E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000464 1 .order -0.000434 -0.000559 -0.000310
(g-gl).g = 0.280E-02 g.g = 0.281E-02 gl.gl = 0.227E-02
g(Force) = 0.281E-02 g(Stress)= 0.000E+00 ortho = 0.740E-04
gamma = 1.23595
trial = 0.19278
opt step = 0.43285 (harmonic = 0.43285) maximal distance =0.00213467
next E = -1428.417320 (d E = -0.00063)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.7211180E-05 (-0.1488688E-01)
number of electron 692.0000027 magnetization
augmentation part 29.5211732 magnetization
free energy = -0.142841714970E+04 energy without entropy= -0.142846540790E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.2653988E-03 (-0.3355589E-03)
number of electron 692.0000027 magnetization
augmentation part 29.5215927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9309
0.9309
free energy = -0.142841741510E+04 energy without entropy= -0.142846572805E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1776887E-04 (-0.8864446E-05)
number of electron 692.0000027 magnetization
augmentation part 29.5212103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4456
0.9921 1.8991
free energy = -0.142841739733E+04 energy without entropy= -0.142846570229E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 908
total energy-change (2. order) : 0.4017056E-06 (-0.4522316E-05)
number of electron 692.0000027 magnetization
augmentation part 29.5212103 magnetization
free energy = -0.142841739693E+04 energy without entropy= -0.142846570792E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1047 2 -55.1900 3 -55.2104 4 -57.1291 5 -55.0500
6 -55.2569 7 -55.2712 8 -55.1552 9 -57.1955 10 -57.2200
11 -55.3057 12 -54.3896 13 -54.2719 14 -55.8203 15 -54.3234
16 -54.4394 17 -55.6323 18 -54.2161 19 -54.3135 20 -55.3533
21 -54.3687 22 -54.2071 23 -57.3781 24 -55.4899 25 -55.4860
26 -57.4237 27 -55.3891 28 -55.4968 29 -55.4613 30 -55.3086
31 -57.3567 32 -57.4033 33 -55.2700 34 -54.0728 35 -54.0288
36 -55.3859 37 -53.8329 38 -54.1004 39 -55.5318 40 -54.0990
41 -54.2669 42 -55.2156 43 -54.2286 44 -54.0869 45 -57.2684
46 -55.2929 47 -55.3728 48 -57.2605 49 -55.2394 50 -55.4473
51 -55.2138 52 -55.1607 53 -56.9040 54 -57.4552 55 -55.3301
56 -54.1624 57 -54.2513 58 -55.6563 59 -54.1350 60 -54.2303
61 -55.9388 62 -54.3422 63 -54.5195 64 -55.3612 65 -54.6301
66 -54.4728 67 -57.1753 68 -55.3466 69 -55.3515 70 -57.2423
71 -55.1928 72 -55.2960 73 -55.3381 74 -55.2692 75 -57.2830
76 -57.1335 77 -55.2646 78 -54.1278 79 -54.1813 80 -55.7060
81 -54.0925 82 -54.1471 83 -56.4070 84 -54.9761 85 -54.9712
86 -55.9893 87 -55.1404 88 -54.5781 89 -57.8278 90 -55.5578
91 -55.5627 92 -57.6704 93 -55.3688 94 -55.3974 95 -55.3798
96 -55.3618 97 -57.3082 98 -57.2496 99 -55.3999 100 -54.4996
101 -54.3867 102 -55.8149 103 -54.2664 104 -54.4768 105 -55.4153
106 -53.7429 107 -53.8085 108 -53.6097 109 -53.9397 110 -54.0048
111 -70.2320 112 -70.5717 113 -70.8644 114 -70.8233 115 -70.6516
116 -70.5289 117 -70.5537 118 -70.6522 119 -71.1386 120 -70.7570
121 -77.2254 122 -75.8009 123 -75.7733 124 -75.8996 125 -75.9605
126 -76.8169 127 -76.0550 128 -76.1483 129 -76.1019 130 -76.1094
131 -77.2629 132 -76.0489 133 -75.8937 134 -75.4895 135 -75.7129
136 -77.1636 137 -75.8090 138 -75.9836 139 -75.9724 140 -75.8454
141 -77.0872 142 -76.6574 143 -76.3949 144 -76.0284 145 -75.9424
146 -37.9127 147 -38.0643 148 -37.5812 149 -37.5911 150 -37.7142
151 -37.7233 152 -37.4478 153 -37.4653 154 -37.7128 155 -37.6163
156 -38.3703 157 -38.1753 158 -37.2388 159 -37.3734 160 -36.9141
161 -37.2397 162 -37.2933 163 -37.3802 164 -37.5377 165 -37.3992
166 -38.2440 167 -38.0763 168 -37.2078 169 -37.6810 170 -37.3699
171 -37.3943 172 -37.5808 173 -37.6846 174 -37.9960 175 -37.8301
176 -38.1365 177 -38.2252 178 -37.2334 179 -37.6416 180 -37.3324
181 -37.1613 182 -37.8289 183 -38.0649 184 -38.1451 185 -37.7015
186 -38.2898 187 -38.3302 188 -37.6647 189 -37.7057 190 -37.5594
191 -37.7761 192 -36.8366 193 -37.0011 194 -37.2991 195 -37.5396
196 -39.8160 197 -36.7749
E-fermi : -0.3419 XC(G=0): -7.3928 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9499 2.00000
2 -22.6652 2.00000
3 -22.6412 2.00000
4 -22.5877 2.00000
5 -22.5868 2.00000
6 -22.5310 2.00000
7 -22.5291 2.00000
8 -22.4960 2.00000
9 -22.4166 2.00000
10 -22.3987 2.00000
11 -22.3628 2.00000
12 -22.3517 2.00000
13 -22.3098 2.00000
14 -22.2461 2.00000
15 -22.1812 2.00000
16 -22.0593 2.00000
17 -22.0384 2.00000
18 -21.9357 2.00000
19 -21.8790 2.00000
20 -21.8485 2.00000
21 -21.8404 2.00000
22 -21.8219 2.00000
23 -21.7589 2.00000
24 -21.6964 2.00000
25 -21.4481 2.00000
26 -20.2435 2.00000
27 -19.9185 2.00000
28 -19.8501 2.00000
29 -19.8411 2.00000
30 -19.7364 2.00000
31 -19.6990 2.00000
32 -19.6894 2.00000
33 -19.6635 2.00000
34 -19.6169 2.00000
35 -19.3419 2.00000
36 -18.1281 2.00000
37 -18.0648 2.00000
38 -17.9311 2.00000
39 -17.8950 2.00000
40 -17.7069 2.00000
41 -17.2459 2.00000
42 -17.0931 2.00000
43 -17.0769 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3832.85202 -4.52162 -2994.65699 -192.81094 2249.44210 1109.38186
Hartree 5969.89144 9601.37239 6497.66085 -319.86409 1145.97821 200.17219
E(xc) -2773.04144 -2775.14743 -2772.69005 1.02212 5.78010 4.87176
Local -10774.49818-18330.38217-12198.78052 540.27323 -3324.05253 -1230.05402
n-local -1260.56617 -1259.32714 -1258.54195 -8.07197 -0.10928 -5.14780
augment 136.99429 139.27144 140.77607 -0.39607 2.29587 0.23985
Kinetic 11611.61211 11711.45163 11665.41745 -18.92224 -80.30178 -74.98085
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.6424258 -12.4653616 -15.9975906 1.2300376 -0.9672965 4.4830000
in kB -11.6217496 -8.2114168 -10.5382330 0.8102734 -0.6371957 2.9531258
external PRESSURE = -10.1237998 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.441E+02 0.133E+01 0.174E+02 -.499E+02 -.215E+01 -.174E+02 0.579E+01 0.824E+00 0.213E-01 -.220E-03 0.145E-03 0.492E-04
0.394E+02 -.228E+02 0.242E+01 -.435E+02 0.261E+02 -.498E+01 0.414E+01 -.336E+01 0.255E+01 -.404E-03 -.145E-03 -.159E-03
-.235E+02 0.311E+02 -.247E+02 0.278E+02 -.344E+02 0.272E+02 -.428E+01 0.331E+01 -.250E+01 0.180E-03 -.197E-03 0.191E-03
-.247E+01 0.381E+02 -.613E+02 0.258E+01 -.426E+02 0.653E+02 -.105E+00 0.449E+01 -.399E+01 -.107E-03 -.876E-04 -.161E-03
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0.322E+02 -.243E+02 0.333E+02 -.325E+02 0.289E+02 -.370E+02 0.251E+00 -.469E+01 0.373E+01 0.181E-03 -.118E-03 0.236E-03
0.403E+02 -.270E+02 0.350E+02 -.447E+02 0.276E+02 -.389E+02 0.438E+01 -.586E+00 0.393E+01 0.117E-03 -.743E-04 0.155E-03
-.562E+02 0.211E+01 0.155E+02 0.605E+02 -.347E+01 -.192E+02 -.433E+01 0.137E+01 0.370E+01 -.709E-03 0.259E-03 -.215E-03
-.710E+02 -.879E+01 -.121E+02 0.766E+02 0.897E+01 0.138E+02 -.561E+01 -.176E+00 -.168E+01 -.661E-03 0.226E-03 -.256E-03
0.453E+02 -.281E+02 -.235E+02 -.496E+02 0.296E+02 0.271E+02 0.432E+01 -.153E+01 -.358E+01 -.749E-05 0.128E-03 -.132E-03
0.752E+02 -.177E+01 0.927E+01 -.808E+02 0.139E+01 -.109E+02 0.559E+01 0.387E+00 0.167E+01 0.554E-04 -.223E-04 -.294E-03
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0.480E+02 0.326E+02 -.609E+01 -.527E+02 -.362E+02 0.632E+01 0.469E+01 0.361E+01 -.216E+00 -.168E-03 -.773E-04 0.134E-03
0.657E+02 0.178E+02 0.125E+02 -.699E+02 -.199E+02 -.162E+02 0.416E+01 0.217E+01 0.376E+01 0.267E-03 -.588E-04 0.111E-03
0.655E+02 0.125E+02 -.857E+01 -.710E+02 -.128E+02 0.101E+02 0.557E+01 0.238E+00 -.156E+01 0.123E-03 -.743E-04 -.108E-03
-.622E+02 -.322E+02 -.495E+02 0.662E+02 0.338E+02 0.534E+02 -.403E+01 -.167E+01 -.384E+01 0.110E-03 -.106E-03 -.754E-04
-.709E+02 -.843E+01 -.317E+02 0.767E+02 0.819E+01 0.304E+02 -.576E+01 0.237E+00 0.134E+01 0.423E-04 -.193E-03 -.525E-04
0.114E+02 -.717E+01 0.420E+02 -.107E+02 0.748E+01 -.479E+02 -.777E+00 -.313E+00 0.589E+01 0.409E-04 0.184E-03 -.130E-03
0.483E+02 -.340E+02 0.471E+02 -.521E+02 0.368E+02 -.504E+02 0.385E+01 -.282E+01 0.331E+01 -.793E-04 0.765E-04 0.173E-03
-.162E+01 0.144E+02 -.595E+02 0.114E+01 -.142E+02 0.652E+02 0.480E+00 -.234E+00 -.568E+01 -.703E-04 -.215E-04 0.147E-03
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-.405E+02 -.250E+02 -.994E+01 0.452E+02 0.286E+02 0.100E+02 -.472E+01 -.360E+01 -.111E+00 0.382E-03 0.225E-03 -.372E-04
0.555E+02 0.317E+02 0.188E+02 -.604E+02 -.351E+02 -.189E+02 0.486E+01 0.338E+01 0.120E+00 0.991E-04 -.146E-03 0.598E-04
0.412E+02 0.309E+02 0.392E+02 -.444E+02 -.353E+02 -.417E+02 0.321E+01 0.445E+01 0.247E+01 0.580E-04 -.591E-04 0.240E-03
0.477E+02 0.297E+02 0.116E+02 -.536E+02 -.297E+02 -.124E+02 0.589E+01 0.279E-01 0.834E+00 0.122E-04 -.318E-04 0.359E-03
-.454E+02 -.330E+02 -.473E+02 0.482E+02 0.373E+02 0.501E+02 -.279E+01 -.429E+01 -.278E+01 -.303E-03 0.385E-04 0.914E-07
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0.592E+01 -.259E+02 -.575E+02 -.762E+01 0.275E+02 0.627E+02 0.170E+01 -.165E+01 -.518E+01 -.473E-04 -.362E-04 0.327E-03
0.734E+02 0.116E+02 -.635E-01 -.791E+02 -.124E+02 0.119E+01 0.573E+01 0.817E+00 -.112E+01 -.108E-03 -.223E-05 -.190E-03
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-.411E+02 -.183E+02 0.139E+02 0.469E+02 0.194E+02 -.149E+02 -.576E+01 -.110E+01 0.991E+00 0.191E-03 -.211E-03 -.932E-04
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0.243E+02 -.179E+02 -.570E+02 -.267E+02 0.192E+02 0.622E+02 0.242E+01 -.139E+01 -.521E+01 -.712E-04 0.217E-03 0.268E-03
0.228E+02 0.498E+02 0.548E+02 -.228E+02 -.549E+02 -.578E+02 0.396E-01 0.505E+01 0.299E+01 0.223E-03 -.377E-03 -.262E-03
0.380E+02 0.217E+02 0.612E+02 -.415E+02 -.224E+02 -.659E+02 0.353E+01 0.632E+00 0.464E+01 0.120E-03 -.312E-03 -.185E-03
0.252E+00 -.457E+02 -.373E+02 -.382E+00 0.508E+02 0.402E+02 0.135E+00 -.508E+01 -.295E+01 0.400E-04 -.749E-04 0.177E-03
-.278E+02 -.339E+02 -.467E+02 0.311E+02 0.344E+02 0.514E+02 -.334E+01 -.484E+00 -.477E+01 0.591E-04 -.132E-03 0.319E-04
0.380E+02 -.156E+02 -.444E+02 -.401E+02 0.170E+02 0.497E+02 0.208E+01 -.135E+01 -.535E+01 0.527E-04 0.155E-03 0.264E-03
0.438E+02 -.289E+02 -.179E+02 -.487E+02 0.320E+02 0.183E+02 0.484E+01 -.309E+01 -.432E+00 -.817E-04 0.750E-04 0.158E-03
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-.399E+02 0.357E+02 0.208E+02 0.448E+02 -.387E+02 -.213E+02 -.496E+01 0.291E+01 0.461E+00 0.526E-03 -.290E-03 -.121E-03
0.565E+02 0.229E+01 0.320E+02 -.621E+02 -.414E+01 -.363E+02 0.558E+01 0.185E+01 0.433E+01 -.688E-04 -.220E-05 0.395E-04
0.906E+01 -.179E+02 0.176E+02 -.120E+02 0.197E+02 -.224E+02 0.291E+01 -.182E+01 0.486E+01 -.276E-03 0.683E-05 -.173E-03
-----------------------------------------------------------------------------------------------
0.849E+01 0.521E+01 0.603E+02 -.654E-12 0.426E-12 0.274E-12 -.850E+01 -.521E+01 -.603E+02 -.163E-01 -.186E-01 0.161E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59322 5.95576 11.87324 -0.001985 -0.002844 -0.000228
0.29203 6.64983 12.46770 0.007446 0.009721 0.003568
0.38341 7.92348 11.88802 0.000790 -0.012694 0.003935
12.77573 8.04095 10.85657 -0.017470 -0.002721 -0.010611
1.30940 8.86392 12.32331 0.016635 0.014633 0.010166
2.12328 8.44602 13.36950 0.003799 -0.014920 0.008919
2.04614 7.16228 0.45848 0.006124 0.011325 0.005232
1.13359 6.21363 0.01430 0.002194 -0.012251 0.012694
2.89666 7.12744 1.67539 -0.004840 0.005363 -0.012123
3.02020 9.27344 0.74091 -0.013161 -0.019091 -0.008956
3.65889 9.01884 3.10671 0.009284 0.006389 0.009525
4.59371 10.04167 3.25149 -0.009701 -0.011757 0.010589
4.67718 10.74882 4.45156 -0.009923 -0.002914 0.013448
3.82039 10.41064 5.49749 -0.003577 -0.019126 -0.032573
2.88867 9.37454 5.35930 0.015434 0.015007 -0.006158
2.80780 8.67943 4.16738 -0.005473 -0.003392 0.011105
4.46411 12.20301 7.01757 -0.019427 -0.006643 -0.004959
5.85194 12.30150 7.04350 0.019095 -0.013645 0.000100
6.43730 0.02476 7.61671 -0.003540 0.005910 0.002056
5.62724 1.03100 8.14355 0.003016 -0.001142 -0.003610
4.23463 0.94017 8.07280 -0.006925 0.014871 0.005446
3.65697 13.22441 7.50381 0.003778 -0.013822 0.000839
7.18020 2.04409 9.84113 -0.000773 0.020020 0.004099
7.30024 3.41179 10.41504 0.006046 0.013270 0.016774
6.34196 4.22853 9.80705 -0.010759 0.011430 -0.009271
5.65760 3.43783 8.76377 0.005636 -0.013282 -0.000839
6.13378 5.55654 10.16451 0.008590 0.008898 0.008998
7.00355 6.03533 11.13549 -0.006685 -0.012916 -0.006924
7.98253 5.22668 11.71836 0.006408 0.000872 0.010094
8.15684 3.88476 11.40242 -0.015161 -0.016587 -0.012836
8.83548 6.07583 12.57412 0.028726 0.010973 0.023216
7.19630 7.42619 11.62376 -0.004193 0.005243 -0.014795
9.26018 8.53044 12.56184 -0.001398 0.002808 -0.007747
10.26582 8.46839 0.06094 -0.005972 -0.009847 0.001376
11.26227 9.43349 0.08354 0.015154 0.012977 -0.003920
11.23412 10.48432 12.64170 0.007050 0.003635 0.004196
10.19889 10.58927 11.71400 0.011529 0.016112 -0.011826
9.21252 9.61063 11.66609 0.004276 -0.006354 0.003290
12.58809 11.92059 0.42225 -0.002194 -0.009705 -0.002132
0.45619 12.04837 0.79997 0.004531 0.002293 -0.007537
0.77291 12.44081 2.10596 0.009227 -0.001033 -0.003767
13.21161 12.73808 2.99681 0.016619 -0.001385 -0.008093
11.87800 12.71358 2.56625 0.001843 0.003118 0.009758
11.56066 12.29036 1.29241 0.008728 0.003676 -0.004479
12.55740 12.25483 5.28799 -0.015640 -0.019306 0.002383
12.61009 12.96715 6.56872 0.012167 0.010676 0.009341
0.19588 0.48103 6.50647 0.007292 -0.001879 -0.006183
0.68010 0.53489 5.08278 0.026886 0.022635 -0.013779
0.61826 1.16614 7.64224 0.004551 0.007354 0.019713
13.31970 0.96194 8.79153 0.004103 -0.015640 -0.001677
12.15344 0.20167 8.76336 -0.000245 0.011793 -0.006314
11.78581 12.82589 7.67293 -0.004576 -0.003556 -0.001348
11.45461 0.30950 10.05493 0.000970 0.000897 0.001207
0.04756 1.48676 10.20801 -0.000598 0.020421 -0.016928
11.92376 1.46404 12.21840 0.003841 -0.000722 -0.010059
10.57478 1.47571 12.61670 -0.009900 -0.003973 -0.009274
10.21140 1.91881 0.41584 -0.001720 -0.001219 0.004987
11.18476 2.38226 1.30201 -0.004075 0.005037 0.010760
12.52927 2.35021 0.92716 0.001077 -0.000659 0.008378
12.90053 1.88184 13.14149 0.007221 0.000700 -0.003668
9.79070 3.36768 3.06278 0.005458 0.001593 -0.002868
8.84165 4.00779 2.25874 -0.001997 -0.001925 0.002956
7.77129 4.68350 2.84937 -0.004055 0.005661 -0.006876
7.64061 4.72387 4.23519 0.002046 -0.004571 -0.002823
8.58660 4.06952 5.03682 0.003833 0.000789 0.004354
9.65143 3.39045 4.45855 0.001791 -0.003136 -0.006336
5.40474 5.34365 5.39646 0.015946 0.021985 0.010642
5.13048 6.48176 6.34574 -0.002031 0.015970 0.008445
6.24019 7.33549 6.34039 0.006418 0.000794 -0.003855
7.18265 6.85110 5.31072 -0.024467 -0.012725 0.004063
6.39033 8.40989 7.21331 -0.011357 0.011191 0.011727
5.32255 8.61251 8.07542 -0.003895 -0.013053 -0.006877
4.16824 7.82810 8.03124 -0.021118 0.006879 0.008402
4.03909 6.73103 7.17720 0.000031 -0.000105 0.000921
3.16640 8.44601 8.94498 0.012627 0.002622 -0.004389
5.12434 9.70787 9.05390 -0.015444 -0.018824 -0.014201
3.06251 10.73239 10.02307 0.007572 -0.003720 0.004336
1.70013 10.88481 9.74612 -0.001922 -0.003797 -0.001672
1.02898 12.05078 10.10033 0.000887 0.009403 0.005793
1.73240 13.12815 10.64505 -0.003011 -0.013491 -0.004495
3.06205 12.93566 11.03201 0.003066 0.002510 0.005544
3.72122 11.74017 10.74874 -0.008275 -0.007190 -0.003500
1.49763 3.63419 10.05774 0.005241 0.007672 -0.012234
0.09668 3.06005 10.21469 0.007237 -0.014548 0.005765
12.57175 3.57864 9.22640 -0.005899 -0.001934 0.001113
12.96938 4.27973 8.14041 0.013158 -0.006781 0.004518
0.90666 4.50737 7.86176 -0.003969 -0.006048 -0.005047
1.86354 4.16956 8.75586 0.013793 -0.003276 -0.001193
11.07753 5.82999 7.92625 0.007313 -0.017887 -0.002205
10.87386 6.95570 7.01266 -0.014160 0.013261 0.012796
11.51938 6.66987 5.80089 -0.010828 0.015861 -0.025280
12.30513 5.42586 5.98715 0.012931 -0.011904 -0.009973
11.39459 7.49444 4.68614 -0.006195 0.006603 -0.000615
10.63557 8.63965 4.90180 -0.000171 -0.002763 -0.022529
10.11323 8.97280 6.15331 -0.005649 0.001641 0.010332
10.19079 8.13774 7.25507 -0.006610 0.013942 -0.018027
9.33365 10.21832 6.02771 0.011734 -0.016533 -0.014533
10.10076 9.62022 3.92161 0.004355 -0.008581 0.012375
8.61339 11.64414 4.14437 0.013656 -0.003753 0.014946
7.81869 11.52797 3.00060 0.010267 -0.005706 0.007495
7.02365 12.59724 2.58995 -0.003514 -0.013607 -0.005185
7.02717 0.37914 3.33816 -0.010439 0.019780 -0.001385
7.86488 0.50751 4.45059 -0.003731 0.012549 0.008082
8.66056 12.85316 4.84968 -0.001188 -0.001167 -0.004624
5.57907 1.73017 1.94200 -0.001266 -0.003465 -0.014300
4.38793 2.45289 2.04636 0.010240 0.002563 0.000296
3.74635 2.85992 0.87985 -0.005109 0.003562 0.004434
4.27330 2.53855 13.09589 -0.012564 0.006815 0.004802
5.45987 1.80999 13.01657 -0.010477 0.004806 -0.006710
6.13286 1.41224 0.69969 -0.008039 0.011278 0.007383
12.05771 6.84822 10.95436 -0.006752 -0.009315 -0.000229
3.40134 8.44446 1.83259 -0.006753 -0.010866 -0.023505
6.19037 2.13826 8.82858 0.012188 0.012650 0.014029
8.39558 7.41361 12.37919 -0.000701 0.004057 -0.010954
13.39160 12.95051 4.39492 0.001236 -0.000311 -0.000859
12.28030 1.04746 10.90267 0.007919 -0.001754 0.001958
6.71432 5.60012 4.88864 0.001998 -0.003923 -0.010340
3.76736 9.61045 9.48931 0.015120 -0.016489 -0.010001
12.04506 4.99366 7.33072 -0.001469 0.008737 0.009199
9.30961 10.52925 4.66482 -0.004349 -0.006638 0.000970
3.78163 11.02988 6.72025 0.007683 0.023107 0.015275
12.16319 4.83666 12.12310 0.000149 0.015872 -0.007487
12.53671 8.94544 10.06857 0.000542 -0.015226 0.006529
3.09123 6.19644 2.44202 0.004380 0.016684 -0.003828
3.32748 10.44705 0.60374 0.005039 -0.015756 0.003979
12.26437 11.42782 12.63537 0.003079 -0.002081 -0.000055
7.75458 1.02531 10.18379 -0.002322 0.002962 0.008442
4.80139 3.81603 7.97550 0.009443 0.002239 0.001777
9.75867 5.71239 13.28575 -0.034062 0.015066 -0.016036
6.48821 8.39893 11.40876 0.004264 -0.015485 0.010158
10.93938 2.75562 2.61530 -0.001088 0.001084 0.001985
11.94602 11.22243 5.04547 0.016804 0.020858 0.002073
1.51220 1.26974 4.58210 -0.022331 -0.025978 0.015451
10.34087 13.25601 10.29858 -0.000228 0.006929 0.003581
2.26291 3.71114 11.02563 -0.008650 -0.003891 -0.003328
1.22978 1.01048 10.85089 0.004281 -0.008865 -0.001890
4.70690 4.39402 5.10874 -0.019452 -0.024229 -0.013517
8.17848 7.41007 4.87271 0.012536 0.009486 -0.007007
2.02785 8.04278 9.15371 0.003445 0.007236 0.007851
5.93403 10.55092 9.39244 0.006168 0.000868 0.004546
6.19880 1.44950 3.14537 0.003583 0.001486 0.013601
10.52546 5.62303 9.00549 -0.005747 0.010571 0.002334
13.05958 4.86486 5.21156 -0.014087 0.005794 0.001203
8.77525 10.83609 6.93112 0.000758 -0.002083 0.011745
10.24246 9.63761 2.71370 -0.003035 0.004109 0.012553
1.35306 9.87213 11.91768 -0.004104 -0.005085 -0.005548
1.03588 5.22821 0.47029 -0.002760 -0.001933 0.002836
5.23107 10.31308 2.41305 0.004429 0.000336 -0.002638
5.38686 11.56743 4.55162 0.006421 0.007634 0.000549
2.21065 9.15802 6.18478 -0.015403 -0.008931 0.002391
2.06543 7.89136 4.04719 -0.009764 -0.007868 -0.004140
6.49107 11.49403 6.69387 0.003185 0.002215 0.005104
7.52093 0.08151 7.70633 -0.005084 -0.006880 -0.007328
3.61564 1.72354 8.50356 -0.006055 -0.000724 -0.003383
2.57981 13.08069 7.49638 -0.003298 0.004094 0.009546
5.37382 6.17679 9.69281 -0.005031 0.003418 -0.006241
8.93538 3.27477 11.85987 0.005956 0.004767 0.016791
10.28301 7.66043 0.78370 0.005539 0.002768 0.013249
12.03946 9.38759 0.84450 0.003247 0.001903 0.006249
10.16042 11.43564 11.03150 -0.001814 -0.002406 -0.007662
8.41084 9.69944 10.93383 0.003940 -0.002613 0.002567
1.25334 11.79059 0.10279 0.004123 0.003205 0.007315
1.81453 12.47147 2.42677 0.003836 0.002080 0.002721
11.07982 13.00211 3.24953 0.000208 0.002526 -0.001674
10.52152 12.21972 0.97453 0.004494 0.002685 -0.002333
1.48469 1.82480 7.61282 0.004910 -0.000996 -0.002537
10.92113 12.16031 7.70230 0.000541 0.005923 0.004884
9.80849 1.10345 11.93894 0.000797 -0.000283 0.006401
9.16398 1.87933 0.71216 -0.006592 -0.003677 0.005234
13.28772 2.66740 1.64460 0.002861 -0.001776 0.000134
0.48760 1.84367 12.88569 -0.005236 -0.002187 -0.000305
8.97511 4.04687 1.18121 -0.002979 -0.001809 -0.000734
7.05227 5.21712 2.22610 -0.001009 -0.002648 -0.006964
8.49429 4.11790 6.12452 0.000398 0.001035 -0.008145
10.40346 2.88941 5.06985 -0.000474 0.000895 0.005361
7.26368 9.06159 7.22470 0.004045 -0.005191 -0.006137
3.14354 6.11468 7.15645 -0.011174 -0.002336 0.000029
1.12911 10.08428 9.28366 -0.006870 -0.004253 0.001537
13.43078 12.07531 9.93966 -0.007959 -0.007436 -0.004216
3.58680 0.33796 11.54591 0.009659 -0.006396 0.006376
4.76117 11.62103 11.03990 -0.004260 -0.002523 0.004960
13.23805 3.35919 11.22494 -0.000077 -0.006530 0.001524
11.51542 3.40889 9.42889 -0.001083 -0.001930 0.006411
1.17807 4.98088 6.91806 0.000706 -0.003077 -0.006590
2.91625 4.38423 8.57548 -0.009573 0.001118 -0.002704
11.82722 7.24460 3.71702 0.000325 -0.002225 -0.005198
9.73827 8.38399 8.21574 0.001204 -0.008302 0.010175
7.79950 10.58807 2.45006 -0.007462 -0.003684 -0.008416
6.36819 12.48189 1.72829 -0.002950 0.001839 -0.000464
7.84595 1.44391 5.00318 0.005246 0.011437 0.009957
9.29187 12.94577 5.73112 -0.003260 0.006022 -0.002678
4.00095 2.69943 3.03628 -0.004283 0.009859 -0.009864
2.82599 3.44078 0.95668 -0.001758 0.001827 -0.008138
5.87903 1.53178 12.04952 -0.002853 -0.002743 -0.002685
7.07088 0.86442 0.62434 0.005868 0.000191 -0.000686
11.27540 6.59494 10.34285 -0.009732 0.002252 -0.006276
3.75325 2.86087 12.19604 -0.001008 -0.002766 -0.002185
-----------------------------------------------------------------------------------
total drift: -0.019786 -0.023120 0.034747
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4173969289 eV
energy without entropy= -1428.4657079226 energy(sigma->0) = -1428.43350059
d Force = 0.1894680E-03[-0.689E-05, 0.386E-03] d Energy = 0.2403011E-03-0.508E-04
d Force = 0.3841685E+01[ 0.384E+01, 0.384E+01] d Ewald = 0.3841685E+01 0.363E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2874703E-03 (-0.1178525E-01)
number of electron 692.0000026 magnetization
augmentation part 29.5203821 magnetization
free energy = -0.142841768480E+04 energy without entropy= -0.142846589330E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.2027651E-03 (-0.2547347E-03)
number of electron 692.0000026 magnetization
augmentation part 29.5206261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9273
0.9273
free energy = -0.142841788757E+04 energy without entropy= -0.142846612068E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.1366473E-04 (-0.6458197E-05)
number of electron 692.0000026 magnetization
augmentation part 29.5204125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
0.9725 1.9795
free energy = -0.142841787390E+04 energy without entropy= -0.142846607586E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) : 0.5080074E-07 (-0.3717578E-05)
number of electron 692.0000026 magnetization
augmentation part 29.5204125 magnetization
free energy = -0.142841787385E+04 energy without entropy= -0.142846604229E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1045 2 -55.1900 3 -55.2105 4 -57.1290 5 -55.0501
6 -55.2569 7 -55.2712 8 -55.1554 9 -57.1949 10 -57.2189
11 -55.3066 12 -54.3907 13 -54.2729 14 -55.8208 15 -54.3250
16 -54.4406 17 -55.6325 18 -54.2160 19 -54.3140 20 -55.3540
21 -54.3694 22 -54.2071 23 -57.3775 24 -55.4891 25 -55.4855
26 -57.4237 27 -55.3886 28 -55.4960 29 -55.4608 30 -55.3082
31 -57.3564 32 -57.4025 33 -55.2705 34 -54.0733 35 -54.0292
36 -55.3861 37 -53.8337 38 -54.1011 39 -55.5315 40 -54.0987
41 -54.2665 42 -55.2150 43 -54.2283 44 -54.0866 45 -57.2676
46 -55.2929 47 -55.3725 48 -57.2597 49 -55.2396 50 -55.4475
51 -55.2140 52 -55.1608 53 -56.9038 54 -57.4556 55 -55.3304
56 -54.1623 57 -54.2516 58 -55.6567 59 -54.1354 60 -54.2305
61 -55.9388 62 -54.3420 63 -54.5195 64 -55.3613 65 -54.6300
66 -54.4726 67 -57.1762 68 -55.3473 69 -55.3520 70 -57.2423
71 -55.1933 72 -55.2962 73 -55.3386 74 -55.2702 75 -57.2837
76 -57.1333 77 -55.2660 78 -54.1291 79 -54.1823 80 -55.7067
81 -54.0932 82 -54.1484 83 -56.4073 84 -54.9766 85 -54.9717
86 -55.9902 87 -55.1414 88 -54.5788 89 -57.8280 90 -55.5577
91 -55.5625 92 -57.6716 93 -55.3687 94 -55.3973 95 -55.3797
96 -55.3615 97 -57.3078 98 -57.2497 99 -55.4007 100 -54.5000
101 -54.3869 102 -55.8148 103 -54.2663 104 -54.4776 105 -55.4147
106 -53.7429 107 -53.8084 108 -53.6095 109 -53.9395 110 -54.0047
111 -70.2314 112 -70.5688 113 -70.8643 114 -70.8226 115 -70.6497
116 -70.5288 117 -70.5545 118 -70.6533 119 -71.1398 120 -70.7572
121 -77.2252 122 -75.8015 123 -75.7738 124 -75.8999 125 -75.9597
126 -76.8165 127 -76.0538 128 -76.1483 129 -76.1036 130 -76.1094
131 -77.2633 132 -76.0494 133 -75.8959 134 -75.4889 135 -75.7133
136 -77.1646 137 -75.8080 138 -75.9820 139 -75.9728 140 -75.8440
141 -77.0861 142 -76.6573 143 -76.3967 144 -76.0272 145 -75.9423
146 -37.9157 147 -38.0671 148 -37.5807 149 -37.5897 150 -37.7125
151 -37.7235 152 -37.4496 153 -37.4637 154 -37.7133 155 -37.6165
156 -38.3677 157 -38.1719 158 -37.2395 159 -37.3741 160 -36.9154
161 -37.2395 162 -37.2929 163 -37.3804 164 -37.5388 165 -37.3992
166 -38.2450 167 -38.0772 168 -37.2085 169 -37.6804 170 -37.3701
171 -37.3957 172 -37.5799 173 -37.6851 174 -37.9961 175 -37.8288
176 -38.1354 177 -38.2235 178 -37.2331 179 -37.6418 180 -37.3328
181 -37.1608 182 -37.8292 183 -38.0647 184 -38.1458 185 -37.7040
186 -38.2867 187 -38.3264 188 -37.6641 189 -37.7071 190 -37.5589
191 -37.7750 192 -36.8361 193 -37.0008 194 -37.2998 195 -37.5383
196 -39.8149 197 -36.7733
E-fermi : -0.3415 XC(G=0): -7.3929 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6649 2.00000
3 -22.6396 2.00000
4 -22.5895 2.00000
5 -22.5869 2.00000
6 -22.5329 2.00000
7 -22.5273 2.00000
8 -22.4959 2.00000
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342 -0.8456 2.00211
343 -0.6730 2.04088
344 -0.5950 2.07039
345 -0.4998 1.97578
346 -0.4790 1.91085
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348 0.6314 -0.00000
349 0.8303 -0.00000
350 0.8891 -0.00000
351 1.0701 -0.00000
352 1.2017 -0.00000
353 1.6520 -0.00000
354 1.6738 -0.00000
355 1.8239 -0.00000
356 1.8467 -0.00000
357 1.8947 -0.00000
358 1.9578 -0.00000
359 1.9765 -0.00000
360 2.1588 -0.00000
361 2.2211 -0.00000
362 2.7294 -0.00000
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364 3.0682 -0.00000
365 3.0799 -0.00000
366 3.1270 -0.00000
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370 3.3607 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.124 -4.357 -0.448 -0.026 -0.315 -0.105 -0.002 -0.070
-4.357 2.232 0.283 0.049 0.241 0.067 0.002 0.046
-0.448 0.283 1.881 -0.203 0.250 0.203 -0.040 0.035
-0.026 0.049 -0.203 1.399 0.206 -0.040 0.119 0.027
-0.315 0.241 0.250 0.206 1.532 0.035 0.027 0.131
-0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006
-0.002 0.002 -0.040 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3834.59158 -7.18472 -2993.23893 -192.60427 2248.98929 1108.56354
Hartree 5968.30691 9599.30602 6498.49438 -319.88722 1145.95272 199.77586
E(xc) -2773.00778 -2775.11660 -2772.65295 1.02373 5.77847 4.87073
Local -10771.21467-18325.73099-12200.98195 540.11643 -3323.66573 -1228.90280
n-local -1260.50800 -1259.27758 -1258.49721 -8.07251 -0.10975 -5.14342
augment 137.00014 139.28072 140.77981 -0.39690 2.29706 0.24008
Kinetic 11611.38186 11711.33534 11665.12095 -18.96231 -80.25359 -74.98196
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.8155835 -12.5702628 -16.1583639 1.2169467 -1.0115349 4.4220305
in kB -11.7358154 -8.2805193 -10.6441406 0.8016500 -0.6663373 2.9129629
external PRESSURE = -10.2201584 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.847E+01 0.527E+01 0.603E+02 0.201E-11 0.195E-12 -.998E-12 -.848E+01 -.526E+01 -.603E+02 -.875E-02 -.270E-01 0.549E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59282 5.95574 11.87351 0.001159 0.003925 -0.001396
0.29184 6.64975 12.46799 0.007534 0.005146 0.005913
0.38336 7.92330 11.88817 0.000361 -0.006439 0.001360
12.77550 8.04074 10.85642 -0.011371 -0.006302 -0.002169
1.30957 8.86400 12.32329 0.008152 -0.008060 0.011567
2.12343 8.44556 13.36932 0.002742 -0.007935 0.006029
2.04623 7.16190 0.45844 0.001722 0.004720 0.003517
1.13349 6.21315 0.01463 0.000059 0.003061 0.002633
2.89662 7.12694 1.67531 -0.000247 0.014865 -0.010610
3.02032 9.27301 0.74056 -0.008121 -0.017761 -0.001234
3.65911 9.01887 3.10696 -0.004312 -0.012490 -0.014048
4.59379 10.04156 3.25146 -0.004576 -0.006567 0.011307
4.67684 10.74846 4.45174 0.002587 0.005233 0.005167
3.82004 10.41020 5.49730 -0.001347 -0.007156 -0.014290
2.88838 9.37433 5.35908 0.000379 0.005523 0.003350
2.80747 8.67921 4.16722 -0.000887 -0.001878 0.006140
4.46385 12.20265 7.01769 -0.006923 -0.003081 -0.005190
5.85192 12.30111 7.04349 0.005826 -0.002823 0.004674
6.43739 0.02454 7.61662 0.002379 -0.000677 -0.001333
5.62754 1.03095 8.14330 -0.007480 0.005873 0.001224
4.23468 0.94014 8.07284 -0.000911 0.005752 0.001237
3.65688 13.22408 7.50399 0.007890 -0.000854 0.006521
7.17992 2.04448 9.84127 0.004576 0.014064 0.008276
7.30018 3.41200 10.41532 -0.005325 0.019399 0.008316
6.34187 4.22890 9.80694 0.000300 0.005337 -0.001384
5.65780 3.43805 8.76342 0.008134 -0.008648 0.003798
6.13395 5.55686 10.16476 0.001772 0.012473 0.003794
7.00345 6.03558 11.13604 0.002762 -0.017999 -0.001614
7.98252 5.22686 11.71925 -0.003804 0.003546 0.000945
8.15647 3.88484 11.40290 -0.001799 -0.013887 -0.001297
8.83560 6.07634 12.57497 0.009131 0.009496 0.007390
7.19636 7.42649 11.62429 -0.002984 -0.000441 -0.016788
9.26045 8.53082 12.56187 -0.001575 0.002612 -0.003737
10.26598 8.46888 0.06121 -0.000181 -0.001553 -0.003173
11.26281 9.43391 0.08353 0.004638 0.006447 -0.006048
11.23462 10.48455 12.64149 0.006769 0.004909 0.001987
10.19943 10.58947 11.71357 0.010061 0.007854 -0.005343
9.21276 9.61086 11.66595 0.011039 0.001480 0.000707
12.58861 11.92080 0.42211 0.001893 -0.008222 0.000309
0.45674 12.04862 0.80007 0.001571 0.000498 -0.012184
0.77337 12.44090 2.10609 0.010158 -0.000884 -0.006164
13.21206 12.73828 2.99674 0.009725 -0.001628 -0.003261
11.87834 12.71375 2.56628 0.008352 0.000569 0.000808
11.56120 12.29062 1.29227 0.009307 0.003693 -0.001361
12.55766 12.25477 5.28798 -0.008280 -0.006315 0.003661
12.61048 12.96724 6.56881 0.006509 0.005133 0.005934
0.19627 0.48100 6.50644 0.009275 0.002820 0.004002
0.68057 0.53501 5.08283 0.007251 0.003255 -0.004708
0.61873 1.16612 7.64242 -0.001972 0.001251 0.015484
13.31994 0.96193 8.79165 0.005570 -0.015225 -0.007035
12.15346 0.20197 8.76322 -0.002349 0.009531 -0.004490
11.78583 12.82603 7.67284 0.001274 0.001377 -0.000624
11.45437 0.31000 10.05470 -0.001199 -0.000236 0.002707
0.04774 1.48668 10.20799 -0.002221 0.022535 -0.008799
11.92367 1.46402 12.21840 0.001481 -0.001095 -0.009741
10.57457 1.47547 12.61673 -0.002517 -0.001146 -0.002604
10.21139 1.91858 0.41597 -0.002416 -0.002303 0.005061
11.18483 2.38214 1.30213 -0.005027 0.004182 0.005161
12.52933 2.35002 0.92717 0.001601 -0.001250 0.005744
12.90061 1.88170 13.14139 -0.000373 0.001900 0.001791
9.79083 3.36769 3.06260 0.000374 0.004237 0.000824
8.84172 4.00767 2.25863 -0.004880 0.000151 -0.001630
7.77116 4.68337 2.84907 0.001735 0.002382 -0.008336
7.64060 4.72385 4.23485 0.003445 -0.006223 -0.000531
8.58651 4.06953 5.03669 0.005607 0.000317 -0.002087
9.65143 3.39057 4.45834 0.003245 -0.004205 0.000443
5.40469 5.34370 5.39617 0.006289 0.004029 0.002792
5.13031 6.48167 6.34538 -0.003058 0.017228 0.009871
6.24008 7.33541 6.34001 0.000558 0.002611 0.001082
7.18239 6.85099 5.31036 -0.009943 -0.005455 -0.000440
6.39006 8.40972 7.21320 -0.009234 0.009195 0.009836
5.32228 8.61201 8.07549 -0.005492 -0.012647 -0.007813
4.16777 7.82775 8.03135 -0.013696 0.002062 0.001422
4.03883 6.73077 7.17693 -0.005649 0.000597 0.003622
3.16614 8.44561 8.94533 0.010045 -0.001175 -0.005658
5.12397 9.70730 9.05399 -0.003477 -0.012225 -0.013893
3.06251 10.73205 10.02350 0.005126 -0.006318 0.000677
1.70005 10.88467 9.74637 0.000026 -0.004355 -0.002162
1.02885 12.05075 10.10055 0.000951 -0.001512 0.002469
1.73238 13.12788 10.64531 -0.003035 -0.008058 -0.003743
3.06202 12.93544 11.03223 0.005453 -0.003520 0.005511
3.72129 11.73981 10.74909 -0.007096 -0.000258 0.000809
1.49806 3.63435 10.05755 0.003735 0.006277 -0.006931
0.09708 3.06003 10.21491 0.007291 -0.012232 -0.000499
12.57198 3.57866 9.22660 -0.005110 -0.004626 0.005816
12.96945 4.27941 8.14032 0.012425 -0.008939 0.008515
0.90663 4.50694 7.86152 0.004220 -0.005630 -0.001440
1.86382 4.16955 8.75570 0.000471 -0.003434 -0.007262
11.07761 5.82935 7.92620 0.000616 -0.005115 -0.004875
10.87383 6.95544 7.01267 -0.004903 0.002709 0.001954
11.51939 6.66956 5.80063 -0.015079 0.013530 -0.008665
12.30507 5.42534 5.98695 0.005513 -0.003144 -0.007650
11.39446 7.49422 4.68611 0.000348 0.003847 -0.018401
10.63558 8.63948 4.90145 -0.005367 0.001402 -0.004198
10.11332 8.97267 6.15330 -0.003356 0.003206 -0.006687
10.19086 8.13747 7.25482 -0.012625 0.016346 0.001540
9.33385 10.21833 6.02754 0.009911 -0.017611 -0.005431
10.10082 9.62027 3.92164 0.003086 -0.006073 0.008459
8.61343 11.64441 4.14451 0.011069 0.004559 0.014810
7.81845 11.52841 3.00074 0.009144 -0.006013 0.007182
7.02324 12.59758 2.58982 0.003439 -0.005656 0.008925
7.02690 0.37973 3.33814 -0.009203 0.013876 -0.002807
7.86473 0.50810 4.45060 -0.003422 0.005897 0.006080
8.66058 12.85366 4.84978 -0.004154 0.000626 -0.005633
5.57887 1.73077 1.94186 -0.005295 -0.000686 -0.006393
4.38769 2.45350 2.04622 0.008214 0.003727 -0.003233
3.74596 2.86035 0.87961 -0.000778 0.001544 0.004171
4.27295 2.53871 13.09565 -0.014073 0.005617 0.003178
5.45957 1.81003 13.01630 -0.018092 0.010243 0.000825
6.13248 1.41272 0.69970 -0.001332 0.006684 -0.000777
12.05730 6.84811 10.95440 -0.005813 -0.008616 -0.000168
3.40159 8.44403 1.83230 -0.004221 -0.004540 -0.009354
6.19060 2.13860 8.82831 0.011165 0.005070 0.010022
8.39573 7.41403 12.37957 -0.001907 0.005349 -0.010696
13.39188 12.95058 4.39486 0.002651 0.000267 0.002477
12.28003 1.04767 10.90265 0.015202 -0.001346 -0.003037
6.71446 5.60009 4.88825 -0.012042 -0.004877 -0.005236
3.76724 9.60990 9.48956 0.010855 -0.009133 -0.005053
12.04502 4.99326 7.33079 0.003445 0.006313 0.000492
9.30973 10.52952 4.66484 -0.001883 -0.010422 0.001341
3.78134 11.02983 6.72035 0.002452 0.008718 0.004063
12.16271 4.83681 12.12355 -0.002202 0.008698 -0.006291
12.53678 8.94513 10.06834 -0.000703 -0.011663 0.003095
3.09108 6.19620 2.44222 0.003299 0.012669 -0.003344
3.32761 10.44667 0.60354 0.003245 -0.018227 0.002309
12.26497 11.42806 12.63516 0.002840 -0.002148 0.000618
7.75387 1.02559 10.18450 -0.004202 0.004114 0.006600
4.80175 3.81636 7.97513 0.005453 0.002398 -0.001934
9.75848 5.71308 13.28656 -0.014770 0.008928 -0.001337
6.48816 8.39900 11.40919 0.001367 -0.007475 0.009820
10.93940 2.75580 2.61526 0.004637 -0.001517 0.001287
11.94623 11.22259 5.04539 0.010492 0.010477 0.000607
1.51257 1.26954 4.58244 -0.002128 -0.007591 0.002780
10.34041 13.25685 10.29832 0.003104 0.006994 0.000575
2.26326 3.71173 11.02550 -0.007967 -0.003562 -0.004387
1.22985 1.01025 10.85120 0.001032 -0.007564 -0.003652
4.70670 4.39385 5.10839 -0.004909 -0.005510 -0.008118
8.17834 7.41004 4.87230 0.004559 0.006421 -0.003006
2.02763 8.04235 9.15433 0.004401 0.007412 0.007138
5.93382 10.55049 9.39223 -0.001227 -0.005132 0.002962
6.19864 1.45020 3.14542 0.002733 0.000455 0.007993
10.52532 5.62252 9.00533 -0.005147 0.008232 0.004521
13.05916 4.86436 5.21117 -0.008884 0.000500 -0.000720
8.77547 10.83578 6.93125 0.001532 -0.001363 0.007990
10.24241 9.63776 2.71374 -0.002308 0.004109 0.010070
1.35292 9.87188 11.91754 -0.001981 0.003109 -0.007116
1.03570 5.22799 0.47055 -0.003549 -0.008773 0.006202
5.23132 10.31321 2.41299 0.000437 -0.001964 0.002303
5.38672 11.56714 4.55183 0.001885 0.003669 0.001432
2.20991 9.15743 6.18444 -0.009084 -0.005053 -0.002470
2.06495 7.89118 4.04656 -0.006310 -0.004639 -0.002891
6.49080 11.49375 6.69389 0.008042 -0.003265 0.002890
7.52127 0.08073 7.70595 -0.011563 -0.004909 -0.006592
3.61562 1.72349 8.50362 -0.004682 -0.000918 -0.003786
2.57970 13.08068 7.49681 -0.003819 0.002735 0.009093
5.37397 6.17716 9.69264 0.000335 0.001074 -0.001987
8.93541 3.27508 11.86071 -0.002334 0.007318 0.011085
10.28307 7.66132 0.78433 0.004889 0.001038 0.013430
12.04003 9.38785 0.84444 0.003512 0.002806 0.006775
10.16118 11.43556 11.03081 -0.002336 -0.000439 -0.008468
8.41120 9.70001 10.93350 0.004737 -0.005059 0.004743
1.25389 11.79090 0.10288 0.004678 0.002857 0.007519
1.81498 12.47134 2.42698 0.003972 0.002509 0.002849
11.08014 13.00213 3.24941 -0.002043 0.003728 0.000902
10.52213 12.22009 0.97434 0.002428 0.002202 -0.002963
1.48526 1.82455 7.61298 0.006137 0.000300 -0.001951
10.92107 12.16062 7.70230 -0.000117 0.004986 0.003790
9.80847 1.10300 11.93908 -0.002297 -0.000807 0.004379
9.16392 1.87908 0.71232 -0.004436 -0.003585 0.005322
13.28786 2.66723 1.64452 0.002694 -0.001858 0.000398
0.48760 1.84334 12.88569 -0.002715 -0.001926 -0.001468
8.97527 4.04676 1.18105 -0.003532 -0.002111 0.001206
7.05216 5.21674 2.22561 -0.001739 -0.001717 -0.006791
8.49412 4.11780 6.12439 0.000385 0.001578 -0.008630
10.40354 2.88971 5.06987 -0.002670 0.001834 0.002817
7.26363 9.06128 7.22444 0.000572 -0.005643 -0.004554
3.14294 6.11452 7.15607 -0.004078 0.000644 -0.000768
1.12914 10.08407 9.28359 -0.005351 -0.000775 0.003922
13.43063 12.07498 9.93965 -0.006341 -0.005498 -0.003424
3.58670 0.33772 11.54622 0.009849 -0.006305 0.006084
4.76131 11.62115 11.04071 -0.008692 -0.004710 0.002053
13.23871 3.35919 11.22523 -0.000411 -0.006776 0.001249
11.51573 3.40880 9.42956 -0.000640 -0.000769 0.004870
1.17804 4.98038 6.91779 0.000310 -0.003202 -0.006954
2.91624 4.38443 8.57519 -0.002765 0.002393 -0.004005
11.82710 7.24434 3.71669 -0.002889 -0.000657 0.002909
9.73852 8.38357 8.21602 0.004869 -0.009325 -0.000954
7.79897 10.58850 2.45012 -0.006089 -0.002908 -0.006843
6.36788 12.48230 1.72827 -0.005335 0.000540 -0.003821
7.84574 1.44459 5.00309 0.005733 0.009852 0.009761
9.29174 12.94686 5.73146 -0.005151 0.002863 -0.007396
4.00063 2.70030 3.03606 -0.003291 0.009163 -0.009891
2.82558 3.44130 0.95630 -0.000095 0.000574 -0.007888
5.87856 1.53172 12.04930 -0.001094 -0.003927 -0.004125
7.07068 0.86500 0.62435 0.003341 0.001300 0.000053
11.27502 6.59480 10.34270 -0.006785 0.002406 -0.003570
3.75265 2.86077 12.19570 0.001537 -0.003793 0.001316
-----------------------------------------------------------------------------------
total drift: -0.020581 -0.022198 0.034880
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4178738505 eV
energy without entropy= -1428.4660422881 energy(sigma->0) = -1428.43393000
d Force = 0.4292905E-03[ 0.302E-03, 0.557E-03] d Energy = 0.4769215E-03-0.476E-04
d Force = 0.2984615E+01[ 0.298E+01, 0.299E+01] d Ewald = 0.2984615E+01 0.193E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000477 1 .order -0.000429 -0.000557 -0.000302
(g-gl).g = 0.241E-02 g.g = 0.234E-02 gl.gl = 0.281E-02
g(Force) = 0.234E-02 g(Stress)= 0.000E+00 ortho =-0.287E-04
gamma = 0.85890
trial = 0.24079
opt step = 0.34933 (harmonic = 0.52581) maximal distance =0.00158117
next E = -1428.417946 (d E = -0.00055)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.9024109E-04 (-0.2406499E-02)
number of electron 692.0000025 magnetization
augmentation part 29.5200346 magnetization
free energy = -0.142841796414E+04 energy without entropy= -0.142846606843E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.4191171E-04 (-0.5277790E-04)
number of electron 692.0000025 magnetization
augmentation part 29.5201671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9265
0.9265
free energy = -0.142841800605E+04 energy without entropy= -0.142846612024E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) : 0.3050183E-05 (-0.1105733E-05)
number of electron 692.0000025 magnetization
augmentation part 29.5201671 magnetization
free energy = -0.142841800300E+04 energy without entropy= -0.142846609394E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1047 2 -55.1898 3 -55.2102 4 -57.1287 5 -55.0501
6 -55.2569 7 -55.2714 8 -55.1560 9 -57.1953 10 -57.2183
11 -55.3070 12 -54.3910 13 -54.2731 14 -55.8210 15 -54.3261
16 -54.4414 17 -55.6324 18 -54.2157 19 -54.3139 20 -55.3538
21 -54.3692 22 -54.2067 23 -57.3769 24 -55.4886 25 -55.4850
26 -57.4239 27 -55.3880 28 -55.4952 29 -55.4601 30 -55.3077
31 -57.3572 32 -57.4025 33 -55.2704 34 -54.0731 35 -54.0291
36 -55.3858 37 -53.8335 38 -54.1008 39 -55.5313 40 -54.0990
41 -54.2668 42 -55.2148 43 -54.2277 44 -54.0858 45 -57.2674
46 -55.2927 47 -55.3725 48 -57.2606 49 -55.2400 50 -55.4475
51 -55.2141 52 -55.1605 53 -56.9035 54 -57.4555 55 -55.3303
56 -54.1621 57 -54.2515 58 -55.6567 59 -54.1353 60 -54.2304
61 -55.9389 62 -54.3419 63 -54.5196 64 -55.3615 65 -54.6298
66 -54.4724 67 -57.1759 68 -55.3473 69 -55.3519 70 -57.2421
71 -55.1929 72 -55.2960 73 -55.3387 74 -55.2706 75 -57.2846
76 -57.1328 77 -55.2664 78 -54.1295 79 -54.1827 80 -55.7071
81 -54.0933 82 -54.1489 83 -56.4076 84 -54.9764 85 -54.9719
86 -55.9907 87 -55.1421 88 -54.5793 89 -57.8282 90 -55.5572
91 -55.5621 92 -57.6722 93 -55.3686 94 -55.3971 95 -55.3794
96 -55.3608 97 -57.3074 98 -57.2499 99 -55.4001 100 -54.4991
101 -54.3861 102 -55.8140 103 -54.2656 104 -54.4773 105 -55.4140
106 -53.7428 107 -53.8085 108 -53.6093 109 -53.9391 110 -54.0039
111 -70.2315 112 -70.5671 113 -70.8642 114 -70.8230 115 -70.6488
116 -70.5286 117 -70.5551 118 -70.6544 119 -71.1411 120 -70.7571
121 -77.2253 122 -75.8019 123 -75.7734 124 -75.9008 125 -75.9584
126 -76.8182 127 -76.0521 128 -76.1485 129 -76.1048 130 -76.1093
131 -77.2643 132 -76.0490 133 -75.8974 134 -75.4885 135 -75.7136
136 -77.1649 137 -75.8083 138 -75.9809 139 -75.9742 140 -75.8426
141 -77.0865 142 -76.6571 143 -76.3983 144 -76.0256 145 -75.9421
146 -37.9171 147 -38.0690 148 -37.5805 149 -37.5887 150 -37.7121
151 -37.7241 152 -37.4507 153 -37.4629 154 -37.7134 155 -37.6167
156 -38.3665 157 -38.1701 158 -37.2395 159 -37.3746 160 -36.9162
161 -37.2392 162 -37.2930 163 -37.3809 164 -37.5389 165 -37.3986
166 -38.2458 167 -38.0774 168 -37.2089 169 -37.6800 170 -37.3701
171 -37.3963 172 -37.5796 173 -37.6854 174 -37.9960 175 -37.8281
176 -38.1346 177 -38.2232 178 -37.2330 179 -37.6420 180 -37.3330
181 -37.1608 182 -37.8293 183 -38.0645 184 -38.1462 185 -37.7054
186 -38.2854 187 -38.3243 188 -37.6632 189 -37.7078 190 -37.5590
191 -37.7744 192 -36.8360 193 -37.0011 194 -37.3001 195 -37.5370
196 -39.8148 197 -36.7729
E-fermi : -0.3413 XC(G=0): -7.3930 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9510 2.00000
2 -22.6647 2.00000
3 -22.6389 2.00000
4 -22.5907 2.00000
5 -22.5868 2.00000
6 -22.5340 2.00000
7 -22.5266 2.00000
8 -22.4957 2.00000
9 -22.4191 2.00000
10 -22.4001 2.00000
11 -22.3603 2.00000
12 -22.3497 2.00000
13 -22.3097 2.00000
14 -22.2456 2.00000
15 -22.1819 2.00000
16 -22.0583 2.00000
17 -22.0423 2.00000
18 -21.9349 2.00000
19 -21.8855 2.00000
20 -21.8481 2.00000
21 -21.8388 2.00000
22 -21.8168 2.00000
23 -21.7577 2.00000
24 -21.6979 2.00000
25 -21.4484 2.00000
26 -20.2455 2.00000
27 -19.9175 2.00000
28 -19.8504 2.00000
29 -19.8402 2.00000
30 -19.7355 2.00000
31 -19.6980 2.00000
32 -19.6844 2.00000
33 -19.6634 2.00000
34 -19.6178 2.00000
35 -19.3403 2.00000
36 -18.1268 2.00000
37 -18.0614 2.00000
38 -17.9303 2.00000
39 -17.8941 2.00000
40 -17.7053 2.00000
41 -17.2446 2.00000
42 -17.0923 2.00000
43 -17.0757 2.00000
44 -16.9342 2.00000
45 -16.8599 2.00000
46 -16.8033 2.00000
47 -16.7257 2.00000
48 -16.6471 2.00000
49 -16.5487 2.00000
50 -16.3577 2.00000
51 -15.9798 2.00000
52 -15.9110 2.00000
53 -15.8194 2.00000
54 -15.7084 2.00000
55 -15.5754 2.00000
56 -15.3195 2.00000
57 -15.2372 2.00000
58 -15.2115 2.00000
59 -15.0312 2.00000
60 -14.9632 2.00000
61 -14.9465 2.00000
62 -14.7383 2.00000
63 -14.7073 2.00000
64 -14.6779 2.00000
65 -14.3799 2.00000
66 -14.2975 2.00000
67 -14.2508 2.00000
68 -14.1829 2.00000
69 -14.1528 2.00000
70 -14.1318 2.00000
71 -14.0440 2.00000
72 -13.9885 2.00000
73 -13.9434 2.00000
74 -13.9322 2.00000
75 -13.8822 2.00000
76 -13.8229 2.00000
77 -13.6642 2.00000
78 -13.5986 2.00000
79 -13.4434 2.00000
80 -13.3339 2.00000
81 -12.9972 2.00000
82 -12.8729 2.00000
83 -12.8486 2.00000
84 -12.7503 2.00000
85 -12.6131 2.00000
86 -12.5252 2.00000
87 -12.5135 2.00000
88 -12.4550 2.00000
89 -12.3991 2.00000
90 -12.2392 2.00000
91 -12.1307 2.00000
92 -11.9633 2.00000
93 -11.9322 2.00000
94 -11.6990 2.00000
95 -11.6691 2.00000
96 -11.5738 2.00000
97 -11.4209 2.00000
98 -11.4027 2.00000
99 -11.2762 2.00000
100 -11.1726 2.00000
101 -11.1304 2.00000
102 -11.0243 2.00000
103 -10.9996 2.00000
104 -10.9563 2.00000
105 -10.9329 2.00000
106 -10.8553 2.00000
107 -10.7927 2.00000
108 -10.6440 2.00000
109 -10.6097 2.00000
110 -10.5219 2.00000
111 -10.5004 2.00000
112 -10.4828 2.00000
113 -10.3723 2.00000
114 -10.3302 2.00000
115 -10.2883 2.00000
116 -10.2279 2.00000
117 -10.2201 2.00000
118 -10.1580 2.00000
119 -10.1369 2.00000
120 -10.0583 2.00000
121 -10.0082 2.00000
122 -9.9583 2.00000
123 -9.8725 2.00000
124 -9.7517 2.00000
125 -9.6640 2.00000
126 -9.5246 2.00000
127 -9.4223 2.00000
128 -9.3715 2.00000
129 -9.2777 2.00000
130 -9.1702 2.00000
131 -9.1321 2.00000
132 -9.0717 2.00000
133 -9.0519 2.00000
134 -8.9982 2.00000
135 -8.9057 2.00000
136 -8.8147 2.00000
137 -8.7725 2.00000
138 -8.7556 2.00000
139 -8.7385 2.00000
140 -8.6603 2.00000
141 -8.6497 2.00000
142 -8.4197 2.00000
143 -8.3554 2.00000
144 -8.3000 2.00000
145 -8.2356 2.00000
146 -8.0978 2.00000
147 -8.0606 2.00000
148 -8.0369 2.00000
149 -7.9748 2.00000
150 -7.8636 2.00000
151 -7.8213 2.00000
152 -7.8052 2.00000
153 -7.7547 2.00000
154 -7.7438 2.00000
155 -7.6713 2.00000
156 -7.6280 2.00000
157 -7.5838 2.00000
158 -7.5282 2.00000
159 -7.4839 2.00000
160 -7.3804 2.00000
161 -7.3462 2.00000
162 -7.3006 2.00000
163 -7.2562 2.00000
164 -7.1709 2.00000
165 -7.1504 2.00000
166 -7.1120 2.00000
167 -7.0954 2.00000
168 -7.0761 2.00000
169 -7.0705 2.00000
170 -7.0567 2.00000
171 -7.0058 2.00000
172 -6.9838 2.00000
173 -6.9717 2.00000
174 -6.9590 2.00000
175 -6.9186 2.00000
176 -6.8877 2.00000
177 -6.8669 2.00000
178 -6.8445 2.00000
179 -6.8088 2.00000
180 -6.7770 2.00000
181 -6.7669 2.00000
182 -6.7505 2.00000
183 -6.7001 2.00000
184 -6.6929 2.00000
185 -6.6420 2.00000
186 -6.6389 2.00000
187 -6.6137 2.00000
188 -6.5924 2.00000
189 -6.5427 2.00000
190 -6.5278 2.00000
191 -6.4750 2.00000
192 -6.4312 2.00000
193 -6.4122 2.00000
194 -6.3925 2.00000
195 -6.3526 2.00000
196 -6.3330 2.00000
197 -6.3291 2.00000
198 -6.3109 2.00000
199 -6.2904 2.00000
200 -6.2440 2.00000
201 -6.2255 2.00000
202 -6.1818 2.00000
203 -6.1484 2.00000
204 -6.1336 2.00000
205 -6.1024 2.00000
206 -6.0757 2.00000
207 -6.0659 2.00000
208 -6.0531 2.00000
209 -6.0045 2.00000
210 -5.9848 2.00000
211 -5.9602 2.00000
212 -5.9492 2.00000
213 -5.9046 2.00000
214 -5.8977 2.00000
215 -5.8690 2.00000
216 -5.8642 2.00000
217 -5.8457 2.00000
218 -5.8199 2.00000
219 -5.8093 2.00000
220 -5.7776 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3835.37557 -8.38510 -2992.59954 -192.51118 2248.78513 1108.19445
Hartree 5967.55669 9598.36131 6498.88846 -319.89647 1145.94993 199.58837
E(xc) -2772.99360 -2775.10379 -2772.63721 1.02450 5.77783 4.87030
Local -10769.69230-18323.61454-12201.99809 540.04283 -3323.49785 -1228.37073
n-local -1260.48594 -1259.25750 -1258.47792 -8.07311 -0.10948 -5.14052
augment 137.00340 139.28626 140.78271 -0.39728 2.29766 0.24031
Kinetic 11611.26519 11711.27827 11664.97691 -18.98317 -80.22921 -74.98024
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9045913 -12.6175441 -16.2471357 1.2061170 -1.0259906 4.4019370
in kB -11.7944483 -8.3116653 -10.7026180 0.7945160 -0.6758598 2.8997265
external PRESSURE = -10.2695772 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.589E+01 -.259E+02 -.575E+02 -.759E+01 0.276E+02 0.627E+02 0.170E+01 -.165E+01 -.518E+01 -.252E-03 0.277E-04 -.289E-03
0.734E+02 0.116E+02 -.102E+00 -.791E+02 -.124E+02 0.123E+01 0.573E+01 0.818E+00 -.113E+01 0.147E-03 0.529E-04 -.396E-03
-.337E+02 -.270E+02 0.654E+02 0.352E+02 0.295E+02 -.706E+02 -.152E+01 -.246E+01 0.517E+01 -.126E-03 0.387E-03 -.144E-04
-.411E+02 -.183E+02 0.139E+02 0.469E+02 0.194E+02 -.149E+02 -.576E+01 -.111E+01 0.993E+00 -.314E-04 -.144E-03 0.592E-04
-.407E+02 0.215E+02 0.633E+02 0.430E+02 -.229E+02 -.686E+02 -.232E+01 0.135E+01 0.525E+01 0.190E-03 0.214E-03 0.242E-03
0.243E+02 -.178E+02 -.570E+02 -.267E+02 0.192E+02 0.622E+02 0.241E+01 -.138E+01 -.521E+01 0.482E-04 0.183E-03 -.353E-03
0.228E+02 0.498E+02 0.547E+02 -.228E+02 -.549E+02 -.577E+02 0.423E-01 0.505E+01 0.299E+01 0.828E-04 0.829E-04 0.267E-03
0.379E+02 0.217E+02 0.612E+02 -.415E+02 -.224E+02 -.659E+02 0.353E+01 0.632E+00 0.464E+01 0.172E-03 -.397E-03 0.105E-03
0.257E+00 -.456E+02 -.373E+02 -.387E+00 0.507E+02 0.402E+02 0.135E+00 -.508E+01 -.295E+01 0.878E-04 -.424E-03 0.110E-03
-.278E+02 -.339E+02 -.467E+02 0.311E+02 0.344E+02 0.514E+02 -.334E+01 -.489E+00 -.477E+01 -.145E-04 -.755E-03 -.187E-03
0.380E+02 -.156E+02 -.444E+02 -.401E+02 0.169E+02 0.497E+02 0.208E+01 -.136E+01 -.535E+01 0.371E-04 -.659E-03 0.232E-03
0.438E+02 -.289E+02 -.179E+02 -.486E+02 0.320E+02 0.183E+02 0.484E+01 -.309E+01 -.431E+00 -.109E-03 -.213E-03 0.267E-03
-.145E+02 0.260E+02 0.247E+02 0.167E+02 -.275E+02 -.298E+02 -.222E+01 0.152E+01 0.507E+01 0.158E-03 -.207E-03 0.202E-03
-.399E+02 0.357E+02 0.208E+02 0.448E+02 -.386E+02 -.213E+02 -.496E+01 0.291E+01 0.461E+00 -.263E-03 -.317E-03 0.393E-04
0.565E+02 0.229E+01 0.320E+02 -.621E+02 -.414E+01 -.363E+02 0.558E+01 0.185E+01 0.433E+01 0.105E-03 -.855E-05 -.270E-03
0.904E+01 -.179E+02 0.175E+02 -.120E+02 0.197E+02 -.224E+02 0.291E+01 -.181E+01 0.485E+01 0.470E-04 -.183E-03 -.155E-03
-----------------------------------------------------------------------------------------------
0.843E+01 0.526E+01 0.603E+02 -.801E-12 0.540E-12 -.782E-13 -.848E+01 -.528E+01 -.603E+02 0.220E-01 -.122E-02 -.287E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59264 5.95573 11.87363 0.002029 0.006889 -0.001556
0.29176 6.64971 12.46812 0.005970 0.002463 0.006539
0.38334 7.92322 11.88824 0.000029 -0.003844 0.000237
12.77539 8.04064 10.85635 -0.008618 -0.007776 0.001330
1.30964 8.86404 12.32328 0.004978 -0.017874 0.012128
2.12350 8.44536 13.36924 0.002902 -0.004752 0.004316
2.04628 7.16172 0.45841 0.000209 0.001139 0.002895
1.13345 6.21294 0.01478 -0.000772 0.009908 -0.001511
2.89660 7.12671 1.67527 0.002144 0.019591 -0.009745
3.02037 9.27282 0.74040 -0.005275 -0.018167 0.001303
3.65921 9.01889 3.10707 -0.010015 -0.020877 -0.024193
4.59382 10.04151 3.25144 -0.002618 -0.004831 0.011910
4.67669 10.74830 4.45182 0.007937 0.008747 0.001900
3.81988 10.41000 5.49722 -0.000230 -0.001899 -0.006694
2.88825 9.37423 5.35899 -0.006256 0.001357 0.006978
2.80732 8.67911 4.16715 0.000968 -0.000961 0.004128
4.46373 12.20249 7.01774 -0.001666 -0.001944 -0.005150
5.85191 12.30094 7.04349 0.000698 0.001357 0.006892
6.43743 0.02444 7.61658 0.005505 -0.003836 -0.002960
5.62768 1.03093 8.14318 -0.012114 0.009150 0.003224
4.23470 0.94013 8.07285 0.001517 0.001992 -0.000387
3.65684 13.22393 7.50407 0.009262 0.004244 0.009370
7.17979 2.04466 9.84133 0.006964 0.012033 0.010757
7.30016 3.41209 10.41545 -0.010519 0.021782 0.004865
6.34183 4.22906 9.80689 0.005175 0.002673 0.002022
5.65790 3.43815 8.76327 0.009769 -0.006618 0.005414
6.13402 5.55701 10.16487 -0.001959 0.013639 0.000747
7.00341 6.03570 11.13629 0.006275 -0.020003 0.001221
7.98252 5.22694 11.71965 -0.009366 0.004949 -0.001922
8.15631 3.88487 11.40312 0.003550 -0.013526 0.004828
8.83566 6.07656 12.57535 -0.000027 0.009193 0.001178
7.19639 7.42662 11.62452 -0.002954 -0.003745 -0.017486
9.26058 8.53100 12.56188 -0.001834 0.002638 -0.002133
10.26604 8.46910 0.06133 0.001769 0.002109 -0.004123
11.26306 9.43409 0.08353 0.001072 0.004067 -0.006960
11.23484 10.48465 12.64140 0.007355 0.005210 0.000689
10.19968 10.58956 11.71338 0.010565 0.004649 -0.003558
9.21287 9.61097 11.66589 0.013844 0.003881 -0.000680
12.58884 11.92089 0.42205 0.003476 -0.006734 0.001244
0.45699 12.04873 0.80012 0.000278 -0.000139 -0.014573
0.77358 12.44094 2.10615 0.011364 -0.000753 -0.006655
13.21226 12.73837 2.99670 0.007114 -0.001406 -0.001185
11.87849 12.71382 2.56630 0.012056 0.000210 -0.003012
11.56144 12.29073 1.29220 0.010393 0.004930 -0.001132
12.55777 12.25474 5.28797 -0.004816 -0.000706 0.004285
12.61065 12.96728 6.56884 0.005089 0.002384 0.004261
0.19644 0.48099 6.50643 0.010761 0.004379 0.008014
0.68078 0.53506 5.08286 -0.000700 -0.005616 -0.001201
0.61894 1.16611 7.64250 -0.004008 -0.001747 0.013916
13.32005 0.96193 8.79170 0.006615 -0.015073 -0.009510
12.15346 0.20210 8.76316 -0.003215 0.009480 -0.004320
11.78584 12.82609 7.67280 0.003766 0.003912 -0.000258
11.45426 0.31022 10.05460 -0.002463 0.000117 0.003249
0.04783 1.48664 10.20798 -0.002915 0.023532 -0.005331
11.92362 1.46402 12.21840 0.000629 -0.001481 -0.009821
10.57448 1.47536 12.61675 0.001055 -0.000392 -0.000069
10.21139 1.91847 0.41603 -0.004178 -0.003282 0.005754
11.18486 2.38208 1.30219 -0.005322 0.003534 0.002754
12.52936 2.34994 0.92718 0.002059 -0.001755 0.004986
12.90065 1.88164 13.14134 -0.003436 0.002057 0.004054
9.79088 3.36770 3.06252 -0.001771 0.005484 0.002373
8.84175 4.00761 2.25858 -0.006056 0.000842 -0.003880
7.77110 4.68331 2.84894 0.003845 0.000817 -0.008742
7.64059 4.72383 4.23469 0.003787 -0.006703 0.000883
8.58647 4.06954 5.03663 0.006283 0.000064 -0.004669
9.65143 3.39063 4.45825 0.004058 -0.004540 0.003165
5.40467 5.34372 5.39604 0.002451 -0.003831 -0.001623
5.13022 6.48163 6.34522 -0.004314 0.017994 0.010320
6.24002 7.33537 6.33984 -0.002374 0.003484 0.002967
7.18228 6.85094 5.31019 -0.003561 -0.002004 -0.002917
6.38994 8.40964 7.21315 -0.008164 0.008315 0.008763
5.32216 8.61178 8.07552 -0.006339 -0.012522 -0.007905
4.16756 7.82760 8.03140 -0.010685 -0.000208 -0.001350
4.03871 6.73065 7.17681 -0.008876 0.000813 0.004565
3.16603 8.44543 8.94549 0.009241 -0.002891 -0.005726
5.12380 9.70704 9.05403 0.002097 -0.009445 -0.013788
3.06251 10.73190 10.02370 0.004056 -0.007885 -0.000219
1.70001 10.88461 9.74648 0.000631 -0.005134 -0.001945
1.02879 12.05074 10.10064 0.000933 -0.006323 0.001447
1.73237 13.12775 10.64543 -0.003365 -0.005649 -0.003015
3.06200 12.93534 11.03233 0.006411 -0.006371 0.006142
3.72132 11.73964 10.74925 -0.006534 0.002383 0.003562
1.49826 3.63442 10.05746 0.002336 0.005326 -0.004083
0.09727 3.06002 10.21502 0.007665 -0.011300 -0.003219
12.57209 3.57867 9.22669 -0.004758 -0.005897 0.007760
12.96948 4.27926 8.14028 0.012236 -0.009711 0.009794
0.90661 4.50675 7.86141 0.007671 -0.006124 -0.000517
1.86394 4.16954 8.75562 -0.004960 -0.004129 -0.010544
11.07765 5.82906 7.92618 -0.002738 0.000509 -0.006119
10.87381 6.95532 7.01268 -0.001249 -0.001962 -0.002931
11.51939 6.66941 5.80051 -0.017267 0.012211 -0.002038
12.30504 5.42511 5.98686 0.001875 0.000471 -0.007350
11.39441 7.49413 4.68610 0.002812 0.002378 -0.026569
10.63558 8.63940 4.90129 -0.007834 0.003020 0.003464
10.11336 8.97261 6.15329 -0.002509 0.003964 -0.014262
10.19089 8.13734 7.25470 -0.015324 0.017224 0.009968
9.33394 10.21833 6.02747 0.009361 -0.018188 -0.001380
10.10085 9.62029 3.92165 0.002427 -0.005092 0.006592
8.61345 11.64454 4.14457 0.009919 0.008200 0.014523
7.81834 11.52861 3.00081 0.008506 -0.006702 0.006464
7.02306 12.59774 2.58977 0.006195 -0.002547 0.014401
7.02678 0.37999 3.33813 -0.008669 0.012146 -0.003727
7.86466 0.50836 4.45061 -0.002697 0.003877 0.005488
8.66060 12.85389 4.84983 -0.004815 0.002120 -0.005394
5.57877 1.73104 1.94179 -0.006339 0.000865 -0.002393
4.38758 2.45377 2.04616 0.007280 0.005465 -0.004490
3.74579 2.86054 0.87951 0.000676 0.001573 0.004136
4.27279 2.53878 13.09554 -0.015165 0.005446 0.001872
5.45943 1.81005 13.01617 -0.020871 0.012303 0.003693
6.13232 1.41294 0.69970 0.001905 0.005385 -0.004404
12.05711 6.84806 10.95442 -0.006109 -0.008624 0.000086
3.40170 8.44384 1.83217 -0.002394 -0.003109 -0.004014
6.19071 2.13876 8.82819 0.011078 0.002555 0.007823
8.39580 7.41422 12.37975 -0.002661 0.005502 -0.010349
13.39200 12.95061 4.39484 0.004117 0.000955 0.003953
12.27992 1.04776 10.90263 0.018176 -0.000959 -0.005236
6.71452 5.60007 4.88808 -0.018146 -0.005471 -0.003716
3.76718 9.60964 9.48967 0.008403 -0.007137 -0.002501
12.04500 4.99308 7.33082 0.005484 0.004826 -0.003288
9.30979 10.52964 4.66484 -0.000252 -0.012214 0.001661
3.78121 11.02980 6.72040 0.000151 0.003328 -0.000705
12.16250 4.83688 12.12375 -0.004271 0.007305 -0.004530
12.53681 8.94500 10.06824 -0.000887 -0.011422 0.000836
3.09101 6.19609 2.44231 0.002378 0.011787 -0.003387
3.32767 10.44650 0.60345 0.003669 -0.019323 0.000816
12.26524 11.42817 12.63507 0.004215 -0.001529 0.000900
7.75354 1.02572 10.18481 -0.006490 0.003517 0.008448
4.80191 3.81651 7.97497 0.005629 0.003218 -0.004376
9.75839 5.71338 13.28693 -0.009505 0.008119 0.005483
6.48813 8.39903 11.40939 -0.000089 -0.004251 0.011150
10.93941 2.75588 2.61525 0.006949 -0.002173 0.000933
11.94632 11.22266 5.04536 0.009071 0.007034 -0.000238
1.51273 1.26945 4.58259 0.005877 -0.002269 -0.000782
10.34020 13.25722 10.29821 0.002952 0.009632 -0.001384
2.26341 3.71200 11.02545 -0.007477 -0.001960 -0.005247
1.22988 1.01014 10.85134 -0.000311 -0.007824 -0.003928
4.70660 4.39378 5.10823 -0.000110 0.001193 -0.007455
8.17827 7.41003 4.87212 0.001361 0.005711 -0.003199
2.02754 8.04216 9.15460 0.005863 0.006384 0.009143
5.93373 10.55030 9.39213 -0.003154 -0.006877 0.002718
6.19856 1.45052 3.14545 0.002329 0.001346 0.005462
10.52526 5.62229 9.00527 -0.005611 0.006089 0.005101
13.05897 4.86413 5.21099 -0.008975 -0.002695 -0.001620
8.77557 10.83564 6.93131 0.002151 -0.001391 0.007522
10.24238 9.63783 2.71376 -0.002089 0.004572 0.009416
1.35285 9.87177 11.91748 -0.000933 0.006828 -0.007876
1.03562 5.22788 0.47067 -0.003853 -0.011647 0.007655
5.23143 10.31328 2.41296 -0.001252 -0.003040 0.004396
5.38666 11.56701 4.55193 -0.000019 0.001982 0.001876
2.20958 9.15716 6.18429 -0.006214 -0.003323 -0.004843
2.06474 7.89110 4.04628 -0.004753 -0.003124 -0.002375
6.49068 11.49363 6.69389 0.010290 -0.005762 0.001906
7.52142 0.08038 7.70577 -0.014312 -0.004096 -0.006321
3.61562 1.72346 8.50364 -0.004136 -0.000884 -0.003908
2.57965 13.08068 7.49701 -0.004047 0.002029 0.008935
5.37404 6.17732 9.69257 0.002773 0.000060 -0.000145
8.93542 3.27522 11.86109 -0.006060 0.008344 0.008671
10.28309 7.66172 0.78461 0.004624 0.000327 0.013711
12.04028 9.38797 0.84440 0.003784 0.003291 0.006976
10.16153 11.43552 11.03050 -0.002360 0.000436 -0.009057
8.41137 9.70027 10.93335 0.005043 -0.006122 0.005466
1.25414 11.79104 0.10292 0.005032 0.002863 0.007698
1.81518 12.47128 2.42707 0.003809 0.002708 0.002781
11.08029 13.00214 3.24936 -0.003050 0.004412 0.002166
10.52241 12.22026 0.97425 0.001327 0.002069 -0.003466
1.48551 1.82443 7.61304 0.006740 0.000726 -0.001627
10.92105 12.16076 7.70230 -0.000534 0.004532 0.003251
9.80847 1.10279 11.93914 -0.003710 -0.001129 0.003421
9.16389 1.87897 0.71239 -0.003561 -0.003677 0.005383
13.28793 2.66715 1.64449 0.002747 -0.001937 0.000558
0.48760 1.84319 12.88569 -0.001488 -0.001879 -0.002045
8.97535 4.04671 1.18098 -0.003752 -0.002302 0.002087
7.05211 5.21656 2.22539 -0.002027 -0.001408 -0.006773
8.49404 4.11776 6.12433 0.000384 0.001820 -0.008752
10.40358 2.88985 5.06988 -0.003504 0.002226 0.001674
7.26360 9.06114 7.22433 -0.000718 -0.005688 -0.003921
3.14267 6.11445 7.15590 -0.000894 0.002013 -0.001234
1.12915 10.08398 9.28355 -0.004744 0.000684 0.004984
13.43056 12.07484 9.93965 -0.005602 -0.004623 -0.003022
3.58665 0.33762 11.54635 0.009982 -0.006254 0.006078
4.76138 11.62121 11.04108 -0.010628 -0.005771 0.000876
13.23900 3.35919 11.22536 -0.000477 -0.006911 0.001245
11.51588 3.40875 9.42987 -0.000512 -0.000242 0.004202
1.17803 4.98015 6.91766 0.000160 -0.003452 -0.007140
2.91623 4.38452 8.57506 0.000321 0.002927 -0.004659
11.82705 7.24422 3.71654 -0.004402 0.000032 0.006518
9.73863 8.38338 8.21615 0.006454 -0.009764 -0.005817
7.79873 10.58870 2.45015 -0.005529 -0.002777 -0.006349
6.36774 12.48248 1.72826 -0.006512 0.000021 -0.005439
7.84564 1.44490 5.00305 0.005990 0.009290 0.009665
9.29168 12.94736 5.73162 -0.005864 0.001644 -0.009398
4.00048 2.70069 3.03596 -0.002846 0.009096 -0.009889
2.82540 3.44154 0.95613 0.000727 0.000082 -0.007863
5.87834 1.53169 12.04920 -0.000375 -0.004465 -0.004954
7.07058 0.86526 0.62436 0.002629 0.001687 0.000352
11.27484 6.59473 10.34263 -0.005353 0.002512 -0.002293
3.75239 2.86072 12.19554 0.002595 -0.004189 0.002733
-----------------------------------------------------------------------------------
total drift: -0.029485 -0.023366 0.042992
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4180030039 eV
energy without entropy= -1428.4660939375 energy(sigma->0) = -1428.43403332
d Force = 0.1213680E-03[ 0.107E-03, 0.136E-03] d Energy = 0.1291534E-03-0.779E-05
d Force = 0.1344978E+01[ 0.134E+01, 0.135E+01] d Ewald = 0.1344978E+01 0.204E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.4943473E-04 (-0.9474739E-02)
number of electron 692.0000024 magnetization
augmentation part 29.5193239 magnetization
free energy = -0.142841795662E+04 energy without entropy= -0.142846592934E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.1554477E-03 (-0.1991528E-03)
number of electron 692.0000024 magnetization
augmentation part 29.5194802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9538
0.9538
free energy = -0.142841811207E+04 energy without entropy= -0.142846608412E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) : 0.1030329E-04 (-0.5215841E-05)
number of electron 692.0000024 magnetization
augmentation part 29.5193362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
0.9812 2.0317
free energy = -0.142841810176E+04 energy without entropy= -0.142846604437E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 796
total energy-change (2. order) : 0.6076880E-07 (-0.2956687E-05)
number of electron 692.0000024 magnetization
augmentation part 29.5193362 magnetization
free energy = -0.142841810170E+04 energy without entropy= -0.142846599076E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1047 2 -55.1903 3 -55.2108 4 -57.1290 5 -55.0505
6 -55.2572 7 -55.2717 8 -55.1560 9 -57.1948 10 -57.2179
11 -55.3087 12 -54.3928 13 -54.2749 14 -55.8224 15 -54.3280
16 -54.4430 17 -55.6331 18 -54.2160 19 -54.3147 20 -55.3550
21 -54.3703 22 -54.2071 23 -57.3762 24 -55.4881 25 -55.4848
26 -57.4237 27 -55.3879 28 -55.4950 29 -55.4600 30 -55.3077
31 -57.3569 32 -57.4018 33 -55.2707 34 -54.0734 35 -54.0292
36 -55.3859 37 -53.8342 38 -54.1015 39 -55.5307 40 -54.0981
41 -54.2657 42 -55.2138 43 -54.2273 44 -54.0855 45 -57.2670
46 -55.2930 47 -55.3723 48 -57.2599 49 -55.2401 50 -55.4479
51 -55.2145 52 -55.1609 53 -56.9034 54 -57.4561 55 -55.3302
56 -54.1617 57 -54.2515 58 -55.6569 59 -54.1354 60 -54.2304
61 -55.9386 62 -54.3414 63 -54.5192 64 -55.3612 65 -54.6297
66 -54.4722 67 -57.1762 68 -55.3483 69 -55.3528 70 -57.2418
71 -55.1941 72 -55.2969 73 -55.3395 74 -55.2717 75 -57.2852
76 -57.1332 77 -55.2682 78 -54.1312 79 -54.1840 80 -55.7081
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3836.94339 -10.78593 -2991.32029 -192.32515 2248.37668 1107.45580
Hartree 5966.14404 9596.50401 6499.63792 -319.91721 1145.93206 199.24875
E(xc) -2772.96282 -2775.07551 -2772.60343 1.02594 5.77633 4.86925
Local -10766.75644-18319.44028-12203.98142 539.89964 -3323.15951 -1227.35430
n-local -1260.43802 -1259.21391 -1258.43307 -8.07724 -0.10483 -5.13642
augment 137.00612 139.29174 140.78294 -0.39799 2.29863 0.24053
Kinetic 11611.06432 11711.17833 11664.71223 -19.01749 -80.18943 -74.98403
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0686555 -12.7240057 -16.3875874 1.1905003 -1.0700500 4.3395763
in kB -11.9025237 -8.3817957 -10.7951389 0.7842287 -0.7048834 2.8586471
external PRESSURE = -10.3598194 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.844E+01 0.534E+01 0.603E+02 -.517E-12 -.234E-12 0.195E-12 -.845E+01 -.533E+01 -.603E+02 -.113E-01 -.282E-01 0.164E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59228 5.95571 11.87388 0.004783 0.012912 -0.002883
0.29159 6.64964 12.46838 0.006193 -0.001326 0.007788
0.38330 7.92306 11.88838 -0.000308 0.001646 -0.002032
12.77518 8.04045 10.85622 -0.003366 -0.011212 0.009197
1.30978 8.86411 12.32326 -0.002490 -0.038705 0.013907
2.12364 8.44494 13.36907 0.001303 0.001519 0.002367
2.04636 7.16137 0.45837 -0.003916 -0.004435 0.001219
1.13336 6.21251 0.01509 -0.003256 0.025245 -0.011689
2.89657 7.12625 1.67520 0.005684 0.028617 -0.007944
3.02047 9.27243 0.74009 -0.001059 -0.016618 0.008680
3.65941 9.01893 3.10729 -0.022669 -0.037941 -0.045921
4.59389 10.04141 3.25141 0.002028 0.000310 0.012539
4.67638 10.74798 4.45198 0.019724 0.017319 -0.005595
3.81956 10.40961 5.49705 0.000805 0.008935 0.010537
2.88799 9.37404 5.35879 -0.018865 -0.007429 0.015373
2.80702 8.67891 4.16700 0.005445 0.000303 -0.000169
4.46350 12.20217 7.01784 0.009963 0.000650 -0.005925
5.85189 12.30059 7.04348 -0.010964 0.011640 0.011438
6.43751 0.02423 7.61650 0.010525 -0.009684 -0.005880
5.62796 1.03088 8.14296 -0.021647 0.015431 0.007867
4.23474 0.94011 8.07288 0.007071 -0.006221 -0.004349
3.65676 13.22364 7.50423 0.013327 0.016477 0.014189
7.17954 2.04500 9.84146 0.011817 0.006463 0.014475
7.30011 3.41228 10.41570 -0.020582 0.028217 -0.002314
6.34175 4.22940 9.80680 0.015225 -0.002170 0.009750
5.65808 3.43836 8.76295 0.011764 -0.002349 0.009687
6.13418 5.55730 10.16509 -0.008675 0.015940 -0.004438
7.00332 6.03593 11.13679 0.015532 -0.024540 0.005340
7.98250 5.22710 11.72045 -0.017932 0.007329 -0.010860
8.15598 3.88494 11.40356 0.016379 -0.010620 0.014228
8.83577 6.07702 12.57611 -0.017343 0.008924 -0.013529
7.19645 7.42688 11.62500 -0.001736 -0.009738 -0.019473
9.26083 8.53135 12.56191 -0.002460 0.002786 0.001407
10.26618 8.46955 0.06157 0.007343 0.009308 -0.008647
11.26355 9.43447 0.08353 -0.009628 -0.001176 -0.009357
11.23529 10.48486 12.64121 0.007777 0.007724 -0.001586
10.20017 10.58975 11.71299 0.008284 -0.002787 0.003208
9.21309 9.61118 11.66576 0.019307 0.010061 -0.002353
12.58931 11.92108 0.42192 0.007373 -0.005861 0.003735
0.45749 12.04895 0.80021 -0.003217 -0.002406 -0.020103
0.77400 12.44102 2.10626 0.012487 -0.000475 -0.008785
13.21266 12.73854 2.99664 0.000316 -0.002256 0.003680
11.87879 12.71397 2.56633 0.017386 -0.002567 -0.010952
11.56193 12.29096 1.29208 0.010798 0.004551 0.002233
12.55800 12.25469 5.28795 0.001903 0.011528 0.005320
12.61100 12.96736 6.56892 -0.000450 -0.002453 0.001239
0.19679 0.48096 6.50641 0.011945 0.008940 0.017344
0.68121 0.53517 5.08291 -0.019539 -0.023483 0.007316
0.61937 1.16609 7.64266 -0.010823 -0.007036 0.010102
13.32027 0.96192 8.79181 0.007574 -0.014760 -0.014497
12.15348 0.20237 8.76304 -0.004678 0.008118 -0.003113
11.78586 12.82622 7.67272 0.009130 0.008142 0.000415
11.45404 0.31066 10.05440 -0.004056 -0.001645 0.004987
0.04799 1.48657 10.20795 -0.004620 0.025344 0.001989
11.92353 1.46401 12.21840 -0.001767 -0.001528 -0.009120
10.57429 1.47515 12.61678 0.009185 0.002510 0.005120
10.21138 1.91826 0.41615 -0.005034 -0.003020 0.005867
11.18492 2.38197 1.30230 -0.006178 0.002881 -0.002756
12.52941 2.34978 0.92720 0.002040 -0.001851 0.002631
12.90072 1.88151 13.14125 -0.010237 0.002422 0.008765
9.79100 3.36772 3.06236 -0.006445 0.007851 0.005925
8.84181 4.00751 2.25848 -0.009026 0.002608 -0.008081
7.77098 4.68320 2.84867 0.008938 -0.001582 -0.009385
7.64057 4.72381 4.23438 0.005006 -0.007840 0.003878
8.58639 4.06955 5.03651 0.007830 -0.000238 -0.009126
9.65143 3.39073 4.45806 0.005264 -0.005696 0.009473
5.40462 5.34377 5.39577 -0.006498 -0.021164 -0.008206
5.13006 6.48154 6.34490 -0.004615 0.019663 0.012411
6.23992 7.33529 6.33950 -0.007987 0.004824 0.008758
7.18204 6.85084 5.30987 0.009236 0.004393 -0.006790
6.38969 8.40948 7.21304 -0.006501 0.006675 0.007469
5.32191 8.61134 8.07559 -0.007848 -0.011822 -0.009398
4.16714 7.82728 8.03150 -0.003653 -0.004360 -0.008410
4.03847 6.73041 7.17656 -0.014025 0.001389 0.007562
3.16580 8.44507 8.94581 0.006878 -0.006188 -0.007989
5.12347 9.70653 9.05411 0.013291 -0.002585 -0.013424
3.06250 10.73160 10.02408 0.002006 -0.009777 -0.004180
1.69994 10.88448 9.74670 0.002354 -0.005075 -0.002891
1.02868 12.05072 10.10083 0.001339 -0.016133 -0.002622
1.73235 13.12751 10.64567 -0.003534 -0.000645 -0.002378
3.06196 12.93515 11.03252 0.009415 -0.011750 0.005541
3.72138 11.73931 10.74956 -0.005782 0.008996 0.005944
1.49865 3.63456 10.05729 -0.000784 0.003325 0.001365
0.09763 3.06000 10.21522 0.007762 -0.009895 -0.009202
12.57229 3.57869 9.22687 -0.004239 -0.008765 0.011769
12.96954 4.27897 8.14020 0.011036 -0.010896 0.013768
0.90659 4.50636 7.86120 0.015098 -0.005139 0.003412
1.86419 4.16953 8.75548 -0.017385 -0.004006 -0.016014
11.07772 5.82848 7.92613 -0.008197 0.012304 -0.008268
10.87379 6.95509 7.01269 0.006741 -0.012325 -0.012741
11.51940 6.66912 5.80027 -0.019736 0.007821 0.012246
12.30498 5.42464 5.98667 -0.004316 0.007479 -0.005171
11.39430 7.49393 4.68608 0.008893 0.000180 -0.042177
10.63559 8.63925 4.90098 -0.012467 0.006806 0.020173
10.11344 8.97249 6.15328 -0.000570 0.005240 -0.029309
10.19095 8.13710 7.25447 -0.020134 0.019170 0.027312
9.33411 10.21834 6.02733 0.008023 -0.019399 0.006358
10.10091 9.62033 3.92168 0.001001 -0.003180 0.002966
8.61348 11.64478 4.14470 0.007119 0.016356 0.013403
7.81813 11.52901 3.00093 0.008302 -0.007518 0.006208
7.02270 12.59805 2.58965 0.013903 0.003730 0.027643
7.02654 0.38052 3.33811 -0.006688 0.006464 -0.004927
7.86452 0.50889 4.45061 -0.001640 -0.003871 0.002940
8.66062 12.85434 4.84992 -0.007989 0.003263 -0.006545
5.57858 1.73157 1.94167 -0.010038 0.001886 0.004918
4.38736 2.45432 2.04604 0.005335 0.005698 -0.007913
3.74543 2.86093 0.87930 0.004602 -0.001064 0.003026
4.27247 2.53892 13.09531 -0.015799 0.004463 0.001012
5.45915 1.81009 13.01592 -0.026187 0.016677 0.011013
6.13198 1.41338 0.69970 0.008297 0.001433 -0.011800
12.05674 6.84795 10.95446 -0.004425 -0.007775 -0.000068
3.40193 8.44346 1.83191 -0.001072 0.003723 0.009037
6.19092 2.13907 8.82794 0.009874 -0.004936 0.005093
8.39594 7.41460 12.38009 -0.003904 0.006758 -0.010894
13.39225 12.95068 4.39479 0.004668 0.001275 0.007451
12.27968 1.04795 10.90261 0.025448 -0.001086 -0.009885
6.71464 5.60005 4.88773 -0.030908 -0.006308 0.001333
3.76707 9.60914 9.48989 0.005500 0.000649 0.001371
12.04496 4.99272 7.33089 0.009957 0.003469 -0.011113
9.30990 10.52988 4.66486 0.001137 -0.015811 0.001924
3.78095 11.02975 6.72049 -0.003482 -0.009126 -0.011092
12.16207 4.83702 12.12415 -0.004967 0.000118 -0.004983
12.53687 8.94472 10.06803 -0.002366 -0.008098 -0.000742
3.09087 6.19588 2.44248 0.002676 0.008162 -0.002655
3.32779 10.44617 0.60327 0.001590 -0.021242 0.000379
12.26578 11.42839 12.63488 0.002468 -0.002294 0.001817
7.75290 1.02598 10.18545 -0.005663 0.004159 0.004257
4.80224 3.81680 7.97463 -0.000095 0.002906 -0.007220
9.75822 5.71400 13.28766 0.008171 0.001420 0.016209
6.48809 8.39909 11.40977 -0.002518 0.002796 0.009780
10.93944 2.75604 2.61521 0.012029 -0.005081 0.000656
11.94651 11.22281 5.04529 0.004052 -0.000999 -0.000910
1.51306 1.26928 4.58289 0.022703 0.014974 -0.012954
10.33979 13.25798 10.29798 0.007314 0.006977 -0.003127
2.26372 3.71254 11.02533 -0.007396 -0.003358 -0.005936
1.22994 1.00993 10.85162 -0.002875 -0.006754 -0.006070
4.70641 4.39363 5.10791 0.012828 0.017324 -0.001830
8.17814 7.41001 4.87174 -0.004476 0.003496 0.001708
2.02734 8.04177 9.15516 0.005448 0.008182 0.006366
5.93354 10.54992 9.39194 -0.009742 -0.011601 0.001797
6.19841 1.45116 3.14550 0.001978 -0.000865 0.001195
10.52513 5.62183 9.00513 -0.004562 0.005900 0.007662
13.05860 4.86368 5.21064 -0.003215 -0.005768 -0.002189
8.77577 10.83536 6.93143 0.001731 0.000424 0.004925
10.24234 9.63796 2.71380 -0.001631 0.004437 0.006509
1.35272 9.87155 11.91736 0.000847 0.014301 -0.009216
1.03546 5.22768 0.47091 -0.004655 -0.018058 0.010792
5.23165 10.31340 2.41291 -0.005048 -0.005105 0.009101
5.38653 11.56675 4.55212 -0.004341 -0.001722 0.002693
2.20892 9.15662 6.18399 -0.000477 0.000240 -0.009213
2.06431 7.89094 4.04571 -0.001641 -0.000293 -0.001180
6.49043 11.49338 6.69390 0.014793 -0.010746 -0.000081
7.52172 0.07968 7.70542 -0.020329 -0.002236 -0.005582
3.61561 1.72341 8.50370 -0.002905 -0.001074 -0.004289
2.57956 13.08067 7.49741 -0.004611 0.000914 0.008507
5.37418 6.17766 9.69241 0.007618 -0.002153 0.003869
8.93545 3.27549 11.86186 -0.013616 0.010707 0.003363
10.28314 7.66251 0.78518 0.003977 -0.001148 0.013762
12.04079 9.38821 0.84434 0.003893 0.004098 0.007568
10.16222 11.43545 11.02988 -0.003083 0.002323 -0.009602
8.41169 9.70078 10.93305 0.005754 -0.008364 0.007669
1.25463 11.79131 0.10301 0.005503 0.002408 0.007742
1.81557 12.47117 2.42726 0.003965 0.003110 0.003092
11.08057 13.00215 3.24925 -0.005226 0.005449 0.004494
10.52297 12.22059 0.97408 -0.000536 0.001548 -0.003845
1.48603 1.82421 7.61318 0.007753 0.002091 -0.001055
10.92100 12.16103 7.70230 -0.001154 0.003738 0.002348
9.80845 1.10239 11.93926 -0.006609 -0.001492 0.001573
9.16383 1.87874 0.71253 -0.001641 -0.003494 0.005498
13.28806 2.66699 1.64442 0.002506 -0.001948 0.000843
0.48760 1.84289 12.88569 0.000758 -0.001576 -0.003029
8.97549 4.04661 1.18083 -0.004365 -0.002578 0.003928
7.05201 5.21621 2.22495 -0.002732 -0.000476 -0.006535
8.49389 4.11767 6.12421 0.000342 0.002328 -0.009264
10.40366 2.89012 5.06991 -0.005706 0.003104 -0.000621
7.26355 9.06086 7.22410 -0.004169 -0.006221 -0.002385
3.14213 6.11430 7.15556 0.005557 0.004721 -0.001806
1.12918 10.08379 9.28348 -0.003356 0.003939 0.007174
13.43041 12.07455 9.93965 -0.004109 -0.002817 -0.002298
3.58656 0.33740 11.54663 0.010095 -0.006174 0.005731
4.76150 11.62132 11.04182 -0.014737 -0.007669 -0.001910
13.23960 3.35919 11.22562 -0.000874 -0.007237 0.001017
11.51616 3.40867 9.43048 -0.000068 0.000803 0.002816
1.17800 4.97970 6.91741 -0.000286 -0.003375 -0.007302
2.91622 4.38469 8.57480 0.006458 0.004111 -0.005748
11.82694 7.24399 3.71624 -0.007353 0.001520 0.013954
9.73885 8.38300 8.21640 0.009785 -0.010678 -0.016007
7.79825 10.58909 2.45021 -0.004258 -0.001929 -0.004808
6.36745 12.48285 1.72824 -0.008607 -0.001183 -0.008481
7.84544 1.44551 5.00297 0.006369 0.007848 0.009606
9.29156 12.94834 5.73193 -0.007710 -0.001319 -0.013662
4.00018 2.70148 3.03576 -0.001981 0.008305 -0.009840
2.82504 3.44201 0.95579 0.002110 -0.001108 -0.007559
5.87791 1.53164 12.04900 0.001186 -0.005526 -0.006116
7.07039 0.86578 0.62437 -0.000026 0.002725 0.001112
11.27450 6.59459 10.34249 -0.002720 0.002714 0.000228
3.75185 2.86063 12.19522 0.004873 -0.005073 0.005938
-----------------------------------------------------------------------------------
total drift: -0.015943 -0.025770 0.031113
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4181017030 eV
energy without entropy= -1428.4659907637 energy(sigma->0) = -1428.43406472
d Force = 0.8550002E-04[-0.424E-04, 0.213E-03] d Energy = 0.9869914E-04-0.132E-04
d Force = 0.2689418E+01[ 0.269E+01, 0.269E+01] d Ewald = 0.2689418E+01-0.480E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2290216E-03 (-0.1223224E-01)
number of electron 692.0000023 magnetization
augmentation part 29.5185166 magnetization
free energy = -0.142841833079E+04 energy without entropy= -0.142846622883E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.2061413E-03 (-0.2587529E-03)
number of electron 692.0000023 magnetization
augmentation part 29.5185348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9451
0.9451
free energy = -0.142841853693E+04 energy without entropy= -0.142846646901E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.1339305E-04 (-0.6061357E-05)
number of electron 692.0000023 magnetization
augmentation part 29.5185164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
0.9745 2.0315
free energy = -0.142841852353E+04 energy without entropy= -0.142846643794E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.5207694E-06 (-0.3617634E-05)
number of electron 692.0000023 magnetization
augmentation part 29.5185164 magnetization
free energy = -0.142841852405E+04 energy without entropy= -0.142846641706E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1049 2 -55.1905 3 -55.2110 4 -57.1295 5 -55.0509
6 -55.2573 7 -55.2719 8 -55.1565 9 -57.1946 10 -57.2177
11 -55.3098 12 -54.3938 13 -54.2755 14 -55.8233 15 -54.3291
16 -54.4439 17 -55.6333 18 -54.2159 19 -54.3150 20 -55.3557
21 -54.3705 22 -54.2072 23 -57.3758 24 -55.4879 25 -55.4845
26 -57.4235 27 -55.3878 28 -55.4946 29 -55.4599 30 -55.3078
31 -57.3570 32 -57.4017 33 -55.2711 34 -54.0738 35 -54.0295
36 -55.3861 37 -53.8347 38 -54.1020 39 -55.5307 40 -54.0979
41 -54.2659 42 -55.2140 43 -54.2275 44 -54.0855 45 -57.2674
46 -55.2931 47 -55.3724 48 -57.2598 49 -55.2401 50 -55.4478
51 -55.2145 52 -55.1609 53 -56.9038 54 -57.4564 55 -55.3303
56 -54.1617 57 -54.2516 58 -55.6570 59 -54.1354 60 -54.2304
61 -55.9387 62 -54.3412 63 -54.5194 64 -55.3615 65 -54.6297
66 -54.4722 67 -57.1757 68 -55.3480 69 -55.3525 70 -57.2421
71 -55.1938 72 -55.2965 73 -55.3395 74 -55.2716 75 -57.2851
76 -57.1324 77 -55.2686 78 -54.1314 79 -54.1842 80 -55.7084
81 -54.0944 82 -54.1509 83 -56.4086 84 -54.9779 85 -54.9731
86 -55.9923 87 -55.1435 88 -54.5802 89 -57.8287 90 -55.5577
91 -55.5626 92 -57.6740 93 -55.3692 94 -55.3975 95 -55.3797
96 -55.3615 97 -57.3057 98 -57.2495 99 -55.4014 100 -54.5001
101 -54.3866 102 -55.8138 103 -54.2651 104 -54.4780 105 -55.4131
106 -53.7423 107 -53.8079 108 -53.6084 109 -53.9387 110 -54.0041
111 -70.2316 112 -70.5655 113 -70.8643 114 -70.8220 115 -70.6472
116 -70.5287 117 -70.5554 118 -70.6553 119 -71.1424 120 -70.7572
121 -77.2246 122 -75.8014 123 -75.7745 124 -75.8995 125 -75.9584
126 -76.8156 127 -76.0515 128 -76.1467 129 -76.1046 130 -76.1089
131 -77.2648 132 -76.0506 133 -75.8969 134 -75.4889 135 -75.7149
136 -77.1653 137 -75.8075 138 -75.9796 139 -75.9734 140 -75.8422
141 -77.0837 142 -76.6563 143 -76.4006 144 -76.0232 145 -75.9419
146 -37.9174 147 -38.0697 148 -37.5800 149 -37.5901 150 -37.7128
151 -37.7238 152 -37.4507 153 -37.4623 154 -37.7133 155 -37.6153
156 -38.3641 157 -38.1673 158 -37.2386 159 -37.3734 160 -36.9171
161 -37.2385 162 -37.2927 163 -37.3808 164 -37.5385 165 -37.3977
166 -38.2455 167 -38.0779 168 -37.2084 169 -37.6788 170 -37.3702
171 -37.3970 172 -37.5787 173 -37.6856 174 -37.9963 175 -37.8276
176 -38.1337 177 -38.2216 178 -37.2329 179 -37.6419 180 -37.3336
181 -37.1602 182 -37.8291 183 -38.0654 184 -38.1474 185 -37.7079
186 -38.2855 187 -38.3228 188 -37.6621 189 -37.7059 190 -37.5559
191 -37.7717 192 -36.8347 193 -36.9996 194 -37.2981 195 -37.5358
196 -39.8138 197 -36.7711
E-fermi : -0.3404 XC(G=0): -7.3932 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9507 2.00000
2 -22.6635 2.00000
3 -22.6371 2.00000
4 -22.5929 2.00000
5 -22.5855 2.00000
6 -22.5350 2.00000
7 -22.5233 2.00000
8 -22.4949 2.00000
9 -22.4208 2.00000
10 -22.4005 2.00000
11 -22.3587 2.00000
12 -22.3484 2.00000
13 -22.3099 2.00000
14 -22.2434 2.00000
15 -22.1820 2.00000
16 -22.0569 2.00000
17 -22.0438 2.00000
18 -21.9333 2.00000
19 -21.8873 2.00000
20 -21.8467 2.00000
21 -21.8380 2.00000
22 -21.8145 2.00000
23 -21.7582 2.00000
24 -21.6985 2.00000
25 -21.4504 2.00000
26 -20.2464 2.00000
27 -19.9160 2.00000
28 -19.8500 2.00000
29 -19.8388 2.00000
30 -19.7348 2.00000
31 -19.6972 2.00000
32 -19.6818 2.00000
33 -19.6631 2.00000
34 -19.6182 2.00000
35 -19.3390 2.00000
36 -18.1251 2.00000
37 -18.0585 2.00000
38 -17.9300 2.00000
39 -17.8934 2.00000
40 -17.7053 2.00000
41 -17.2440 2.00000
42 -17.0916 2.00000
43 -17.0746 2.00000
44 -16.9326 2.00000
45 -16.8593 2.00000
46 -16.8030 2.00000
47 -16.7255 2.00000
48 -16.6463 2.00000
49 -16.5474 2.00000
50 -16.3566 2.00000
51 -15.9788 2.00000
52 -15.9096 2.00000
53 -15.8190 2.00000
54 -15.7080 2.00000
55 -15.5751 2.00000
56 -15.3200 2.00000
57 -15.2356 2.00000
58 -15.2083 2.00000
59 -15.0303 2.00000
60 -14.9635 2.00000
61 -14.9468 2.00000
62 -14.7380 2.00000
63 -14.7061 2.00000
64 -14.6771 2.00000
65 -14.3795 2.00000
66 -14.2957 2.00000
67 -14.2507 2.00000
68 -14.1836 2.00000
69 -14.1522 2.00000
70 -14.1315 2.00000
71 -14.0433 2.00000
72 -13.9879 2.00000
73 -13.9426 2.00000
74 -13.9322 2.00000
75 -13.8817 2.00000
76 -13.8224 2.00000
77 -13.6635 2.00000
78 -13.5971 2.00000
79 -13.4426 2.00000
80 -13.3334 2.00000
81 -12.9972 2.00000
82 -12.8722 2.00000
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84 -12.7476 2.00000
85 -12.6128 2.00000
86 -12.5243 2.00000
87 -12.5126 2.00000
88 -12.4548 2.00000
89 -12.3986 2.00000
90 -12.2388 2.00000
91 -12.1305 2.00000
92 -11.9623 2.00000
93 -11.9306 2.00000
94 -11.6969 2.00000
95 -11.6691 2.00000
96 -11.5735 2.00000
97 -11.4201 2.00000
98 -11.4024 2.00000
99 -11.2756 2.00000
100 -11.1712 2.00000
101 -11.1297 2.00000
102 -11.0238 2.00000
103 -10.9987 2.00000
104 -10.9558 2.00000
105 -10.9329 2.00000
106 -10.8548 2.00000
107 -10.7924 2.00000
108 -10.6440 2.00000
109 -10.6088 2.00000
110 -10.5214 2.00000
111 -10.4997 2.00000
112 -10.4822 2.00000
113 -10.3715 2.00000
114 -10.3296 2.00000
115 -10.2877 2.00000
116 -10.2279 2.00000
117 -10.2193 2.00000
118 -10.1574 2.00000
119 -10.1363 2.00000
120 -10.0585 2.00000
121 -10.0072 2.00000
122 -9.9574 2.00000
123 -9.8718 2.00000
124 -9.7511 2.00000
125 -9.6635 2.00000
126 -9.5245 2.00000
127 -9.4219 2.00000
128 -9.3715 2.00000
129 -9.2774 2.00000
130 -9.1698 2.00000
131 -9.1322 2.00000
132 -9.0717 2.00000
133 -9.0523 2.00000
134 -8.9981 2.00000
135 -8.9051 2.00000
136 -8.8138 2.00000
137 -8.7721 2.00000
138 -8.7552 2.00000
139 -8.7376 2.00000
140 -8.6601 2.00000
141 -8.6495 2.00000
142 -8.4193 2.00000
143 -8.3554 2.00000
144 -8.2994 2.00000
145 -8.2348 2.00000
146 -8.0974 2.00000
147 -8.0601 2.00000
148 -8.0352 2.00000
149 -7.9741 2.00000
150 -7.8634 2.00000
151 -7.8210 2.00000
152 -7.8045 2.00000
153 -7.7545 2.00000
154 -7.7436 2.00000
155 -7.6714 2.00000
156 -7.6275 2.00000
157 -7.5832 2.00000
158 -7.5275 2.00000
159 -7.4838 2.00000
160 -7.3802 2.00000
161 -7.3454 2.00000
162 -7.3001 2.00000
163 -7.2562 2.00000
164 -7.1702 2.00000
165 -7.1499 2.00000
166 -7.1117 2.00000
167 -7.0953 2.00000
168 -7.0753 2.00000
169 -7.0695 2.00000
170 -7.0561 2.00000
171 -7.0046 2.00000
172 -6.9834 2.00000
173 -6.9715 2.00000
174 -6.9585 2.00000
175 -6.9182 2.00000
176 -6.8871 2.00000
177 -6.8668 2.00000
178 -6.8448 2.00000
179 -6.8087 2.00000
180 -6.7774 2.00000
181 -6.7668 2.00000
182 -6.7505 2.00000
183 -6.6997 2.00000
184 -6.6927 2.00000
185 -6.6419 2.00000
186 -6.6382 2.00000
187 -6.6134 2.00000
188 -6.5918 2.00000
189 -6.5421 2.00000
190 -6.5277 2.00000
191 -6.4742 2.00000
192 -6.4312 2.00000
193 -6.4121 2.00000
194 -6.3918 2.00000
195 -6.3523 2.00000
196 -6.3326 2.00000
197 -6.3286 2.00000
198 -6.3107 2.00000
199 -6.2902 2.00000
200 -6.2437 2.00000
201 -6.2256 2.00000
202 -6.1817 2.00000
203 -6.1480 2.00000
204 -6.1335 2.00000
205 -6.1023 2.00000
206 -6.0753 2.00000
207 -6.0659 2.00000
208 -6.0528 2.00000
209 -6.0043 2.00000
210 -5.9846 2.00000
211 -5.9599 2.00000
212 -5.9488 2.00000
213 -5.9041 2.00000
214 -5.8975 2.00000
215 -5.8688 2.00000
216 -5.8638 2.00000
217 -5.8452 2.00000
218 -5.8196 2.00000
219 -5.8089 2.00000
220 -5.7773 2.00000
221 -5.7527 2.00000
222 -5.7252 2.00000
223 -5.7073 2.00000
224 -5.6632 2.00000
225 -5.6432 2.00000
226 -5.6341 2.00000
227 -5.5911 2.00000
228 -5.5703 2.00000
229 -5.5275 2.00000
230 -5.5030 2.00000
231 -5.4849 2.00000
232 -5.4697 2.00000
233 -5.4665 2.00000
234 -5.4150 2.00000
235 -5.4066 2.00000
236 -5.3508 2.00000
237 -5.3283 2.00000
238 -5.3066 2.00000
239 -5.2792 2.00000
240 -5.2582 2.00000
241 -5.2347 2.00000
242 -5.2054 2.00000
243 -5.1878 2.00000
244 -5.1577 2.00000
245 -5.1349 2.00000
246 -5.1242 2.00000
247 -5.0682 2.00000
248 -5.0535 2.00000
249 -5.0440 2.00000
250 -5.0265 2.00000
251 -5.0067 2.00000
252 -4.9602 2.00000
253 -4.9264 2.00000
254 -4.9159 2.00000
255 -4.8860 2.00000
256 -4.8650 2.00000
257 -4.8010 2.00000
258 -4.7903 2.00000
259 -4.7687 2.00000
260 -4.7358 2.00000
261 -4.7216 2.00000
262 -4.6805 2.00000
263 -4.6458 2.00000
264 -4.5978 2.00000
265 -4.5805 2.00000
266 -4.5145 2.00000
267 -4.4388 2.00000
268 -4.3498 2.00000
269 -4.2946 2.00000
270 -4.2696 2.00000
271 -4.2468 2.00000
272 -4.1015 2.00000
273 -4.0983 2.00000
274 -4.0646 2.00000
275 -4.0354 2.00000
276 -3.9485 2.00000
277 -3.9444 2.00000
278 -3.8210 2.00000
279 -3.7643 2.00000
280 -3.6577 2.00000
281 -3.5595 2.00000
282 -3.5192 2.00000
283 -3.4112 2.00000
284 -3.3974 2.00000
285 -3.3735 2.00000
286 -3.3566 2.00000
287 -3.2229 2.00000
288 -3.0902 2.00000
289 -3.0146 2.00000
290 -2.9401 2.00000
291 -2.8884 2.00000
292 -2.8577 2.00000
293 -2.8266 2.00000
294 -2.8221 2.00000
295 -2.8013 2.00000
296 -2.7656 2.00000
297 -2.7353 2.00000
298 -2.7051 2.00000
299 -2.6950 2.00000
300 -2.6336 2.00000
301 -2.5887 2.00000
302 -2.5788 2.00000
303 -2.5509 2.00000
304 -2.5137 2.00000
305 -2.4647 2.00000
306 -2.4452 2.00000
307 -2.4246 2.00000
308 -2.3437 2.00000
309 -2.3282 2.00000
310 -2.3263 2.00000
311 -2.3055 2.00000
312 -2.2735 2.00000
313 -2.2538 2.00000
314 -2.2384 2.00000
315 -2.1884 2.00000
316 -2.1704 2.00000
317 -2.1390 2.00000
318 -2.0300 2.00000
319 -1.9408 2.00000
320 -1.8913 2.00000
321 -1.8524 2.00000
322 -1.8176 2.00000
323 -1.8030 2.00000
324 -1.7687 2.00000
325 -1.7572 2.00000
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327 -1.7279 2.00000
328 -1.6978 2.00000
329 -1.6419 2.00000
330 -1.5992 2.00000
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335 -1.4467 2.00000
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337 -1.4016 2.00000
338 -1.3612 2.00000
339 -1.3409 2.00000
340 -1.2692 2.00000
341 -1.1571 2.00000
342 -0.8475 2.00197
343 -0.6746 2.03967
344 -0.5944 2.07032
345 -0.4991 1.97664
346 -0.4780 1.91139
347 0.5324 -0.00000
348 0.6336 -0.00000
349 0.8302 -0.00000
350 0.8894 -0.00000
351 1.0706 -0.00000
352 1.1995 -0.00000
353 1.6520 -0.00000
354 1.6747 -0.00000
355 1.8236 -0.00000
356 1.8462 -0.00000
357 1.8949 -0.00000
358 1.9592 -0.00000
359 1.9759 -0.00000
360 2.1585 -0.00000
361 2.2214 -0.00000
362 2.7296 -0.00000
363 2.9669 -0.00000
364 3.0678 -0.00000
365 3.0793 -0.00000
366 3.1261 -0.00000
367 3.2198 -0.00000
368 3.2454 -0.00000
369 3.2762 -0.00000
370 3.3604 -0.00000
371 3.3711 -0.00000
372 3.4130 -0.00000
373 3.4397 -0.00000
374 3.5320 -0.00000
375 3.6026 -0.00000
376 3.6049 -0.00000
377 3.6422 -0.00000
378 3.6670 -0.00000
379 3.7467 -0.00000
380 3.8378 -0.00000
381 3.8738 -0.00000
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383 4.1243 -0.00000
384 4.2303 -0.00000
385 4.4539 -0.00000
386 4.6193 -0.00000
387 4.6492 -0.00000
388 4.6798 -0.00000
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392 4.8115 -0.00000
393 4.8520 -0.00000
394 4.8795 -0.00000
395 4.9270 -0.00000
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403 5.1629 0.00000
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429 6.6628 0.00000
430 6.7415 0.00000
431 6.7746 0.00000
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434 6.8547 0.00000
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440 7.0596 0.00000
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443 7.1478 0.00000
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445 7.2109 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.123 -4.356 -0.450 -0.025 -0.315 -0.105 -0.002 -0.070
-4.356 2.231 0.284 0.048 0.242 0.067 0.002 0.046
-0.450 0.284 1.881 -0.203 0.250 0.203 -0.040 0.035
-0.025 0.048 -0.203 1.399 0.206 -0.040 0.119 0.027
-0.315 0.242 0.250 0.206 1.532 0.035 0.027 0.131
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-0.002 0.002 -0.040 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3838.42972 -13.55735 -2989.68533 -191.83500 2248.22074 1106.97115
Hartree 5964.64418 9594.55224 6500.59293 -319.80919 1145.95756 198.94231
E(xc) -2772.93287 -2775.04996 -2772.57050 1.02819 5.77552 4.86886
Local -10763.76235-18314.85929-12206.52680 539.34363 -3323.05160 -1226.57916
n-local -1260.38309 -1259.17731 -1258.39608 -8.08679 -0.11039 -5.13035
augment 137.00828 139.29560 140.78470 -0.39820 2.29795 0.24086
Kinetic 11610.82882 11711.11339 11664.44822 -19.06600 -80.17192 -75.00569
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2091995 -12.8651366 -16.5353153 1.1766359 -1.0821480 4.3079880
in kB -11.9951054 -8.4747641 -10.8924531 0.7750957 -0.7128528 2.8378387
external PRESSURE = -10.4541075 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.839E+01 0.538E+01 0.603E+02 -.176E-12 -.150E-11 -.124E-11 -.840E+01 -.539E+01 -.603E+02 -.977E-02 -.240E-01 0.449E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59193 5.95581 11.87412 0.002706 0.005988 -0.000129
0.29146 6.64955 12.46873 -0.001311 0.000262 -0.001273
0.38326 7.92290 11.88851 -0.004609 -0.001754 -0.003224
12.77492 8.04013 10.85616 0.001655 -0.007724 0.011327
1.30992 8.86382 12.32337 -0.008044 -0.028393 0.003009
2.12381 8.44450 13.36892 0.001674 -0.000234 0.004991
2.04642 7.16095 0.45834 -0.002523 -0.000607 0.000519
1.13324 6.21228 0.01531 -0.004470 0.014275 -0.007753
2.89659 7.12603 1.67504 0.009250 0.019533 0.002190
3.02057 9.27185 0.73983 0.003396 -0.009445 0.011263
3.65941 9.01860 3.10709 -0.019354 -0.030675 -0.037658
4.59398 10.04130 3.25149 -0.002531 -0.006499 0.006041
4.67624 10.74779 4.45210 0.016588 0.012890 -0.007186
3.81923 10.40926 5.49696 0.000114 0.011844 0.016788
2.88753 9.37376 5.35872 -0.016039 -0.007463 0.010439
2.80675 8.67869 4.16685 0.006563 -0.001461 -0.007509
4.46333 12.20183 7.01789 0.009109 0.006322 -0.002979
5.85177 12.30033 7.04358 -0.009016 0.007678 0.008512
6.43770 0.02392 7.61636 -0.003408 -0.001578 -0.001845
5.62805 1.03097 8.14278 -0.009895 0.009280 0.006970
4.23486 0.94003 8.07287 0.006622 -0.001613 -0.001278
3.65680 13.22347 7.50454 0.008511 0.011536 0.010483
7.17937 2.04545 9.84174 0.010658 0.004061 0.013981
7.29986 3.41276 10.41595 -0.010605 0.019598 0.003038
6.34181 4.22974 9.80678 0.010861 0.006231 0.009918
5.65839 3.43855 8.76270 0.006104 0.004426 0.005264
6.13426 5.55777 10.16530 -0.005048 0.005649 -0.004940
7.00338 6.03594 11.13738 0.006884 -0.014315 -0.001304
7.98232 5.22735 11.72122 -0.009840 -0.005132 -0.010363
8.15577 3.88492 11.40417 0.011519 0.005714 0.014883
8.83573 6.07760 12.57681 -0.015692 0.002164 -0.013282
7.19649 7.42708 11.62534 -0.001429 -0.010594 -0.017922
9.26108 8.53175 12.56196 -0.001670 0.005051 0.002609
10.26640 8.47012 0.06176 0.007003 0.005943 -0.006436
11.26399 9.43487 0.08344 -0.007211 -0.001694 -0.005182
11.23584 10.48516 12.64099 0.007112 0.006793 -0.003896
10.20078 10.58992 11.71260 0.009555 -0.001927 0.003986
9.21351 9.61150 11.66560 0.017997 0.008682 -0.003130
12.58988 11.92122 0.42182 0.006717 -0.004584 0.002377
0.45800 12.04917 0.80012 -0.001283 -0.001511 -0.012262
0.77457 12.44111 2.10631 0.005771 -0.000059 -0.011164
13.21310 12.73871 2.99660 0.005219 -0.003451 0.004376
11.87929 12.71411 2.56626 0.012449 -0.000653 -0.008197
11.56257 12.29126 1.29197 0.005946 0.002755 0.000148
12.55826 12.25474 5.28799 0.003920 0.014712 0.005620
12.61138 12.96743 6.56901 -0.000978 -0.002745 -0.001020
0.19729 0.48102 6.50655 0.005860 0.003297 0.014362
0.68149 0.53507 5.08303 -0.006072 -0.013452 0.002072
0.61973 1.16599 7.64293 -0.001851 -0.003737 0.002228
13.32058 0.96177 8.79179 0.003429 -0.009686 -0.006185
12.15346 0.20273 8.76287 -0.005165 0.005230 0.000376
11.78597 12.82644 7.67264 0.007589 0.007906 0.001256
11.45376 0.31113 10.05423 0.005096 0.001926 0.000740
0.04813 1.48674 10.20795 -0.002541 0.015596 0.003181
11.92342 1.46399 12.21832 0.000092 -0.000154 -0.006145
10.57418 1.47493 12.61686 0.010174 0.002798 0.005975
10.21133 1.91801 0.41633 -0.003636 -0.002432 0.003948
11.18493 2.38188 1.30239 -0.003766 0.001406 -0.005626
12.52949 2.34958 0.92724 -0.000529 -0.001600 0.001092
12.90070 1.88139 13.14123 -0.011022 0.001797 0.008137
9.79106 3.36781 3.06224 -0.006145 0.006541 0.007779
8.84179 4.00741 2.25829 -0.005705 0.001219 -0.008142
7.77094 4.68306 2.84829 0.007188 -0.000818 -0.004945
7.64061 4.72371 4.23409 0.001038 -0.005217 0.002199
8.58638 4.06955 5.03629 0.006856 0.000284 -0.008245
9.65148 3.39080 4.45795 0.004553 -0.004181 0.007798
5.40451 5.34362 5.39540 -0.004531 -0.009706 -0.002852
5.12984 6.48164 6.34467 -0.006664 0.011643 0.009164
6.23973 7.33525 6.33922 -0.009371 0.005981 0.010287
7.18187 6.85078 5.30945 0.009208 0.005629 -0.004584
6.38937 8.40936 7.21300 -0.004222 0.001434 0.002648
5.32157 8.61074 8.07557 -0.006680 -0.005224 -0.007178
4.16664 7.82690 8.03153 -0.000962 -0.007464 -0.011674
4.03807 6.73017 7.17636 -0.013926 0.002303 0.006781
3.16561 8.44462 8.94608 0.003809 -0.004839 -0.005936
5.12323 9.70594 9.05407 0.012635 -0.002449 -0.011828
3.06252 10.73118 10.02447 0.000542 -0.007337 -0.005122
1.69988 10.88429 9.74691 0.007195 -0.007529 -0.003038
1.02856 12.05054 10.10102 0.000153 -0.018170 -0.003916
1.73230 13.12723 10.64591 -0.001195 0.000089 -0.001877
3.06202 12.93482 11.03279 0.003236 -0.008174 0.005675
3.72140 11.73904 10.74996 -0.003866 0.004179 0.004382
1.49907 3.63475 10.05712 -0.006857 0.000214 0.001748
0.09811 3.05988 10.21535 0.004140 -0.004307 -0.008220
12.57248 3.57862 9.22717 -0.000301 -0.008644 0.011064
12.96972 4.27855 8.14024 0.004960 -0.008378 0.012538
0.90670 4.50589 7.86099 0.009205 -0.001501 -0.003602
1.86430 4.16948 8.75517 -0.008986 -0.005091 -0.010755
11.07773 5.82797 7.92600 -0.011843 0.015666 -0.002996
10.87382 6.95472 7.01258 -0.002332 -0.000422 -0.009957
11.51922 6.66889 5.80012 -0.013878 0.005637 0.002892
12.30488 5.42421 5.98642 -0.008974 0.012231 -0.002336
11.39426 7.49372 4.68565 0.000710 0.002423 -0.023987
10.63548 8.63915 4.90083 -0.004123 -0.001873 0.014152
10.11352 8.97241 6.15300 -0.001969 -0.002809 -0.011256
10.19083 8.13702 7.25448 -0.008372 0.007955 0.012657
9.33438 10.21816 6.02723 -0.000742 -0.008706 0.014271
10.10098 9.62035 3.92174 -0.002314 0.000859 0.001158
8.61358 11.64521 4.14497 0.003593 0.009715 0.005172
7.81798 11.52938 3.00113 0.008536 -0.004883 0.008543
7.02243 12.59842 2.58979 0.009418 0.006990 0.023457
7.02622 0.38116 3.33803 -0.000102 0.000884 0.001810
7.86436 0.50943 4.45065 -0.004565 -0.002675 -0.000224
8.66057 12.85486 4.84996 -0.007897 0.006741 -0.001982
5.57828 1.73218 1.94157 -0.005020 -0.000172 0.005517
4.38718 2.45498 2.04584 0.001232 0.006665 -0.005359
3.74509 2.86134 0.87910 0.003586 0.000737 0.000653
4.27198 2.53911 13.09508 -0.016498 0.004075 0.002342
5.45860 1.81029 13.01576 -0.017848 0.012533 0.007685
6.13169 1.41387 0.69959 0.005727 0.001811 -0.011180
12.05630 6.84777 10.95451 0.000566 -0.003131 0.001682
3.40216 8.44308 1.83172 -0.002535 0.002992 0.008212
6.19124 2.13936 8.82773 0.005054 -0.006883 0.001555
8.39605 7.41508 12.38037 -0.003528 0.004902 -0.011182
13.39256 12.95076 4.39481 0.004182 0.001292 0.008969
12.27966 1.04814 10.90249 0.023003 -0.000771 -0.008820
6.71448 5.59996 4.88737 -0.026831 -0.006487 0.000801
3.76700 9.60860 9.49015 0.003282 0.003349 0.002219
12.04501 4.99236 7.33085 0.012980 0.000983 -0.011178
9.31003 10.52999 4.66490 -0.000744 -0.010392 0.003841
3.78063 11.02961 6.72049 -0.004255 -0.012918 -0.014320
12.16156 4.83718 12.12454 -0.002744 0.001435 -0.005744
12.53691 8.94434 10.06780 -0.002645 -0.009233 0.000330
3.09075 6.19573 2.44265 0.000887 0.013585 -0.008699
3.32793 10.44559 0.60308 0.000777 -0.020959 -0.000569
12.26639 11.42860 12.63469 0.002436 -0.001387 0.002648
7.75215 1.02630 10.18618 -0.002443 0.001732 0.005475
4.80259 3.81715 7.97420 0.006112 -0.001067 -0.000568
9.75810 5.71469 13.28861 0.004024 0.002196 0.011769
6.48802 8.39918 11.41028 -0.003836 0.004851 0.007754
10.93957 2.75617 2.61518 0.010459 -0.003962 0.001557
11.94676 11.22296 5.04521 0.002554 -0.003033 -0.000733
1.51364 1.26922 4.58310 0.011598 0.005943 -0.007993
10.33941 13.25886 10.29769 0.002638 0.003633 -0.002173
2.26399 3.71309 11.02515 -0.003657 -0.002348 -0.003704
1.22998 1.00964 10.85186 -0.004507 -0.002912 -0.006670
4.70633 4.39363 5.10754 0.007001 0.008533 -0.003845
8.17796 7.41002 4.87136 -0.005204 0.002644 0.001659
2.02718 8.04142 9.15583 0.005186 0.006831 0.004554
5.93324 10.54939 9.39175 -0.006511 -0.009144 0.002194
6.19827 1.45184 3.14557 -0.001768 0.000446 -0.004974
10.52495 5.62139 9.00505 -0.000276 0.006746 0.000975
13.05815 4.86313 5.21024 -0.001017 -0.006812 -0.002928
8.77601 10.83506 6.93160 0.006274 -0.003859 -0.002357
10.24227 9.63815 2.71391 0.000334 0.003309 0.000594
1.35258 9.87145 11.91713 0.002286 0.005749 -0.004068
1.03524 5.22728 0.47127 -0.004300 -0.011260 0.007734
5.23184 10.31349 2.41294 -0.007861 -0.006764 0.013118
5.38635 11.56645 4.55235 -0.002743 0.000760 0.003566
2.20820 9.15604 6.18357 -0.000057 0.001950 -0.007222
2.06383 7.89077 4.04508 0.002278 0.003617 0.000977
6.49030 11.49300 6.69392 0.013049 -0.008398 0.001091
7.52185 0.07889 7.70499 -0.017431 -0.000118 -0.004169
3.61556 1.72335 8.50371 -0.000222 -0.003056 -0.005560
2.57941 13.08067 7.49792 0.001078 0.001080 0.008452
5.37440 6.17800 9.69229 0.008007 0.000139 0.005169
8.93535 3.27589 11.86272 -0.013789 0.006709 0.002131
10.28324 7.66337 0.78593 0.003397 0.002413 0.008938
12.04138 9.38851 0.84435 -0.000494 0.004934 0.003698
10.16294 11.43539 11.02911 -0.002941 0.001481 -0.007811
8.41211 9.70127 10.93280 0.007413 -0.009595 0.009473
1.25523 11.79164 0.10317 0.008030 0.000880 0.004253
1.81605 12.47107 2.42750 0.005513 0.003436 0.002788
11.08084 13.00222 3.24918 -0.001245 0.004447 0.001625
10.52356 12.22097 0.97386 0.001236 0.001542 -0.003041
1.48666 1.82398 7.61332 0.003910 -0.000139 0.000577
10.92094 12.16137 7.70232 0.000577 0.004727 0.001084
9.80837 1.10193 11.93941 -0.006519 -0.000450 0.002291
9.16375 1.87847 0.71274 -0.000488 -0.003645 0.005529
13.28822 2.66680 1.64436 0.002398 -0.002002 0.001446
0.48761 1.84255 12.88567 -0.000429 -0.001056 -0.002811
8.97561 4.04648 1.18072 -0.004332 -0.002703 0.002174
7.05188 5.21583 2.22441 -0.002125 -0.000519 -0.005125
8.49373 4.11759 6.12399 0.000488 0.002756 -0.009514
10.40370 2.89044 5.06993 -0.004291 0.001672 -0.000289
7.26346 9.06050 7.22382 -0.006605 -0.005031 -0.000002
3.14159 6.11418 7.15517 0.007845 0.004571 -0.002465
1.12918 10.08362 9.28348 -0.002663 0.005209 0.008192
13.43022 12.07420 9.93962 -0.000561 -0.001581 -0.001406
3.58655 0.33711 11.54699 0.009505 -0.007167 0.004919
4.76150 11.62136 11.04260 -0.016207 -0.009514 -0.003649
13.24024 3.35911 11.22591 0.000110 -0.007748 -0.001862
11.51647 3.40859 9.43117 -0.001423 0.001452 0.002154
1.17798 4.97918 6.91707 -0.000936 -0.004465 -0.005900
2.91627 4.38493 8.57446 0.006716 0.003703 -0.006082
11.82676 7.24376 3.71604 -0.004162 -0.000088 0.006833
9.73919 8.38248 8.21652 0.006096 -0.006781 -0.012367
7.79768 10.58949 2.45023 -0.002342 -0.000731 -0.002348
6.36706 12.48324 1.72814 -0.003165 -0.001309 -0.001454
7.84529 1.44625 5.00298 0.006812 0.002663 0.007442
9.29136 12.94940 5.73214 -0.008477 -0.003771 -0.016230
3.99984 2.70241 3.03546 -0.000757 0.007548 -0.010040
2.82466 3.44251 0.95534 0.004019 -0.002433 -0.006188
5.87745 1.53152 12.04873 -0.001794 -0.003499 -0.000072
7.07019 0.86637 0.62439 -0.000648 0.002750 0.000488
11.27410 6.59447 10.34235 -0.000954 0.001797 0.002176
3.75131 2.86048 12.19494 0.004118 -0.004308 0.005636
-----------------------------------------------------------------------------------
total drift: -0.022045 -0.028704 0.027328
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4185240544 eV
energy without entropy= -1428.4664170598 energy(sigma->0) = -1428.43448839
d Force = 0.3760007E-03[ 0.286E-03, 0.466E-03] d Energy = 0.4223514E-03-0.464E-04
d Force = 0.2622797E+01[ 0.262E+01, 0.262E+01] d Ewald = 0.2622796E+01 0.623E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000422 1 .order -0.000376 -0.000466 -0.000286
(g-gl).g = 0.281E-02 g.g = 0.261E-02 gl.gl = 0.234E-02
g(Force) = 0.261E-02 g(Stress)= 0.000E+00 ortho =-0.195E-03
gamma = 1.20214
trial = 0.19666
opt step = 0.29149 (harmonic = 0.50809) maximal distance =0.00156754
next E = -1428.418598 (d E = -0.00050)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.9738999E-04 (-0.2860748E-02)
number of electron 692.0000022 magnetization
augmentation part 29.5180890 magnetization
free energy = -0.142841862092E+04 energy without entropy= -0.142846652298E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.4880867E-04 (-0.6124133E-04)
number of electron 692.0000022 magnetization
augmentation part 29.5181279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9471
0.9471
free energy = -0.142841866973E+04 energy without entropy= -0.142846659577E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) : 0.3309251E-05 (-0.1223581E-05)
number of electron 692.0000022 magnetization
augmentation part 29.5181279 magnetization
free energy = -0.142841866642E+04 energy without entropy= -0.142846658447E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1050 2 -55.1907 3 -55.2109 4 -57.1292 5 -55.0506
6 -55.2576 7 -55.2723 8 -55.1572 9 -57.1949 10 -57.2175
11 -55.3095 12 -54.3936 13 -54.2752 14 -55.8233 15 -54.3295
16 -54.4442 17 -55.6330 18 -54.2156 19 -54.3148 20 -55.3553
21 -54.3702 22 -54.2068 23 -57.3754 24 -55.4877 25 -55.4844
26 -57.4232 27 -55.3877 28 -55.4942 29 -55.4596 30 -55.3078
31 -57.3570 32 -57.4017 33 -55.2710 34 -54.0736 35 -54.0294
36 -55.3861 37 -53.8347 38 -54.1017 39 -55.5308 40 -54.0983
41 -54.2664 42 -55.2141 43 -54.2271 44 -54.0849 45 -57.2672
46 -55.2930 47 -55.3725 48 -57.2598 49 -55.2405 50 -55.4480
51 -55.2145 52 -55.1606 53 -56.9039 54 -57.4564 55 -55.3303
56 -54.1616 57 -54.2516 58 -55.6572 59 -54.1354 60 -54.2303
61 -55.9389 62 -54.3415 63 -54.5197 64 -55.3617 65 -54.6296
66 -54.4722 67 -57.1759 68 -55.3477 69 -55.3522 70 -57.2419
71 -55.1933 72 -55.2962 73 -55.3397 74 -55.2721 75 -57.2856
76 -57.1317 77 -55.2683 78 -54.1313 79 -54.1841 80 -55.7083
81 -54.0941 82 -54.1509 83 -56.4094 84 -54.9779 85 -54.9731
86 -55.9925 87 -55.1443 88 -54.5809 89 -57.8284 90 -55.5573
91 -55.5624 92 -57.6744 93 -55.3696 94 -55.3976 95 -55.3796
96 -55.3613 97 -57.3051 98 -57.2496 99 -55.4009 100 -54.4992
101 -54.3858 102 -55.8133 103 -54.2647 104 -54.4777 105 -55.4128
106 -53.7424 107 -53.8082 108 -53.6085 109 -53.9385 110 -54.0034
111 -70.2325 112 -70.5661 113 -70.8640 114 -70.8226 115 -70.6475
116 -70.5286 117 -70.5556 118 -70.6555 119 -71.1427 120 -70.7567
121 -77.2250 122 -75.8012 123 -75.7738 124 -75.8997 125 -75.9573
126 -76.8177 127 -76.0502 128 -76.1463 129 -76.1047 130 -76.1089
131 -77.2658 132 -76.0502 133 -75.8967 134 -75.4894 135 -75.7159
136 -77.1646 137 -75.8080 138 -75.9793 139 -75.9743 140 -75.8409
141 -77.0849 142 -76.6559 143 -76.4017 144 -76.0215 145 -75.9417
146 -37.9157 147 -38.0693 148 -37.5794 149 -37.5903 150 -37.7136
151 -37.7237 152 -37.4502 153 -37.4628 154 -37.7127 155 -37.6145
156 -38.3644 157 -38.1678 158 -37.2375 159 -37.3730 160 -36.9174
161 -37.2380 162 -37.2936 163 -37.3818 164 -37.5374 165 -37.3966
166 -38.2453 167 -38.0773 168 -37.2082 169 -37.6788 170 -37.3703
171 -37.3968 172 -37.5791 173 -37.6858 174 -37.9960 175 -37.8278
176 -38.1330 177 -38.2221 178 -37.2327 179 -37.6415 180 -37.3333
181 -37.1602 182 -37.8288 183 -38.0655 184 -38.1475 185 -37.7083
186 -38.2874 187 -38.3237 188 -37.6612 189 -37.7045 190 -37.5556
191 -37.7712 192 -36.8344 193 -37.0000 194 -37.2969 195 -37.5351
196 -39.8142 197 -36.7717
E-fermi : -0.3405 XC(G=0): -7.3933 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9502 2.00000
2 -22.6627 2.00000
3 -22.6368 2.00000
4 -22.5936 2.00000
5 -22.5847 2.00000
6 -22.5349 2.00000
7 -22.5234 2.00000
8 -22.4944 2.00000
9 -22.4211 2.00000
10 -22.4001 2.00000
11 -22.3587 2.00000
12 -22.3483 2.00000
13 -22.3100 2.00000
14 -22.2443 2.00000
15 -22.1818 2.00000
16 -22.0562 2.00000
17 -22.0436 2.00000
18 -21.9325 2.00000
19 -21.8864 2.00000
20 -21.8462 2.00000
21 -21.8379 2.00000
22 -21.8151 2.00000
23 -21.7587 2.00000
24 -21.6981 2.00000
25 -21.4516 2.00000
26 -20.2463 2.00000
27 -19.9154 2.00000
28 -19.8499 2.00000
29 -19.8382 2.00000
30 -19.7347 2.00000
31 -19.6971 2.00000
32 -19.6818 2.00000
33 -19.6630 2.00000
34 -19.6180 2.00000
35 -19.3388 2.00000
36 -18.1244 2.00000
37 -18.0579 2.00000
38 -17.9302 2.00000
39 -17.8931 2.00000
40 -17.7057 2.00000
41 -17.2439 2.00000
42 -17.0914 2.00000
43 -17.0742 2.00000
44 -16.9321 2.00000
45 -16.8590 2.00000
46 -16.8027 2.00000
47 -16.7252 2.00000
48 -16.6461 2.00000
49 -16.5471 2.00000
50 -16.3564 2.00000
51 -15.9786 2.00000
52 -15.9094 2.00000
53 -15.8187 2.00000
54 -15.7080 2.00000
55 -15.5753 2.00000
56 -15.3203 2.00000
57 -15.2347 2.00000
58 -15.2074 2.00000
59 -15.0300 2.00000
60 -14.9637 2.00000
61 -14.9471 2.00000
62 -14.7379 2.00000
63 -14.7057 2.00000
64 -14.6768 2.00000
65 -14.3793 2.00000
66 -14.2949 2.00000
67 -14.2509 2.00000
68 -14.1834 2.00000
69 -14.1519 2.00000
70 -14.1313 2.00000
71 -14.0430 2.00000
72 -13.9877 2.00000
73 -13.9425 2.00000
74 -13.9321 2.00000
75 -13.8816 2.00000
76 -13.8222 2.00000
77 -13.6634 2.00000
78 -13.5967 2.00000
79 -13.4425 2.00000
80 -13.3332 2.00000
81 -12.9972 2.00000
82 -12.8721 2.00000
83 -12.8470 2.00000
84 -12.7467 2.00000
85 -12.6127 2.00000
86 -12.5239 2.00000
87 -12.5123 2.00000
88 -12.4548 2.00000
89 -12.3985 2.00000
90 -12.2388 2.00000
91 -12.1304 2.00000
92 -11.9619 2.00000
93 -11.9300 2.00000
94 -11.6966 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3839.14641 -14.89373 -2988.89677 -191.59864 2248.14542 1106.73715
Hartree 5963.89518 9593.59811 6501.06169 -319.75499 1145.97395 198.77992
E(xc) -2772.91912 -2775.03836 -2772.55520 1.02928 5.77516 4.86873
Local -10762.28910-18312.62710-12207.76893 539.07091 -3323.00106 -1226.18770
n-local -1260.35523 -1259.16096 -1258.37669 -8.08875 -0.11266 -5.12860
augment 137.01045 139.29918 140.78706 -0.39844 2.29754 0.24095
Kinetic 11610.70356 11711.07781 11664.31074 -19.09295 -80.16297 -75.01564
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2831149 -12.9275074 -16.6205663 1.1664354 -1.0846167 4.2948029
in kB -12.0437964 -8.5158501 -10.9486112 0.7683762 -0.7144791 2.8291532
external PRESSURE = -10.5027526 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.562E+02 0.210E+01 0.154E+02 0.606E+02 -.347E+01 -.191E+02 -.434E+01 0.137E+01 0.370E+01 -.161E-03 -.323E-03 -.217E-03
-.710E+02 -.874E+01 -.121E+02 0.766E+02 0.891E+01 0.138E+02 -.561E+01 -.172E+00 -.168E+01 0.157E-04 -.808E-04 0.486E-04
0.453E+02 -.280E+02 -.235E+02 -.497E+02 0.295E+02 0.271E+02 0.433E+01 -.153E+01 -.358E+01 -.168E-03 -.309E-03 -.204E-03
0.753E+02 -.175E+01 0.925E+01 -.809E+02 0.136E+01 -.109E+02 0.559E+01 0.385E+00 0.167E+01 -.119E-03 -.284E-03 0.368E-03
-.521E+02 -.361E+02 0.299E+02 0.568E+02 0.397E+02 -.302E+02 -.471E+01 -.360E+01 0.253E+00 -.289E-03 0.265E-03 -.524E-05
0.481E+02 0.325E+02 -.608E+01 -.528E+02 -.361E+02 0.630E+01 0.469E+01 0.360E+01 -.219E+00 0.185E-03 -.101E-03 0.765E-04
0.658E+02 0.178E+02 0.125E+02 -.699E+02 -.200E+02 -.162E+02 0.416E+01 0.217E+01 0.376E+01 0.106E-03 0.142E-03 -.114E-03
0.654E+02 0.126E+02 -.855E+01 -.710E+02 -.128E+02 0.101E+02 0.557E+01 0.238E+00 -.156E+01 -.490E-04 0.671E-04 -.124E-03
-.622E+02 -.321E+02 -.495E+02 0.662E+02 0.338E+02 0.533E+02 -.403E+01 -.167E+01 -.384E+01 -.174E-03 0.136E-03 -.639E-04
-.709E+02 -.841E+01 -.317E+02 0.767E+02 0.817E+01 0.303E+02 -.576E+01 0.242E+00 0.134E+01 -.725E-04 0.255E-03 -.891E-04
0.114E+02 -.713E+01 0.420E+02 -.106E+02 0.744E+01 -.479E+02 -.779E+00 -.313E+00 0.588E+01 0.205E-04 -.247E-04 -.717E-04
0.483E+02 -.340E+02 0.471E+02 -.522E+02 0.368E+02 -.504E+02 0.385E+01 -.282E+01 0.331E+01 0.258E-04 0.276E-03 0.278E-03
-.160E+01 0.144E+02 -.595E+02 0.112E+01 -.142E+02 0.652E+02 0.482E+00 -.231E+00 -.568E+01 0.238E-03 0.164E-04 0.264E-05
-.373E+02 0.286E+02 -.382E+02 0.413E+02 -.313E+02 0.414E+02 -.400E+01 0.265E+01 -.319E+01 -.270E-04 -.814E-04 0.119E-03
-.405E+02 -.249E+02 -.991E+01 0.452E+02 0.285E+02 0.100E+02 -.473E+01 -.360E+01 -.105E+00 -.236E-04 -.525E-04 0.212E-04
0.555E+02 0.316E+02 0.188E+02 -.604E+02 -.350E+02 -.190E+02 0.486E+01 0.337E+01 0.122E+00 -.105E-03 -.573E-04 0.176E-03
0.412E+02 0.308E+02 0.393E+02 -.444E+02 -.353E+02 -.417E+02 0.320E+01 0.444E+01 0.247E+01 -.125E-03 0.202E-03 -.164E-03
0.477E+02 0.297E+02 0.117E+02 -.536E+02 -.297E+02 -.125E+02 0.589E+01 0.343E-01 0.838E+00 -.162E-04 0.221E-03 -.181E-03
-.454E+02 -.330E+02 -.473E+02 0.482E+02 0.373E+02 0.501E+02 -.279E+01 -.429E+01 -.278E+01 -.898E-04 0.190E-03 -.328E-03
-.678E+02 -.696E+01 -.522E+02 0.736E+02 0.629E+01 0.538E+02 -.575E+01 0.657E+00 -.155E+01 0.109E-03 0.166E-03 -.458E-03
0.586E+01 -.259E+02 -.575E+02 -.755E+01 0.276E+02 0.627E+02 0.169E+01 -.165E+01 -.518E+01 -.332E-03 0.202E-04 -.282E-03
0.733E+02 0.116E+02 -.160E+00 -.791E+02 -.124E+02 0.129E+01 0.573E+01 0.819E+00 -.113E+01 0.856E-04 0.664E-05 -.434E-03
-.336E+02 -.270E+02 0.654E+02 0.351E+02 0.295E+02 -.706E+02 -.152E+01 -.246E+01 0.516E+01 -.291E-03 0.411E-03 0.349E-04
-.411E+02 -.183E+02 0.139E+02 0.469E+02 0.194E+02 -.149E+02 -.577E+01 -.111E+01 0.994E+00 -.350E-04 -.180E-03 0.280E-03
-.407E+02 0.215E+02 0.633E+02 0.430E+02 -.229E+02 -.686E+02 -.232E+01 0.136E+01 0.525E+01 0.179E-03 0.205E-03 0.976E-04
0.243E+02 -.178E+02 -.570E+02 -.267E+02 0.192E+02 0.622E+02 0.241E+01 -.138E+01 -.521E+01 0.135E-04 0.177E-03 -.130E-03
0.228E+02 0.498E+02 0.547E+02 -.228E+02 -.548E+02 -.577E+02 0.478E-01 0.504E+01 0.299E+01 0.276E-03 0.207E-03 0.187E-03
0.379E+02 0.217E+02 0.612E+02 -.415E+02 -.224E+02 -.658E+02 0.353E+01 0.630E+00 0.464E+01 0.485E-03 -.232E-03 0.172E-03
0.261E+00 -.456E+02 -.372E+02 -.391E+00 0.506E+02 0.402E+02 0.136E+00 -.508E+01 -.294E+01 0.158E-03 -.399E-03 -.286E-04
-.277E+02 -.339E+02 -.467E+02 0.311E+02 0.343E+02 0.514E+02 -.333E+01 -.497E+00 -.477E+01 0.911E-04 -.716E-03 -.245E-03
0.380E+02 -.156E+02 -.443E+02 -.401E+02 0.169E+02 0.497E+02 0.208E+01 -.136E+01 -.534E+01 0.275E-03 -.698E-03 0.127E-03
0.438E+02 -.289E+02 -.179E+02 -.486E+02 0.319E+02 0.183E+02 0.483E+01 -.309E+01 -.427E+00 -.295E-05 -.274E-03 0.175E-03
-.145E+02 0.260E+02 0.247E+02 0.167E+02 -.276E+02 -.298E+02 -.222E+01 0.152E+01 0.507E+01 0.302E-03 -.658E-04 0.427E-03
-.399E+02 0.357E+02 0.208E+02 0.449E+02 -.387E+02 -.212E+02 -.496E+01 0.291E+01 0.460E+00 -.199E-03 -.268E-03 0.825E-04
0.565E+02 0.228E+01 0.320E+02 -.620E+02 -.412E+01 -.363E+02 0.557E+01 0.185E+01 0.433E+01 -.139E-04 0.608E-04 -.337E-03
0.903E+01 -.178E+02 0.175E+02 -.119E+02 0.196E+02 -.224E+02 0.291E+01 -.181E+01 0.485E+01 0.136E-03 -.379E-04 -.168E-03
-----------------------------------------------------------------------------------------------
0.834E+01 0.538E+01 0.603E+02 0.460E-12 0.924E-12 0.504E-12 -.838E+01 -.541E+01 -.603E+02 0.105E-01 -.129E-02 -.309E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59176 5.95586 11.87424 0.000566 0.002611 0.001296
0.29140 6.64951 12.46891 -0.004723 0.000820 -0.004657
0.38323 7.92282 11.88857 -0.006463 -0.003690 -0.003365
12.77479 8.03997 10.85613 0.004107 -0.005916 0.011984
1.30998 8.86368 12.32343 -0.010192 -0.024159 -0.002043
2.12389 8.44429 13.36884 0.002806 -0.002474 0.006636
2.04644 7.16075 0.45832 -0.001538 0.000596 -0.000473
1.13318 6.21217 0.01541 -0.005059 0.010094 -0.005747
2.89660 7.12592 1.67497 0.011235 0.015507 0.006917
3.02062 9.27157 0.73971 0.005070 -0.007158 0.011702
3.65941 9.01845 3.10700 -0.018053 -0.027837 -0.034019
4.59403 10.04125 3.25153 -0.003917 -0.009597 0.002853
4.67617 10.74770 4.45216 0.015278 0.010697 -0.007754
3.81906 10.40909 5.49692 0.000220 0.013782 0.019850
2.88731 9.37363 5.35869 -0.015582 -0.007631 0.008259
2.80662 8.67859 4.16677 0.006139 -0.002847 -0.011179
4.46325 12.20167 7.01792 0.009056 0.009287 -0.001090
5.85171 12.30020 7.04363 -0.008216 0.005172 0.007662
6.43779 0.02377 7.61629 -0.008829 0.000446 -0.001833
5.62810 1.03102 8.14270 -0.004680 0.006687 0.006374
4.23491 0.93999 8.07286 0.006400 0.000450 0.000223
3.65682 13.22339 7.50469 0.006134 0.008874 0.009359
7.17929 2.04566 9.84187 0.009558 0.002926 0.014036
7.29974 3.41299 10.41607 -0.006473 0.015414 0.005681
6.34184 4.22991 9.80678 0.009307 0.010075 0.009967
5.65854 3.43865 8.76258 0.003859 0.007419 0.002588
6.13430 5.55800 10.16539 -0.003181 0.001180 -0.005608
7.00340 6.03595 11.13767 0.002232 -0.009510 -0.003929
7.98223 5.22747 11.72160 -0.007350 -0.011843 -0.008649
8.15567 3.88490 11.40446 0.008545 0.012966 0.015710
8.83570 6.07788 12.57715 -0.016105 -0.000578 -0.011914
7.19652 7.42717 11.62550 -0.001626 -0.010932 -0.016833
9.26120 8.53195 12.56198 -0.001223 0.006782 0.003307
10.26651 8.47040 0.06184 0.006487 0.004666 -0.005242
11.26420 9.43506 0.08340 -0.005077 -0.001820 -0.003228
11.23611 10.48530 12.64089 0.006889 0.006723 -0.005958
10.20107 10.59000 11.71241 0.010905 -0.001594 0.003228
9.21372 9.61166 11.66552 0.018284 0.008053 -0.004026
12.59016 11.92130 0.42177 0.006664 -0.003210 0.001411
0.45824 12.04928 0.80008 0.000150 -0.000756 -0.009710
0.77485 12.44115 2.10633 0.003335 0.000462 -0.011743
13.21331 12.73880 2.99658 0.006987 -0.003616 0.004619
11.87953 12.71418 2.56623 0.011245 0.000894 -0.007241
11.56287 12.29140 1.29191 0.004644 0.002554 -0.001827
12.55839 12.25476 5.28801 0.004992 0.015878 0.005838
12.61156 12.96746 6.56905 -0.000753 -0.003004 -0.001871
0.19753 0.48105 6.50661 0.003320 -0.000019 0.013744
0.68162 0.53501 5.08309 0.000346 -0.009021 -0.000405
0.61991 1.16595 7.64306 0.002692 -0.003089 -0.001357
13.32073 0.96170 8.79177 0.001507 -0.007460 -0.002239
12.15344 0.20291 8.76280 -0.005564 0.004185 0.001332
11.78603 12.82654 7.67260 0.006549 0.008829 0.002069
11.45362 0.31136 10.05415 0.009114 0.004400 -0.001675
0.04819 1.48681 10.20795 -0.001312 0.010926 0.003685
11.92337 1.46397 12.21828 0.001051 0.000319 -0.004873
10.57413 1.47483 12.61690 0.010542 0.002257 0.006295
10.21130 1.91788 0.41642 -0.003157 -0.002728 0.003494
11.18494 2.38184 1.30244 -0.002681 0.000633 -0.006912
12.52953 2.34949 0.92726 -0.001518 -0.001852 0.000601
12.90069 1.88134 13.14122 -0.011203 0.001185 0.007945
9.79109 3.36785 3.06219 -0.005966 0.006051 0.008748
8.84178 4.00737 2.25820 -0.004286 0.000521 -0.008534
7.77092 4.68299 2.84811 0.006301 -0.000844 -0.003251
7.64062 4.72367 4.23394 -0.000925 -0.004175 0.001433
8.58637 4.06956 5.03619 0.006311 0.000535 -0.008157
9.65150 3.39083 4.45789 0.004424 -0.003331 0.006757
5.40446 5.34355 5.39523 -0.003833 -0.004471 -0.001289
5.12974 6.48168 6.34455 -0.008485 0.008079 0.006627
6.23964 7.33523 6.33908 -0.010415 0.006822 0.010646
7.18179 6.85074 5.30924 0.008446 0.006823 -0.003665
6.38921 8.40931 7.21298 -0.003037 -0.001154 0.000018
5.32140 8.61045 8.07556 -0.006214 -0.002458 -0.006040
4.16640 7.82672 8.03155 0.000594 -0.009172 -0.013639
4.03788 6.73005 7.17627 -0.014151 0.003218 0.005805
3.16552 8.44440 8.94621 0.002741 -0.004161 -0.003752
5.12312 9.70566 9.05405 0.012348 -0.003048 -0.011688
3.06253 10.73098 10.02465 -0.000164 -0.007483 -0.004476
1.69985 10.88420 9.74702 0.009233 -0.009336 -0.002625
1.02851 12.05045 10.10110 -0.000514 -0.019344 -0.003839
1.73227 13.12710 10.64603 -0.000437 0.000216 -0.001469
3.06204 12.93466 11.03292 0.000275 -0.007479 0.006834
3.72141 11.73891 10.75016 -0.002869 0.001352 0.005316
1.49927 3.63484 10.05704 -0.009592 -0.000994 0.002061
0.09834 3.05982 10.21542 0.002929 -0.001964 -0.007856
12.57257 3.57859 9.22732 0.001794 -0.008546 0.010789
12.96980 4.27834 8.14026 0.002577 -0.007424 0.011388
0.90676 4.50567 7.86090 0.006899 -0.000696 -0.007005
1.86435 4.16946 8.75502 -0.005118 -0.005907 -0.008852
11.07773 5.82773 7.92594 -0.013869 0.017119 -0.000764
10.87384 6.95453 7.01253 -0.006887 0.004999 -0.008659
11.51914 6.66877 5.80005 -0.011858 0.004464 -0.001643
12.30483 5.42400 5.98630 -0.011562 0.013965 -0.001443
11.39424 7.49362 4.68544 -0.003652 0.002902 -0.015786
10.63542 8.63910 4.90076 -0.000449 -0.005702 0.010886
10.11356 8.97238 6.15286 -0.002960 -0.006165 -0.003207
10.19077 8.13698 7.25448 -0.002942 0.002493 0.006057
9.33451 10.21808 6.02718 -0.004537 -0.003809 0.017652
10.10102 9.62036 3.92176 -0.004041 0.002953 0.000247
8.61363 11.64541 4.14509 0.002114 0.006779 0.001485
7.81790 11.52956 3.00123 0.008279 -0.003644 0.009445
7.02231 12.59860 2.58986 0.007205 0.009263 0.021526
7.02606 0.38146 3.33800 0.003256 -0.001353 0.005104
7.86428 0.50969 4.45067 -0.005683 -0.001060 -0.001407
8.66054 12.85511 4.84998 -0.007023 0.008836 0.000608
5.57814 1.73247 1.94153 -0.002199 -0.000233 0.006359
4.38708 2.45529 2.04574 -0.000609 0.008728 -0.004172
3.74493 2.86154 0.87900 0.001950 0.002869 -0.001209
4.27174 2.53921 13.09497 -0.017061 0.003701 0.002911
5.45834 1.81039 13.01568 -0.014508 0.010762 0.005702
6.13155 1.41410 0.69954 0.004599 0.002816 -0.010925
12.05608 6.84768 10.95453 0.001969 -0.001460 0.002775
3.40228 8.44289 1.83162 -0.002970 0.001471 0.007689
6.19140 2.13950 8.82762 0.003261 -0.006934 -0.000779
8.39611 7.41531 12.38050 -0.003489 0.003877 -0.011052
13.39272 12.95080 4.39482 0.005013 0.001753 0.009578
12.27966 1.04824 10.90244 0.021847 -0.000423 -0.008426
6.71440 5.59991 4.88719 -0.025598 -0.006640 -0.000123
3.76696 9.60834 9.49027 0.001590 0.003242 0.003090
12.04503 4.99219 7.33083 0.014361 -0.000581 -0.011608
9.31010 10.53004 4.66492 -0.000940 -0.008361 0.005011
3.78048 11.02954 6.72049 -0.005202 -0.014789 -0.015882
12.16131 4.83725 12.12473 -0.003574 0.003053 -0.004520
12.53693 8.94416 10.06768 -0.002434 -0.010586 -0.000691
3.09068 6.19565 2.44273 -0.000520 0.015819 -0.010961
3.32800 10.44532 0.60299 0.001742 -0.021092 -0.002063
12.26668 11.42870 12.63460 0.003807 -0.000537 0.003337
7.75178 1.02646 10.18654 -0.003097 0.000256 0.008500
4.80276 3.81732 7.97399 0.010320 -0.001696 0.000747
9.75805 5.71502 13.28907 0.000913 0.003886 0.012142
6.48798 8.39922 11.41053 -0.004692 0.005724 0.008693
10.93964 2.75623 2.61517 0.010315 -0.003199 0.001981
11.94687 11.22303 5.04517 0.002544 -0.004050 -0.000993
1.51392 1.26920 4.58320 0.008804 0.001623 -0.005437
10.33922 13.25929 10.29756 -0.000421 0.005078 -0.002756
2.26412 3.71335 11.02506 -0.001811 -0.000394 -0.003369
1.23000 1.00950 10.85198 -0.005288 -0.001733 -0.006430
4.70629 4.39363 5.10736 0.005067 0.006243 -0.005649
8.17787 7.41002 4.87117 -0.006123 0.002539 0.000135
2.02711 8.04125 9.15615 0.006344 0.005335 0.006513
5.93309 10.54914 9.39165 -0.004599 -0.008128 0.002594
6.19820 1.45217 3.14561 -0.003585 0.002525 -0.008314
10.52486 5.62117 9.00502 0.000813 0.005788 -0.002046
13.05794 4.86287 5.21004 -0.002275 -0.008563 -0.003591
8.77612 10.83492 6.93169 0.008566 -0.005905 -0.004695
10.24224 9.63824 2.71396 0.001095 0.003418 -0.001095
1.35251 9.87140 11.91702 0.003083 0.001846 -0.001760
1.03513 5.22709 0.47144 -0.004122 -0.007904 0.006256
5.23194 10.31353 2.41295 -0.008962 -0.007491 0.014826
5.38627 11.56631 4.55246 -0.001817 0.002049 0.003963
2.20785 9.15576 6.18337 0.000079 0.002722 -0.006415
2.06360 7.89068 4.04478 0.004089 0.005514 0.001935
6.49024 11.49282 6.69392 0.012207 -0.007303 0.001672
7.52192 0.07851 7.70478 -0.015919 0.000774 -0.003612
3.61554 1.72332 8.50372 0.001041 -0.003987 -0.006185
2.57934 13.08067 7.49816 0.003763 0.001088 0.008501
5.37450 6.17816 9.69223 0.008243 0.001273 0.005705
8.93530 3.27609 11.86313 -0.013914 0.004724 0.001701
10.28328 7.66379 0.78629 0.003148 0.004059 0.006867
12.04166 9.38866 0.84435 -0.002427 0.005401 0.001793
10.16329 11.43536 11.02874 -0.002656 0.000955 -0.007162
8.41230 9.70150 10.93268 0.008195 -0.010106 0.010049
1.25551 11.79179 0.10325 0.009235 0.000328 0.002677
1.81627 12.47102 2.42761 0.006151 0.003618 0.002468
11.08097 13.00225 3.24914 0.000641 0.004129 0.000342
10.52385 12.22116 0.97375 0.001852 0.001659 -0.002918
1.48696 1.82387 7.61339 0.002059 -0.001444 0.001411
10.92091 12.16154 7.70234 0.001290 0.005184 0.000404
9.80833 1.10171 11.93949 -0.006506 -0.000058 0.002580
9.16371 1.87833 0.71284 0.000022 -0.003825 0.005572
13.28830 2.66671 1.64433 0.002448 -0.002071 0.001743
0.48762 1.84238 12.88565 -0.000897 -0.000869 -0.002768
8.97567 4.04642 1.18066 -0.004329 -0.002755 0.001345
7.05182 5.21564 2.22415 -0.001815 -0.000629 -0.004586
8.49365 4.11756 6.12389 0.000559 0.002971 -0.009599
10.40371 2.89060 5.06993 -0.003528 0.001008 -0.000191
7.26342 9.06032 7.22369 -0.007583 -0.004273 0.001064
3.14133 6.11413 7.15498 0.009041 0.004673 -0.002865
1.12918 10.08354 9.28348 -0.002383 0.005748 0.008702
13.43012 12.07404 9.93961 0.001086 -0.001040 -0.000940
3.58655 0.33697 11.54716 0.009295 -0.007704 0.004640
4.76150 11.62138 11.04298 -0.016939 -0.010445 -0.004345
13.24054 3.35908 11.22606 0.000681 -0.007997 -0.003172
11.51661 3.40855 9.43150 -0.002242 0.001748 0.001854
1.17796 4.97892 6.91690 -0.001161 -0.005256 -0.005253
2.91630 4.38504 8.57430 0.006712 0.003427 -0.006398
11.82667 7.24364 3.71595 -0.002758 -0.000846 0.003416
9.73935 8.38223 8.21658 0.004249 -0.004884 -0.010523
7.79741 10.58969 2.45024 -0.001504 -0.000480 -0.001430
6.36687 12.48343 1.72809 -0.000844 -0.001311 0.001674
7.84522 1.44660 5.00298 0.007047 0.000281 0.006386
9.29127 12.94991 5.73224 -0.008815 -0.004745 -0.017475
3.99968 2.70286 3.03531 -0.000203 0.007469 -0.010215
2.82448 3.44276 0.95513 0.005098 -0.003026 -0.005674
5.87723 1.53147 12.04859 -0.003264 -0.002511 0.002510
7.07009 0.86665 0.62440 -0.000440 0.002619 0.000089
11.27391 6.59442 10.34227 0.000071 0.001355 0.003197
3.75105 2.86041 12.19480 0.003716 -0.003940 0.005525
-----------------------------------------------------------------------------------
total drift: -0.030529 -0.031916 0.037295
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4186664231 eV
energy without entropy= -1428.4665844718 energy(sigma->0) = -1428.43463911
d Force = 0.1320241E-03[ 0.126E-03, 0.138E-03] d Energy = 0.1423686E-03-0.103E-04
d Force = 0.1264506E+01[ 0.126E+01, 0.126E+01] d Ewald = 0.1264506E+01-0.350E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.7361756E-05 (-0.1125813E-01)
number of electron 692.0000021 magnetization
augmentation part 29.5173031 magnetization
free energy = -0.142841866237E+04 energy without entropy= -0.142846660411E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1807636E-03 (-0.2313056E-03)
number of electron 692.0000021 magnetization
augmentation part 29.5172744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9756
0.9756
free energy = -0.142841884313E+04 energy without entropy= -0.142846682456E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) : 0.1143031E-04 (-0.5707557E-05)
number of electron 692.0000021 magnetization
augmentation part 29.5172853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5230
0.9814 2.0646
free energy = -0.142841883170E+04 energy without entropy= -0.142846681099E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.7452618E-06 (-0.3170241E-05)
number of electron 692.0000021 magnetization
augmentation part 29.5172853 magnetization
free energy = -0.142841883245E+04 energy without entropy= -0.142846680898E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1050 2 -55.1909 3 -55.2114 4 -57.1298 5 -55.0510
6 -55.2575 7 -55.2723 8 -55.1572 9 -57.1941 10 -57.2171
11 -55.3104 12 -54.3945 13 -54.2757 14 -55.8239 15 -54.3300
16 -54.4447 17 -55.6332 18 -54.2155 19 -54.3152 20 -55.3563
21 -54.3707 22 -54.2070 23 -57.3751 24 -55.4877 25 -55.4844
26 -57.4230 27 -55.3878 28 -55.4943 29 -55.4600 30 -55.3082
31 -57.3569 32 -57.4015 33 -55.2719 34 -54.0745 35 -54.0301
36 -55.3868 37 -53.8358 38 -54.1028 39 -55.5310 40 -54.0981
41 -54.2663 42 -55.2144 43 -54.2278 44 -54.0857 45 -57.2677
46 -55.2933 47 -55.3726 48 -57.2592 49 -55.2404 50 -55.4480
51 -55.2146 52 -55.1610 53 -56.9045 54 -57.4568 55 -55.3309
56 -54.1620 57 -54.2522 58 -55.6578 59 -54.1358 60 -54.2307
61 -55.9390 62 -54.3414 63 -54.5197 64 -55.3620 65 -54.6299
66 -54.4724 67 -57.1755 68 -55.3474 69 -55.3520 70 -57.2421
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81 -54.0939 82 -54.1510 83 -56.4101 84 -54.9788 85 -54.9739
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96 -55.3623 97 -57.3043 98 -57.2494 99 -55.4021 100 -54.5004
101 -54.3868 102 -55.8138 103 -54.2649 104 -54.4783 105 -55.4131
106 -53.7425 107 -53.8081 108 -53.6083 109 -53.9389 110 -54.0043
111 -70.2327 112 -70.5659 113 -70.8641 114 -70.8225 115 -70.6478
116 -70.5291 117 -70.5552 118 -70.6545 119 -71.1432 120 -70.7567
121 -77.2240 122 -75.8004 123 -75.7744 124 -75.8977 125 -75.9576
126 -76.8164 127 -76.0510 128 -76.1448 129 -76.1037 130 -76.1088
131 -77.2660 132 -76.0513 133 -75.8945 134 -75.4906 135 -75.7169
136 -77.1642 137 -75.8080 138 -75.9795 139 -75.9725 140 -75.8410
141 -77.0838 142 -76.6556 143 -76.4024 144 -76.0206 145 -75.9419
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151 -37.7220 152 -37.4485 153 -37.4635 154 -37.7121 155 -37.6128
156 -38.3644 157 -38.1683 158 -37.2365 159 -37.3718 160 -36.9177
161 -37.2380 162 -37.2939 163 -37.3817 164 -37.5370 165 -37.3968
166 -38.2442 167 -38.0774 168 -37.2078 169 -37.6789 170 -37.3706
171 -37.3968 172 -37.5793 173 -37.6858 174 -37.9964 175 -37.8286
176 -38.1328 177 -38.2213 178 -37.2319 179 -37.6406 180 -37.3329
181 -37.1593 182 -37.8285 183 -38.0666 184 -38.1479 185 -37.7085
186 -38.2899 187 -38.3255 188 -37.6612 189 -37.7021 190 -37.5535
191 -37.7701 192 -36.8340 193 -36.9990 194 -37.2950 195 -37.5358
196 -39.8141 197 -36.7717
E-fermi : -0.3406 XC(G=0): -7.3934 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6617 2.00000
3 -22.6356 2.00000
4 -22.5943 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.122 -4.355 -0.450 -0.026 -0.316 -0.105 -0.002 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3840.57981 -17.56656 -2987.31923 -191.12589 2247.99453 1106.26853
Hartree 5962.47812 9591.73793 6501.97523 -319.65369 1145.99960 198.49629
E(xc) -2772.88920 -2775.01269 -2772.52242 1.03138 5.77432 4.86831
Local -10759.43343-18308.23818-12210.21295 538.54143 -3322.89933 -1225.45494
n-local -1260.30658 -1259.11718 -1258.34134 -8.09275 -0.11420 -5.12314
augment 137.01193 139.30168 140.78776 -0.39869 2.29686 0.24136
Kinetic 11610.48775 11711.01927 11664.06809 -19.13996 -80.14771 -75.03708
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4136759 -13.0581833 -16.7473195 1.1618226 -1.0959222 4.2593377
in kB -12.1298020 -8.6019315 -11.0321085 0.7653376 -0.7219264 2.8057908
external PRESSURE = -10.5879473 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.832E+01 0.546E+01 0.603E+02 0.723E-12 -.220E-12 -.224E-12 -.833E+01 -.547E+01 -.603E+02 -.148E-01 -.239E-01 0.471E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59142 5.95596 11.87447 -0.000236 -0.004478 0.003510
0.29128 6.64942 12.46925 -0.011690 0.002330 -0.013779
0.38319 7.92267 11.88869 -0.010649 -0.006837 -0.004663
12.77453 8.03967 10.85608 0.008491 -0.003234 0.014354
1.31011 8.86340 12.32354 -0.015966 -0.014625 -0.012183
2.12404 8.44387 13.36869 0.002810 -0.004311 0.009203
2.04649 7.16034 0.45829 -0.000597 0.004678 -0.001103
1.13306 6.21195 0.01562 -0.006338 0.000950 -0.002800
2.89662 7.12571 1.67481 0.014481 0.006408 0.016890
3.02071 9.27101 0.73946 0.009079 -0.000015 0.014745
3.65942 9.01814 3.10681 -0.015249 -0.020218 -0.026029
4.59412 10.04115 3.25161 -0.008567 -0.016166 -0.003596
4.67603 10.74751 4.45227 0.012255 0.006661 -0.009337
3.81874 10.40876 5.49684 0.000357 0.017321 0.026245
2.88687 9.37336 5.35862 -0.013522 -0.008742 0.003473
2.80636 8.67838 4.16662 0.007676 -0.004426 -0.018335
4.46309 12.20134 7.01797 0.008948 0.016132 0.001459
5.85160 12.29994 7.04372 -0.006739 0.001934 0.004791
6.43797 0.02347 7.61615 -0.020804 0.008194 0.001819
5.62819 1.03111 8.14253 0.006755 0.000498 0.005607
4.23502 0.93991 8.07285 0.006110 0.004845 0.003079
3.65685 13.22323 7.50499 0.001740 0.004497 0.005321
7.17913 2.04608 9.84214 0.008261 0.001198 0.013069
7.29950 3.41344 10.41632 0.003056 0.007502 0.011112
6.34189 4.23024 9.80676 0.004751 0.018642 0.009907
5.65884 3.43884 8.76234 -0.002494 0.013799 -0.002026
6.13438 5.55845 10.16559 0.000377 -0.008795 -0.005924
7.00345 6.03597 11.13824 -0.005593 0.000198 -0.010855
7.98206 5.22770 11.72234 0.001183 -0.023791 -0.009047
8.15547 3.88488 11.40505 0.003808 0.029405 0.015858
8.83566 6.07844 12.57782 -0.014199 -0.007651 -0.011761
7.19656 7.42736 11.62582 -0.001141 -0.011530 -0.015565
9.26143 8.53234 12.56202 -0.000523 0.008805 0.004452
10.26672 8.47095 0.06202 0.006487 0.000829 -0.003849
11.26463 9.43544 0.08331 -0.004483 -0.003107 0.000594
11.23665 10.48559 12.64068 0.005418 0.006359 -0.006353
10.20166 10.59016 11.71203 0.010623 -0.001118 0.004893
9.21412 9.61197 11.66537 0.016874 0.007030 -0.004433
12.59072 11.92144 0.42167 0.006817 -0.002601 0.000656
0.45874 12.04949 0.79999 0.000972 -0.000203 -0.002197
0.77541 12.44123 2.10637 -0.004192 0.000507 -0.013403
13.21374 12.73896 2.99655 0.010736 -0.005484 0.005763
11.88001 12.71432 2.56616 0.005821 0.002212 -0.004460
11.56348 12.29169 1.29180 -0.000409 -0.000173 -0.003695
12.55865 12.25481 5.28804 0.006900 0.019228 0.006091
12.61192 12.96753 6.56914 -0.000943 -0.002841 -0.004469
0.19800 0.48110 6.50675 -0.003707 -0.005359 0.012260
0.68189 0.53491 5.08320 0.012783 0.001681 -0.005458
0.62026 1.16586 7.64332 0.010384 0.000337 -0.009607
13.32103 0.96156 8.79175 -0.003328 -0.002075 0.006464
12.15342 0.20326 8.76264 -0.005958 0.000670 0.004685
11.78613 12.82675 7.67252 0.005081 0.008302 0.002935
11.45336 0.31181 10.05398 0.018839 0.007285 -0.006495
0.04832 1.48697 10.20794 0.000949 0.001444 0.005053
11.92326 1.46395 12.21820 0.002729 0.001757 -0.001922
10.57402 1.47463 12.61699 0.010700 0.002791 0.006750
10.21125 1.91763 0.41660 -0.001580 -0.001650 0.001468
11.18495 2.38175 1.30253 -0.000395 -0.000231 -0.010033
12.52960 2.34930 0.92730 -0.004383 -0.001329 -0.001039
12.90067 1.88122 13.14120 -0.012278 0.000822 0.007292
9.79116 3.36794 3.06207 -0.005867 0.004777 0.010607
8.84175 4.00728 2.25802 -0.000956 -0.000796 -0.008368
7.77088 4.68286 2.84774 0.004629 0.000523 0.000390
7.64065 4.72357 4.23365 -0.004772 -0.001512 -0.000192
8.58636 4.06957 5.03598 0.005168 0.000702 -0.007138
9.65155 3.39089 4.45778 0.003654 -0.002066 0.005305
5.40435 5.34340 5.39487 -0.002320 0.006056 0.004002
5.12953 6.48177 6.34433 -0.011263 -0.000149 0.004061
6.23946 7.33519 6.33880 -0.011110 0.007400 0.012243
7.18163 6.85068 5.30884 0.007695 0.008214 -0.000936
6.38889 8.40920 7.21294 -0.000556 -0.006107 -0.005430
5.32108 8.60987 8.07554 -0.006324 0.003870 -0.004104
4.16592 7.82635 8.03158 0.005422 -0.012626 -0.016817
4.03750 6.72981 7.17608 -0.012157 0.004684 0.005137
3.16534 8.44397 8.94647 -0.000394 -0.002702 -0.002242
5.12289 9.70510 9.05401 0.011575 -0.002356 -0.010522
3.06255 10.73058 10.02502 -0.002596 -0.004131 -0.006073
1.69980 10.88402 9.74722 0.014253 -0.011348 -0.003179
1.02839 12.05028 10.10128 -0.001522 -0.021079 -0.005598
1.73222 13.12684 10.64626 0.002172 0.000669 -0.001762
3.06209 12.93435 11.03318 -0.005244 -0.003676 0.006020
3.72142 11.73865 10.75054 -0.001211 -0.004056 0.003121
1.49968 3.63502 10.05687 -0.015574 -0.004354 0.002061
0.09879 3.05971 10.21555 -0.000949 0.003510 -0.006866
12.57275 3.57853 9.22762 0.005479 -0.008453 0.010055
12.96996 4.27794 8.14030 -0.002486 -0.005529 0.011699
0.90687 4.50521 7.86070 0.001364 0.003975 -0.013401
1.86445 4.16941 8.75472 0.002862 -0.006747 -0.003419
11.07773 5.82723 7.92581 -0.017144 0.020377 0.004528
10.87387 6.95417 7.01242 -0.015343 0.017420 -0.005448
11.51897 6.66854 5.79991 -0.006740 0.003870 -0.009676
12.30473 5.42358 5.98606 -0.015965 0.018409 0.001692
11.39420 7.49342 4.68503 -0.011148 0.005425 0.003695
10.63532 8.63900 4.90062 0.008486 -0.014656 0.005009
10.11364 8.97230 6.15258 -0.004058 -0.014655 0.014225
10.19065 8.13690 7.25449 0.009248 -0.008767 -0.008496
9.33477 10.21791 6.02709 -0.012991 0.006959 0.024364
10.10108 9.62037 3.92182 -0.007256 0.006768 -0.001362
8.61373 11.64582 4.14535 -0.001811 0.000905 -0.005855
7.81775 11.52991 3.00142 0.008738 -0.000964 0.011760
7.02205 12.59896 2.59000 0.004471 0.010272 0.017217
7.02575 0.38208 3.33793 0.009849 -0.006852 0.011169
7.86413 0.51021 4.45070 -0.008362 -0.000974 -0.005123
8.66049 12.85561 4.85002 -0.006452 0.012476 0.005430
5.57785 1.73305 1.94144 0.002130 -0.002200 0.007540
4.38690 2.45592 2.04554 -0.004774 0.009209 -0.001614
3.74460 2.86193 0.87880 0.001185 0.003324 -0.003759
4.27127 2.53939 13.09474 -0.016390 0.002460 0.005352
5.45781 1.81058 13.01552 -0.005988 0.006601 0.002875
6.13128 1.41457 0.69943 0.002077 0.002578 -0.010650
12.05565 6.84750 10.95457 0.007363 0.003213 0.004206
3.40250 8.44253 1.83143 -0.004927 0.001852 0.007166
6.19171 2.13978 8.82742 -0.001380 -0.009407 -0.003428
8.39622 7.41577 12.38077 -0.003022 0.002560 -0.011557
13.39302 12.95088 4.39484 0.003871 0.001332 0.011041
12.27964 1.04842 10.90232 0.019728 -0.000297 -0.007332
6.71425 5.59983 4.88684 -0.021672 -0.006779 -0.000200
3.76689 9.60782 9.49052 0.000309 0.006772 0.003495
12.04508 4.99185 7.33080 0.017406 -0.002541 -0.011683
9.31023 10.53015 4.66495 -0.003288 -0.003028 0.006776
3.78017 11.02940 6.72048 -0.005741 -0.018525 -0.018696
12.16082 4.83740 12.12510 -0.000448 0.003413 -0.006233
12.53697 8.94380 10.06746 -0.003139 -0.010865 0.001275
3.09056 6.19550 2.44289 -0.001664 0.020873 -0.017018
3.32814 10.44477 0.60281 0.000109 -0.020274 -0.002335
12.26727 11.42891 12.63441 0.002603 -0.000269 0.004297
7.75105 1.02677 10.18725 0.001817 -0.001694 0.007153
4.80310 3.81766 7.97358 0.014906 -0.006163 0.008054
9.75794 5.71568 13.28999 -0.001291 0.003525 0.006773
6.48791 8.39931 11.41103 -0.005723 0.007763 0.005320
10.93977 2.75635 2.61514 0.008911 -0.002576 0.002906
11.94711 11.22317 5.04509 0.000521 -0.006321 -0.000685
1.51448 1.26915 4.58340 -0.002758 -0.005795 -0.001433
10.33886 13.26014 10.29729 -0.003475 -0.000437 -0.001033
2.26438 3.71389 11.02489 0.001690 -0.000719 -0.000912
1.23004 1.00922 10.85222 -0.007287 0.002767 -0.007480
4.70621 4.39364 5.10701 -0.000110 -0.002234 -0.006762
8.17770 7.41003 4.87080 -0.006545 0.001468 0.001463
2.02695 8.04092 9.15680 0.005385 0.004983 0.002948
5.93281 10.54863 9.39147 -0.001584 -0.005523 0.003319
6.19807 1.45282 3.14567 -0.007314 0.002957 -0.014440
10.52469 5.62074 9.00494 0.005600 0.007859 -0.008285
13.05752 4.86234 5.20965 0.001748 -0.008610 -0.003889
8.77635 10.83463 6.93186 0.012505 -0.009552 -0.012334
10.24217 9.63843 2.71406 0.003063 0.002007 -0.007378
1.35238 9.87130 11.91681 0.004404 -0.006601 0.003311
1.03491 5.22671 0.47179 -0.003807 -0.001413 0.003349
5.23212 10.31361 2.41298 -0.011820 -0.009105 0.018801
5.38610 11.56602 4.55268 -0.000385 0.004405 0.004839
2.20715 9.15520 6.18296 0.000488 0.004410 -0.004321
2.06313 7.89051 4.04417 0.007855 0.009208 0.004083
6.49012 11.49246 6.69394 0.010455 -0.004964 0.002836
7.52205 0.07776 7.70437 -0.013222 0.002905 -0.002197
3.61550 1.72325 8.50373 0.003680 -0.006010 -0.007442
2.57919 13.08067 7.49866 0.009318 0.001304 0.008385
5.37471 6.17849 9.69210 0.008522 0.003456 0.007011
8.93520 3.27647 11.86397 -0.014032 0.000918 0.000422
10.28337 7.66461 0.78701 0.002571 0.007612 0.001970
12.04223 9.38895 0.84435 -0.006829 0.006160 -0.001943
10.16399 11.43530 11.02800 -0.002728 0.000187 -0.005211
8.41270 9.70196 10.93243 0.009815 -0.011361 0.012063
1.25608 11.79210 0.10341 0.011671 -0.001296 -0.000786
1.81673 12.47093 2.42783 0.007718 0.003898 0.002273
11.08122 13.00231 3.24907 0.004563 0.003007 -0.002563
10.52443 12.22152 0.97353 0.003811 0.001577 -0.001928
1.48757 1.82365 7.61352 -0.001789 -0.003479 0.002989
10.92085 12.16186 7.70236 0.003066 0.006168 -0.000756
9.80826 1.10126 11.93963 -0.006405 0.001050 0.003316
9.16364 1.87806 0.71304 0.001173 -0.003868 0.005603
13.28846 2.66653 1.64426 0.002219 -0.002074 0.002305
0.48762 1.84205 12.88563 -0.002189 -0.000323 -0.002532
8.97579 4.04629 1.18054 -0.004317 -0.002842 -0.000370
7.05169 5.21527 2.22363 -0.001261 -0.000577 -0.003110
8.49349 4.11748 6.12368 0.000674 0.003383 -0.009922
10.40374 2.89091 5.06995 -0.002275 -0.000383 0.000165
7.26332 9.05997 7.22343 -0.010142 -0.003175 0.003448
3.14082 6.11401 7.15460 0.011195 0.004493 -0.003377
1.12917 10.08338 9.28347 -0.001753 0.006996 0.009612
13.42994 12.07371 9.93958 0.004489 0.000169 -0.000110
3.58654 0.33669 11.54751 0.008685 -0.008584 0.003737
4.76150 11.62143 11.04374 -0.018355 -0.012172 -0.006157
13.24116 3.35901 11.22634 0.001536 -0.008473 -0.006072
11.51691 3.40847 9.43217 -0.003519 0.002356 0.001204
1.17793 4.97842 6.91657 -0.001859 -0.006126 -0.003804
2.91635 4.38526 8.57398 0.006960 0.003050 -0.006611
11.82649 7.24342 3.71576 0.000452 -0.002443 -0.003577
9.73968 8.38173 8.21670 0.000646 -0.001161 -0.006971
7.79687 10.59009 2.45025 0.000341 0.000902 0.001122
6.36650 12.48381 1.72799 0.004574 -0.001513 0.008673
7.84507 1.44732 5.00299 0.007431 -0.004764 0.004353
9.29108 12.95093 5.73244 -0.009674 -0.007225 -0.020004
3.99935 2.70376 3.03501 0.000916 0.006569 -0.010295
2.82411 3.44324 0.95470 0.006832 -0.004354 -0.004270
5.87679 1.53136 12.04833 -0.006156 -0.000544 0.008671
7.06989 0.86722 0.62442 -0.001403 0.002680 -0.000468
11.27353 6.59430 10.34213 0.001683 0.000457 0.005063
3.75053 2.86027 12.19453 0.002992 -0.003165 0.005203
-----------------------------------------------------------------------------------
total drift: -0.026801 -0.033095 0.023292
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4188324491 eV
energy without entropy= -1428.4668089846 energy(sigma->0) = -1428.43482463
d Force = 0.1457828E-03[ 0.391E-04, 0.253E-03] d Energy = 0.1660261E-03-0.202E-04
d Force = 0.2528705E+01[ 0.253E+01, 0.253E+01] d Ewald = 0.2528704E+01 0.673E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2803355E-03 (-0.4851319E-02)
number of electron 692.0000021 magnetization
augmentation part 29.5175453 magnetization
free energy = -0.142841911204E+04 energy without entropy= -0.142846717193E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.9118884E-04 (-0.1165220E-03)
number of electron 692.0000021 magnetization
augmentation part 29.5174301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9061
0.9061
free energy = -0.142841920323E+04 energy without entropy= -0.142846730038E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) : 0.8578914E-05 (-0.3098679E-05)
number of electron 692.0000021 magnetization
augmentation part 29.5174301 magnetization
free energy = -0.142841919465E+04 energy without entropy= -0.142846731337E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1051 2 -55.1908 3 -55.2109 4 -57.1291 5 -55.0505
6 -55.2569 7 -55.2718 8 -55.1574 9 -57.1951 10 -57.2175
11 -55.3087 12 -54.3929 13 -54.2739 14 -55.8235 15 -54.3285
16 -54.4435 17 -55.6333 18 -54.2162 19 -54.3151 20 -55.3562
21 -54.3705 22 -54.2074 23 -57.3747 24 -55.4885 25 -55.4850
26 -57.4233 27 -55.3881 28 -55.4949 29 -55.4604 30 -55.3084
31 -57.3565 32 -57.4012 33 -55.2720 34 -54.0743 35 -54.0300
36 -55.3873 37 -53.8360 38 -54.1026 39 -55.5316 40 -54.0988
41 -54.2671 42 -55.2148 43 -54.2276 44 -54.0852 45 -57.2672
46 -55.2935 47 -55.3728 48 -57.2599 49 -55.2408 50 -55.4486
51 -55.2147 52 -55.1612 53 -56.9043 54 -57.4573 55 -55.3308
56 -54.1620 57 -54.2522 58 -55.6575 59 -54.1356 60 -54.2306
61 -55.9388 62 -54.3418 63 -54.5201 64 -55.3623 65 -54.6299
66 -54.4725 67 -57.1752 68 -55.3475 69 -55.3516 70 -57.2427
71 -55.1930 72 -55.2960 73 -55.3399 74 -55.2720 75 -57.2848
76 -57.1303 77 -55.2679 78 -54.1307 79 -54.1839 80 -55.7080
81 -54.0937 82 -54.1507 83 -56.4109 84 -54.9797 85 -54.9737
86 -55.9934 87 -55.1449 88 -54.5818 89 -57.8292 90 -55.5582
91 -55.5638 92 -57.6741 93 -55.3704 94 -55.3981 95 -55.3801
96 -55.3618 97 -57.3055 98 -57.2489 99 -55.4022 100 -54.4998
101 -54.3865 102 -55.8137 103 -54.2656 104 -54.4785 105 -55.4134
106 -53.7425 107 -53.8083 108 -53.6085 109 -53.9387 110 -54.0037
111 -70.2330 112 -70.5676 113 -70.8619 114 -70.8232 115 -70.6493
116 -70.5299 117 -70.5550 118 -70.6529 119 -71.1415 120 -70.7554
121 -77.2257 122 -75.8008 123 -75.7728 124 -75.8999 125 -75.9575
126 -76.8193 127 -76.0500 128 -76.1465 129 -76.1027 130 -76.1077
131 -77.2650 132 -76.0486 133 -75.8960 134 -75.4894 135 -75.7174
136 -77.1637 137 -75.8069 138 -75.9817 139 -75.9738 140 -75.8400
141 -77.0854 142 -76.6578 143 -76.4001 144 -76.0230 145 -75.9408
146 -37.9108 147 -38.0664 148 -37.5783 149 -37.5925 150 -37.7163
151 -37.7222 152 -37.4469 153 -37.4627 154 -37.7127 155 -37.6131
156 -38.3654 157 -38.1692 158 -37.2352 159 -37.3716 160 -36.9171
161 -37.2380 162 -37.2944 163 -37.3808 164 -37.5352 165 -37.3964
166 -38.2458 167 -38.0763 168 -37.2055 169 -37.6793 170 -37.3699
171 -37.3949 172 -37.5811 173 -37.6852 174 -37.9960 175 -37.8301
176 -38.1331 177 -38.2242 178 -37.2326 179 -37.6408 180 -37.3323
181 -37.1611 182 -37.8288 183 -38.0661 184 -38.1495 185 -37.7084
186 -38.2901 187 -38.3255 188 -37.6599 189 -37.6996 190 -37.5535
191 -37.7727 192 -36.8349 193 -37.0002 194 -37.2939 195 -37.5355
196 -39.8138 197 -36.7737
E-fermi : -0.3411 XC(G=0): -7.3934 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9493 2.00000
2 -22.6618 2.00000
3 -22.6373 2.00000
4 -22.5919 2.00000
5 -22.5846 2.00000
6 -22.5322 2.00000
7 -22.5229 2.00000
8 -22.4947 2.00000
9 -22.4190 2.00000
10 -22.3992 2.00000
11 -22.3599 2.00000
12 -22.3520 2.00000
13 -22.3102 2.00000
14 -22.2458 2.00000
15 -22.1817 2.00000
16 -22.0571 2.00000
17 -22.0401 2.00000
18 -21.9345 2.00000
19 -21.8841 2.00000
20 -21.8495 2.00000
21 -21.8386 2.00000
22 -21.8166 2.00000
23 -21.7572 2.00000
24 -21.6974 2.00000
25 -21.4530 2.00000
26 -20.2433 2.00000
27 -19.9129 2.00000
28 -19.8482 2.00000
29 -19.8372 2.00000
30 -19.7349 2.00000
31 -19.6974 2.00000
32 -19.6851 2.00000
33 -19.6620 2.00000
34 -19.6163 2.00000
35 -19.3385 2.00000
36 -18.1241 2.00000
37 -18.0584 2.00000
38 -17.9307 2.00000
39 -17.8928 2.00000
40 -17.7059 2.00000
41 -17.2440 2.00000
42 -17.0909 2.00000
43 -17.0733 2.00000
44 -16.9321 2.00000
45 -16.8581 2.00000
46 -16.8014 2.00000
47 -16.7242 2.00000
48 -16.6460 2.00000
49 -16.5472 2.00000
50 -16.3560 2.00000
51 -15.9786 2.00000
52 -15.9093 2.00000
53 -15.8180 2.00000
54 -15.7079 2.00000
55 -15.5757 2.00000
56 -15.3213 2.00000
57 -15.2351 2.00000
58 -15.2078 2.00000
59 -15.0304 2.00000
60 -14.9634 2.00000
61 -14.9474 2.00000
62 -14.7379 2.00000
63 -14.7054 2.00000
64 -14.6763 2.00000
65 -14.3790 2.00000
66 -14.2936 2.00000
67 -14.2518 2.00000
68 -14.1819 2.00000
69 -14.1515 2.00000
70 -14.1311 2.00000
71 -14.0424 2.00000
72 -13.9876 2.00000
73 -13.9424 2.00000
74 -13.9317 2.00000
75 -13.8815 2.00000
76 -13.8222 2.00000
77 -13.6634 2.00000
78 -13.5965 2.00000
79 -13.4430 2.00000
80 -13.3332 2.00000
81 -12.9970 2.00000
82 -12.8721 2.00000
83 -12.8462 2.00000
84 -12.7445 2.00000
85 -12.6126 2.00000
86 -12.5225 2.00000
87 -12.5108 2.00000
88 -12.4553 2.00000
89 -12.3983 2.00000
90 -12.2387 2.00000
91 -12.1297 2.00000
92 -11.9611 2.00000
93 -11.9272 2.00000
94 -11.6962 2.00000
95 -11.6669 2.00000
96 -11.5735 2.00000
97 -11.4192 2.00000
98 -11.4025 2.00000
99 -11.2753 2.00000
100 -11.1689 2.00000
101 -11.1295 2.00000
102 -11.0240 2.00000
103 -10.9984 2.00000
104 -10.9549 2.00000
105 -10.9319 2.00000
106 -10.8550 2.00000
107 -10.7914 2.00000
108 -10.6438 2.00000
109 -10.6078 2.00000
110 -10.5217 2.00000
111 -10.4997 2.00000
112 -10.4818 2.00000
113 -10.3720 2.00000
114 -10.3300 2.00000
115 -10.2877 2.00000
116 -10.2273 2.00000
117 -10.2197 2.00000
118 -10.1564 2.00000
119 -10.1362 2.00000
120 -10.0573 2.00000
121 -10.0070 2.00000
122 -9.9575 2.00000
123 -9.8718 2.00000
124 -9.7513 2.00000
125 -9.6639 2.00000
126 -9.5243 2.00000
127 -9.4217 2.00000
128 -9.3715 2.00000
129 -9.2772 2.00000
130 -9.1696 2.00000
131 -9.1320 2.00000
132 -9.0712 2.00000
133 -9.0515 2.00000
134 -8.9974 2.00000
135 -8.9038 2.00000
136 -8.8131 2.00000
137 -8.7716 2.00000
138 -8.7544 2.00000
139 -8.7379 2.00000
140 -8.6599 2.00000
141 -8.6499 2.00000
142 -8.4195 2.00000
143 -8.3550 2.00000
144 -8.3004 2.00000
145 -8.2351 2.00000
146 -8.0976 2.00000
147 -8.0605 2.00000
148 -8.0350 2.00000
149 -7.9738 2.00000
150 -7.8628 2.00000
151 -7.8203 2.00000
152 -7.8033 2.00000
153 -7.7538 2.00000
154 -7.7431 2.00000
155 -7.6711 2.00000
156 -7.6272 2.00000
157 -7.5829 2.00000
158 -7.5272 2.00000
159 -7.4845 2.00000
160 -7.3800 2.00000
161 -7.3452 2.00000
162 -7.2999 2.00000
163 -7.2563 2.00000
164 -7.1703 2.00000
165 -7.1496 2.00000
166 -7.1116 2.00000
167 -7.0956 2.00000
168 -7.0755 2.00000
169 -7.0706 2.00000
170 -7.0576 2.00000
171 -7.0040 2.00000
172 -6.9834 2.00000
173 -6.9711 2.00000
174 -6.9588 2.00000
175 -6.9185 2.00000
176 -6.8873 2.00000
177 -6.8663 2.00000
178 -6.8441 2.00000
179 -6.8083 2.00000
180 -6.7768 2.00000
181 -6.7664 2.00000
182 -6.7501 2.00000
183 -6.6996 2.00000
184 -6.6924 2.00000
185 -6.6418 2.00000
186 -6.6378 2.00000
187 -6.6133 2.00000
188 -6.5918 2.00000
189 -6.5414 2.00000
190 -6.5271 2.00000
191 -6.4736 2.00000
192 -6.4310 2.00000
193 -6.4120 2.00000
194 -6.3913 2.00000
195 -6.3519 2.00000
196 -6.3322 2.00000
197 -6.3279 2.00000
198 -6.3100 2.00000
199 -6.2896 2.00000
200 -6.2431 2.00000
201 -6.2252 2.00000
202 -6.1813 2.00000
203 -6.1472 2.00000
204 -6.1333 2.00000
205 -6.1017 2.00000
206 -6.0749 2.00000
207 -6.0652 2.00000
208 -6.0521 2.00000
209 -6.0040 2.00000
210 -5.9849 2.00000
211 -5.9593 2.00000
212 -5.9485 2.00000
213 -5.9035 2.00000
214 -5.8965 2.00000
215 -5.8687 2.00000
216 -5.8628 2.00000
217 -5.8446 2.00000
218 -5.8190 2.00000
219 -5.8084 2.00000
220 -5.7763 2.00000
221 -5.7519 2.00000
222 -5.7246 2.00000
223 -5.7069 2.00000
224 -5.6628 2.00000
225 -5.6427 2.00000
226 -5.6334 2.00000
227 -5.5910 2.00000
228 -5.5699 2.00000
229 -5.5272 2.00000
230 -5.5019 2.00000
231 -5.4852 2.00000
232 -5.4695 2.00000
233 -5.4660 2.00000
234 -5.4143 2.00000
235 -5.4063 2.00000
236 -5.3504 2.00000
237 -5.3276 2.00000
238 -5.3064 2.00000
239 -5.2792 2.00000
240 -5.2581 2.00000
241 -5.2348 2.00000
242 -5.2058 2.00000
243 -5.1874 2.00000
244 -5.1570 2.00000
245 -5.1344 2.00000
246 -5.1243 2.00000
247 -5.0687 2.00000
248 -5.0540 2.00000
249 -5.0440 2.00000
250 -5.0272 2.00000
251 -5.0074 2.00000
252 -4.9603 2.00000
253 -4.9269 2.00000
254 -4.9164 2.00000
255 -4.8862 2.00000
256 -4.8651 2.00000
257 -4.8012 2.00000
258 -4.7902 2.00000
259 -4.7693 2.00000
260 -4.7356 2.00000
261 -4.7213 2.00000
262 -4.6809 2.00000
263 -4.6461 2.00000
264 -4.5974 2.00000
265 -4.5800 2.00000
266 -4.5146 2.00000
267 -4.4392 2.00000
268 -4.3498 2.00000
269 -4.2941 2.00000
270 -4.2697 2.00000
271 -4.2473 2.00000
272 -4.1005 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.123 -4.356 -0.450 -0.026 -0.316 -0.105 -0.002 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3841.75655 -18.44774 -2985.86743 -190.77239 2248.18439 1106.32502
Hartree 5961.60131 9591.07918 6502.85435 -319.61899 1146.10634 198.53530
E(xc) -2772.89188 -2775.01621 -2772.52106 1.03283 5.77477 4.86858
Local -10757.42081-18306.68958-12212.48130 538.19523 -3323.16699 -1225.54213
n-local -1260.30531 -1259.11699 -1258.36449 -8.09570 -0.10995 -5.11955
augment 137.01484 139.30177 140.78978 -0.39893 2.29518 0.24035
Kinetic 11610.51052 11711.04577 11664.04668 -19.18379 -80.17980 -75.06094
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4303237 -13.0262519 -16.7259319 1.1582630 -1.0960646 4.2466272
in kB -12.1407685 -8.5808970 -11.0180196 0.7629927 -0.7220202 2.7974179
external PRESSURE = -10.5798951 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.380E+02 -.156E+02 -.443E+02 -.401E+02 0.169E+02 0.497E+02 0.208E+01 -.136E+01 -.534E+01 0.130E-03 -.930E-03 0.468E-03
0.438E+02 -.288E+02 -.179E+02 -.486E+02 0.319E+02 0.183E+02 0.483E+01 -.309E+01 -.425E+00 -.177E-03 -.311E-03 0.356E-03
-.145E+02 0.261E+02 0.247E+02 0.167E+02 -.276E+02 -.297E+02 -.222E+01 0.152E+01 0.506E+01 0.597E-03 -.423E-04 0.234E-03
-.399E+02 0.358E+02 0.208E+02 0.449E+02 -.387E+02 -.212E+02 -.496E+01 0.291E+01 0.458E+00 0.133E-03 -.471E-03 0.184E-03
0.565E+02 0.227E+01 0.320E+02 -.620E+02 -.412E+01 -.363E+02 0.557E+01 0.185E+01 0.433E+01 -.554E-03 -.290E-03 -.637E-03
0.902E+01 -.177E+02 0.176E+02 -.119E+02 0.196E+02 -.224E+02 0.291E+01 -.181E+01 0.486E+01 0.357E-03 0.461E-04 -.462E-03
-----------------------------------------------------------------------------------------------
0.828E+01 0.550E+01 0.605E+02 -.139E-11 -.313E-12 -.462E-12 -.833E+01 -.557E+01 -.604E+02 0.106E-01 0.363E-01 0.811E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59124 5.95596 11.87463 -0.001353 -0.001086 0.000831
0.29107 6.64941 12.46927 -0.007486 -0.004388 -0.005565
0.38304 7.92250 11.88870 -0.009005 -0.006429 -0.003804
12.77450 8.03947 10.85622 0.003788 0.001089 0.006339
1.30999 8.86307 12.32345 -0.007478 -0.007312 -0.007642
2.12416 8.44360 13.36872 -0.003024 -0.002240 0.000981
2.04652 7.16018 0.45826 0.000898 0.002608 0.001927
1.13292 6.21185 0.01570 -0.007835 -0.001132 -0.002786
2.89680 7.12567 1.67494 0.005013 0.016198 -0.003663
3.02088 9.27071 0.73950 0.002844 -0.012072 0.009160
3.65923 9.01772 3.10639 -0.003388 -0.004089 -0.006943
4.59406 10.04090 3.25161 -0.012819 -0.018039 -0.000030
4.67610 10.74750 4.45222 -0.002702 -0.005480 -0.001795
3.81857 10.40879 5.49712 -0.002272 0.002367 0.001114
2.88647 9.37311 5.35863 0.003050 0.000929 -0.010278
2.80631 8.67821 4.16632 0.003657 -0.002660 -0.009883
4.46312 12.20136 7.01802 -0.001873 0.006524 0.000636
5.85145 12.29983 7.04383 0.001237 -0.004924 0.001117
6.43782 0.02341 7.61610 -0.014682 0.007595 0.002310
5.62832 1.03116 8.14251 0.004169 0.000398 0.004674
4.23515 0.93992 8.07288 0.004964 0.002968 0.002660
3.65690 13.22320 7.50522 0.002260 0.002415 0.004021
7.17915 2.04632 9.84244 0.001523 0.001341 0.007769
7.29941 3.41378 10.41658 0.005375 0.005568 0.012393
6.34198 4.23064 9.80688 0.004834 0.001846 0.003387
5.65897 3.43911 8.76218 0.009985 0.004743 0.007622
6.13442 5.55859 10.16562 0.001385 0.000448 -0.001316
7.00341 6.03598 11.13842 -0.005312 -0.000588 -0.011395
7.98198 5.22754 11.72262 -0.001875 0.001967 -0.002246
8.15541 3.88522 11.40556 -0.000659 0.009508 0.006193
8.83547 6.07864 12.57804 0.000367 -0.009598 -0.000185
7.19657 7.42732 11.62580 -0.006107 0.002232 -0.012678
9.26155 8.53266 12.56210 -0.000211 0.008463 0.001599
10.26692 8.47126 0.06207 0.002407 -0.002782 -0.001317
11.26480 9.43561 0.08327 0.000242 0.003397 -0.001174
11.23700 10.48582 12.64049 0.007413 0.000481 -0.000330
10.20211 10.59024 11.71189 0.012120 0.007173 -0.003437
9.21455 9.61222 11.66523 0.013107 -0.000853 -0.000286
12.59110 11.92148 0.42163 0.001900 -0.001269 -0.000623
0.45901 12.04960 0.79992 0.005851 -0.000827 -0.004213
0.77565 12.44128 2.10623 0.002734 0.002538 -0.003649
13.21410 12.73898 2.99660 0.006542 -0.005412 0.003574
11.88034 12.71442 2.56607 0.004937 0.003866 -0.001050
11.56380 12.29184 1.29170 0.002463 -0.000095 -0.003692
12.55887 12.25507 5.28813 -0.003456 -0.001896 -0.000740
12.61210 12.96753 6.56913 -0.001256 0.000663 0.002182
0.19821 0.48106 6.50697 -0.000447 -0.006198 0.002098
0.68219 0.53488 5.08320 0.009153 -0.000363 0.003579
0.62057 1.16582 7.64334 0.004746 -0.002973 -0.001189
13.32114 0.96146 8.79182 0.000313 0.002490 0.002880
12.15333 0.20346 8.76261 0.000582 0.002475 0.002607
11.78625 12.82696 7.67251 0.000126 0.003914 0.000040
11.45344 0.31214 10.05381 0.002065 0.001866 -0.001309
0.04840 1.48707 10.20800 0.003514 -0.004356 0.000707
11.92324 1.46396 12.21813 0.004086 0.001477 -0.002830
10.57409 1.47455 12.61711 0.002264 -0.001320 -0.000490
10.21120 1.91748 0.41671 0.000100 -0.001413 0.000867
11.18495 2.38170 1.30246 -0.001016 0.000948 -0.002951
12.52959 2.34918 0.92730 -0.002966 -0.000001 0.002492
12.90051 1.88117 13.14128 -0.002571 -0.001381 0.000857
9.79112 3.36805 3.06214 0.000434 0.000704 0.003082
8.84173 4.00722 2.25782 0.001863 -0.002862 -0.000964
7.77091 4.68279 2.84755 0.000177 0.002061 -0.000445
7.64061 4.72350 4.23350 -0.007002 -0.001185 -0.001076
8.58642 4.06958 5.03578 0.000961 0.003222 -0.003852
9.65162 3.39090 4.45779 0.001501 0.000588 0.001636
5.40427 5.34340 5.39473 -0.006202 0.005548 0.003725
5.12928 6.48182 6.34426 -0.009719 -0.001850 0.001685
6.23923 7.33526 6.33880 -0.008116 -0.001371 0.001954
7.18164 6.85075 5.30861 -0.010064 0.001545 0.006915
6.38872 8.40907 7.21285 -0.003499 -0.002828 -0.000197
5.32082 8.60961 8.07548 -0.001145 0.002864 -0.007630
4.16574 7.82600 8.03139 0.002455 -0.000220 -0.005095
4.03715 6.72974 7.17604 -0.003990 0.000550 -0.003858
3.16523 8.44371 8.94658 0.004363 0.001434 -0.001117
5.12291 9.70477 9.05386 0.000412 -0.003383 -0.005877
3.06252 10.73031 10.02514 0.003976 -0.000547 -0.002169
1.69994 10.88378 9.74730 0.007251 -0.008465 -0.002443
1.02832 12.04993 10.10131 0.005621 -0.011433 -0.000950
1.73222 13.12671 10.64636 -0.003144 -0.005716 -0.004671
3.06205 12.93414 11.03339 -0.005117 -0.002247 0.006863
3.72141 11.73846 10.75078 -0.009322 -0.007032 0.000599
1.49970 3.63506 10.05681 -0.007621 -0.002712 0.001795
0.09902 3.05969 10.21554 -0.001736 0.002806 -0.001358
12.57291 3.57839 9.22790 0.000862 -0.005142 0.005345
12.97002 4.27765 8.14046 0.000506 0.000025 0.001726
0.90694 4.50502 7.86043 -0.000870 -0.002155 -0.004852
1.86454 4.16930 8.75452 0.003879 -0.005545 -0.004241
11.07752 5.82722 7.92580 -0.005056 0.015743 -0.007639
10.87370 6.95420 7.01230 -0.008289 0.004817 -0.007294
11.51879 6.66847 5.79972 -0.008160 0.002534 -0.005354
12.30448 5.42358 5.98595 0.000284 0.001170 -0.007478
11.39405 7.49338 4.68486 -0.006063 -0.003083 0.001594
10.63536 8.63877 4.90060 -0.001131 -0.000922 0.004225
10.11364 8.97208 6.15261 -0.004072 -0.010484 0.008468
10.19070 8.13675 7.25439 0.005198 -0.004927 -0.003483
9.33475 10.21790 6.02733 0.003001 -0.011401 0.001076
10.10103 9.62046 3.92183 -0.005081 0.003922 -0.001454
8.61376 11.64604 4.14541 0.002131 0.001498 0.001791
7.81778 11.53008 3.00166 0.002311 0.001608 0.004915
7.02197 12.59928 2.59028 0.002256 0.002189 0.008899
7.02570 0.38232 3.33803 0.002068 -0.000743 0.005586
7.86394 0.51047 4.45066 -0.003459 0.004985 0.003977
8.66038 12.85603 4.85011 -0.009279 0.005086 -0.002480
5.57772 1.73334 1.94148 0.000643 0.000440 -0.002676
4.38675 2.45637 2.04541 -0.000133 0.006976 -0.003372
3.74445 2.86218 0.87866 -0.001289 0.005078 -0.001793
4.27081 2.53952 13.09469 -0.008252 -0.001948 0.003856
5.45745 1.81077 13.01547 -0.003884 0.004725 0.000345
6.13116 1.41485 0.69925 -0.003341 0.005581 -0.002231
12.05552 6.84744 10.95465 0.004148 0.001197 0.003696
3.40256 8.44235 1.83142 -0.004726 -0.002025 0.000685
6.19186 2.13981 8.82726 0.003195 0.002649 0.003034
8.39624 7.41605 12.38077 -0.002157 -0.003133 -0.012211
13.39323 12.95094 4.39498 0.005982 0.001409 0.004388
12.27987 1.04852 10.90217 0.010756 0.000007 -0.000521
6.71390 5.59970 4.88665 -0.008776 -0.000063 -0.001650
3.76686 9.60763 9.49069 0.002418 -0.001504 -0.001552
12.04532 4.99163 7.33064 0.003170 0.006698 -0.005045
9.31026 10.53017 4.66506 -0.004116 0.001135 0.004897
3.77994 11.02910 6.72025 -0.000328 0.000241 -0.000811
12.16055 4.83752 12.12523 -0.003031 -0.001905 -0.003172
12.53696 8.94347 10.06735 -0.001363 -0.012414 0.002446
3.09048 6.19568 2.44277 0.003008 0.002372 0.000008
3.32822 10.44423 0.60268 0.006369 -0.003458 -0.003975
12.26762 11.42901 12.63437 0.004554 0.000844 0.003399
7.75069 1.02691 10.18771 0.002933 -0.003497 0.011964
4.80347 3.81776 7.97346 0.005708 0.000624 -0.002212
9.75787 5.71607 13.29056 -0.015343 0.008053 -0.001530
6.48780 8.39945 11.41135 -0.001424 -0.001266 0.006014
10.93995 2.75638 2.61516 0.004054 0.000080 0.002970
11.94724 11.22317 5.04504 0.009082 0.008453 0.002933
1.51474 1.26905 4.58349 0.003100 -0.003080 -0.003565
10.33862 13.26059 10.29713 0.009819 0.007808 -0.004570
2.26454 3.71416 11.02479 -0.001813 -0.000086 -0.004445
1.22998 1.00910 10.85225 -0.003316 0.002508 -0.004974
4.70616 4.39361 5.10674 -0.001153 -0.001077 -0.006266
8.17752 7.41005 4.87061 0.000659 0.004738 -0.003784
2.02694 8.04080 9.15718 0.002246 0.001234 0.004811
5.93263 10.54830 9.39141 0.006392 -0.000420 0.003921
6.19791 1.45321 3.14553 -0.002121 -0.000534 -0.008523
10.52466 5.62061 9.00480 0.000544 0.005772 -0.001337
13.05731 4.86196 5.20940 -0.012286 0.001261 0.004939
8.77662 10.83436 6.93180 -0.001406 0.006300 0.011005
10.24217 9.63855 2.71403 0.002224 0.002816 -0.003246
1.35236 9.87117 11.91673 0.003850 -0.012091 0.004939
1.03475 5.22649 0.47202 -0.003779 0.003727 0.000666
5.23208 10.31355 2.41322 -0.009073 -0.008886 0.014340
5.38600 11.56592 4.55286 0.003311 0.007612 0.003402
2.20678 9.15496 6.18270 -0.004266 0.002501 0.000474
2.06298 7.89053 4.04390 0.006282 0.007238 0.003644
6.49018 11.49221 6.69398 0.005422 0.000947 0.005446
7.52196 0.07739 7.70412 -0.014000 0.003964 -0.001700
3.61553 1.72315 8.50365 0.003113 -0.003682 -0.005984
2.57923 13.08069 7.49902 0.009361 0.001107 0.008406
5.37493 6.17871 9.69212 0.007091 0.004714 0.005877
8.93498 3.27669 11.86441 -0.012289 -0.000214 0.001806
10.28345 7.66515 0.78742 0.002292 0.008746 -0.000183
12.04245 9.38917 0.84433 -0.007938 0.006098 -0.002731
10.16432 11.43527 11.02755 -0.001451 -0.002210 -0.002457
8.41303 9.70207 10.93245 0.009191 -0.010240 0.009958
1.25653 11.79225 0.10348 0.010492 -0.001230 -0.000986
1.81706 12.47093 2.42798 0.002958 0.003640 -0.000939
11.08142 13.00238 3.24901 0.007058 0.002539 -0.004378
10.52478 12.22173 0.97339 0.002835 0.001616 -0.002412
1.48787 1.82349 7.61363 0.000077 -0.002180 0.002741
10.92085 12.16211 7.70236 0.004580 0.007494 -0.001243
9.80814 1.10104 11.93975 -0.001886 0.003086 0.006591
9.16361 1.87788 0.71321 0.001284 -0.004207 0.005304
13.28857 2.66640 1.64426 0.000090 -0.002828 0.000982
0.48760 1.84188 12.88558 -0.006910 0.000200 -0.000761
8.97579 4.04619 1.18048 -0.003511 -0.002853 -0.004314
7.05161 5.21507 2.22332 0.000224 -0.001590 -0.001393
8.49341 4.11749 6.12345 0.000748 0.003469 -0.008823
10.40373 2.89107 5.06996 0.000504 -0.002181 0.001903
7.26315 9.05974 7.22333 -0.009067 -0.001756 0.003910
3.14068 6.11401 7.15436 0.005558 0.001149 -0.003071
1.12915 10.08338 9.28358 -0.002099 0.003464 0.007964
13.42989 12.07353 9.93957 0.003862 -0.000966 -0.000533
3.58665 0.33643 11.54774 0.007398 -0.009309 0.003241
4.76127 11.62130 11.04406 -0.012254 -0.013353 -0.004569
13.24151 3.35887 11.22642 0.001652 -0.008008 -0.006212
11.51703 3.40846 9.43254 -0.002192 0.002274 0.001442
1.17790 4.97807 6.91635 -0.001563 -0.004544 -0.007684
2.91646 4.38542 8.57372 0.004457 0.001560 -0.005564
11.82641 7.24326 3.71561 -0.000322 -0.001649 -0.003154
9.73986 8.38145 8.21668 0.000021 -0.000360 -0.006551
7.79659 10.59031 2.45028 0.001357 0.002454 0.003169
6.36635 12.48399 1.72805 0.008466 -0.000341 0.014645
7.84509 1.44764 5.00304 0.006596 -0.007079 0.002171
9.29085 12.95138 5.73230 -0.005166 -0.006018 -0.013363
3.99919 2.70432 3.03473 -0.000205 0.007686 -0.006984
2.82401 3.44345 0.95442 0.004904 -0.002905 -0.003304
5.87649 1.53129 12.04830 -0.007807 0.000781 0.009634
7.06977 0.86755 0.62442 -0.000082 0.001909 -0.002008
11.27334 6.59424 10.34212 0.004879 0.001631 0.007613
3.75029 2.86015 12.19444 -0.000388 -0.001482 0.002181
-----------------------------------------------------------------------------------
total drift: -0.030922 -0.037006 0.032227
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4191946493 eV
energy without entropy= -1428.4673133694 energy(sigma->0) = -1428.43523422
d Force = 0.3526152E-03[ 0.234E-03, 0.471E-03] d Energy = 0.3622002E-03-0.958E-05
d Force = 0.6060995E+00[ 0.605E+00, 0.607E+00] d Ewald = 0.6060998E+00-0.285E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000362 1 .order -0.000353 -0.000471 -0.000234
(g-gl).g = 0.104E-02 g.g = 0.178E-02 gl.gl = 0.261E-02
g(Force) = 0.178E-02 g(Stress)= 0.000E+00 ortho = 0.206E-03
gamma = 0.39741
trial = 0.25356
opt step = 0.50347 (harmonic = 0.50347) maximal distance =0.00113151
next E = -1428.419300 (d E = -0.00047)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.8437251E-05 (-0.4618715E-02)
number of electron 692.0000021 magnetization
augmentation part 29.5178043 magnetization
free energy = -0.142841921167E+04 energy without entropy= -0.142846742403E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.7704980E-04 (-0.1041227E-03)
number of electron 692.0000021 magnetization
augmentation part 29.5176155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9826
0.9826
free energy = -0.142841928872E+04 energy without entropy= -0.142846755259E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) : 0.7957307E-05 (-0.3088067E-05)
number of electron 692.0000021 magnetization
augmentation part 29.5176155 magnetization
free energy = -0.142841928076E+04 energy without entropy= -0.142846757082E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1045 2 -55.1902 3 -55.2101 4 -57.1283 5 -55.0500
6 -55.2559 7 -55.2706 8 -55.1570 9 -57.1945 10 -57.2169
11 -55.3067 12 -54.3913 13 -54.2721 14 -55.8228 15 -54.3265
16 -54.4417 17 -55.6337 18 -54.2172 19 -54.3154 20 -55.3567
21 -54.3709 22 -54.2081 23 -57.3748 24 -55.4894 25 -55.4855
26 -57.4238 27 -55.3883 28 -55.4957 29 -55.4610 30 -55.3087
31 -57.3565 32 -57.4011 33 -55.2727 34 -54.0746 35 -54.0302
36 -55.3881 37 -53.8364 38 -54.1030 39 -55.5323 40 -54.0992
41 -54.2677 42 -55.2155 43 -54.2281 44 -54.0857 45 -57.2671
46 -55.2937 47 -55.3729 48 -57.2603 49 -55.2409 50 -55.4490
51 -55.2149 52 -55.1616 53 -56.9044 54 -57.4576 55 -55.3312
56 -54.1623 57 -54.2524 58 -55.6575 59 -54.1357 60 -54.2308
61 -55.9387 62 -54.3420 63 -54.5204 64 -55.3627 65 -54.6301
66 -54.4727 67 -57.1747 68 -55.3474 69 -55.3514 70 -57.2436
71 -55.1928 72 -55.2959 73 -55.3398 74 -55.2715 75 -57.2841
76 -57.1296 77 -55.2671 78 -54.1298 79 -54.1836 80 -55.7078
81 -54.0933 82 -54.1501 83 -56.4114 84 -54.9804 85 -54.9739
86 -55.9937 87 -55.1448 88 -54.5821 89 -57.8299 90 -55.5585
91 -55.5644 92 -57.6732 93 -55.3704 94 -55.3982 95 -55.3800
96 -55.3616 97 -57.3065 98 -57.2488 99 -55.4032 100 -54.5004
101 -54.3873 102 -55.8142 103 -54.2666 104 -54.4791 105 -55.4138
106 -53.7423 107 -53.8080 108 -53.6082 109 -53.9387 110 -54.0037
111 -70.2325 112 -70.5678 113 -70.8606 114 -70.8236 115 -70.6506
116 -70.5309 117 -70.5547 118 -70.6510 119 -71.1403 120 -70.7549
121 -77.2261 122 -75.8007 123 -75.7716 124 -75.9008 125 -75.9578
126 -76.8205 127 -76.0502 128 -76.1482 129 -76.1015 130 -76.1067
131 -77.2637 132 -76.0468 133 -75.8969 134 -75.4885 135 -75.7176
136 -77.1633 137 -75.8055 138 -75.9841 139 -75.9736 140 -75.8400
141 -77.0858 142 -76.6599 143 -76.3973 144 -76.0262 145 -75.9401
146 -37.9085 147 -38.0646 148 -37.5777 149 -37.5928 150 -37.7170
151 -37.7210 152 -37.4460 153 -37.4626 154 -37.7135 155 -37.6136
156 -38.3666 157 -38.1703 158 -37.2345 159 -37.3712 160 -36.9164
161 -37.2387 162 -37.2945 163 -37.3794 164 -37.5344 165 -37.3971
166 -38.2470 167 -38.0759 168 -37.2034 169 -37.6799 170 -37.3695
171 -37.3934 172 -37.5825 173 -37.6846 174 -37.9962 175 -37.8316
176 -38.1342 177 -38.2262 178 -37.2327 179 -37.6407 180 -37.3317
181 -37.1623 182 -37.8295 183 -38.0662 184 -38.1507 185 -37.7081
186 -38.2900 187 -38.3260 188 -37.6596 189 -37.6980 190 -37.5534
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3842.91612 -19.31584 -2984.43584 -190.42379 2248.37142 1106.38021
Hartree 5960.77721 9590.44477 6503.68897 -319.58998 1146.21163 198.57299
E(xc) -2772.89496 -2775.02006 -2772.52016 1.03421 5.77508 4.86873
Local -10755.48834-18305.18647-12214.67682 537.86642 -3323.43118 -1225.62761
n-local -1260.29899 -1259.11245 -1258.38584 -8.09719 -0.10612 -5.11219
augment 137.01704 139.30067 140.79119 -0.39906 2.29349 0.23928
Kinetic 11610.52650 11711.06721 11664.02812 -19.22456 -80.21149 -75.08321
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4601201 -13.0046298 -16.6928290 1.1660420 -1.0971678 4.2382054
in kB -12.1603966 -8.5666537 -10.9962135 0.7681170 -0.7227470 2.7918702
external PRESSURE = -10.5744213 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.287E+02 -.351E+02 -.116E+02 -.320E+02 0.393E+02 0.139E+02 0.333E+01 -.423E+01 -.228E+01 0.202E-03 0.188E-03 -.197E-03
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0.392E+02 -.227E+02 0.251E+01 -.433E+02 0.261E+02 -.507E+01 0.414E+01 -.336E+01 0.256E+01 0.139E-03 -.565E-03 -.157E-03
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0.321E+02 -.242E+02 0.334E+02 -.323E+02 0.289E+02 -.372E+02 0.249E+00 -.467E+01 0.374E+01 -.742E-03 0.933E-04 0.400E-03
0.403E+02 -.270E+02 0.351E+02 -.447E+02 0.275E+02 -.390E+02 0.437E+01 -.592E+00 0.393E+01 -.117E-03 -.203E-03 0.639E-04
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0.481E+02 0.325E+02 -.607E+01 -.528E+02 -.361E+02 0.629E+01 0.469E+01 0.360E+01 -.220E+00 -.421E-03 -.226E-03 -.837E-04
0.657E+02 0.179E+02 0.124E+02 -.699E+02 -.200E+02 -.162E+02 0.416E+01 0.217E+01 0.376E+01 0.220E-03 0.441E-03 0.132E-03
0.654E+02 0.126E+02 -.855E+01 -.710E+02 -.129E+02 0.101E+02 0.557E+01 0.238E+00 -.156E+01 -.143E-04 0.500E-04 -.224E-03
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0.114E+02 -.710E+01 0.420E+02 -.106E+02 0.741E+01 -.479E+02 -.781E+00 -.313E+00 0.589E+01 -.709E-04 -.192E-03 -.148E-03
0.483E+02 -.339E+02 0.471E+02 -.521E+02 0.368E+02 -.504E+02 0.385E+01 -.281E+01 0.331E+01 0.193E-03 0.136E-03 0.322E-03
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0.555E+02 0.316E+02 0.189E+02 -.604E+02 -.350E+02 -.190E+02 0.487E+01 0.337E+01 0.126E+00 0.130E-03 -.718E-03 0.485E-03
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0.477E+02 0.297E+02 0.117E+02 -.536E+02 -.297E+02 -.125E+02 0.589E+01 0.327E-01 0.840E+00 -.584E-03 0.677E-03 -.785E-04
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0.379E+02 0.217E+02 0.612E+02 -.414E+02 -.224E+02 -.658E+02 0.352E+01 0.629E+00 0.463E+01 0.100E-02 -.141E-03 0.106E-03
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0.565E+02 0.228E+01 0.320E+02 -.620E+02 -.412E+01 -.363E+02 0.556E+01 0.185E+01 0.433E+01 -.633E-03 -.298E-03 -.613E-03
0.901E+01 -.177E+02 0.176E+02 -.119E+02 0.195E+02 -.224E+02 0.291E+01 -.181E+01 0.486E+01 0.452E-03 0.304E-04 -.310E-03
-----------------------------------------------------------------------------------------------
0.828E+01 0.559E+01 0.606E+02 0.343E-12 -.426E-12 -.153E-11 -.832E+01 -.566E+01 -.606E+02 0.720E-02 0.353E-01 0.967E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59106 5.95595 11.87480 -0.001797 0.002414 -0.002118
0.29087 6.64939 12.46928 -0.002935 -0.011412 0.002351
0.38288 7.92234 11.88871 -0.007621 -0.004636 -0.003441
12.77447 8.03927 10.85637 -0.000549 0.005679 -0.001831
1.30986 8.86274 12.32336 0.001527 0.001497 -0.002163
2.12428 8.44332 13.36876 -0.009519 0.000630 -0.007318
2.04654 7.16003 0.45823 0.001932 0.000413 0.005120
1.13278 6.21174 0.01578 -0.009671 -0.003207 -0.002939
2.89699 7.12564 1.67507 -0.005478 0.026413 -0.024891
3.02104 9.27041 0.73955 -0.003941 -0.024048 0.003859
3.65905 9.01732 3.10598 0.008367 0.012522 0.011982
4.59400 10.04065 3.25161 -0.018247 -0.019935 0.003504
4.67617 10.74748 4.45217 -0.018165 -0.017792 0.005879
3.81840 10.40883 5.49739 -0.004212 -0.013350 -0.025239
2.88607 9.37287 5.35864 0.019767 0.010482 -0.024741
2.80627 8.67805 4.16602 -0.000357 -0.000090 -0.000996
4.46314 12.20139 7.01806 -0.013142 -0.003357 -0.001086
5.85131 12.29972 7.04394 0.009520 -0.011381 -0.002886
6.43766 0.02335 7.61605 -0.007929 0.006593 0.002856
5.62845 1.03122 8.14249 0.001537 0.000458 0.004629
4.23529 0.93994 8.07292 0.003918 0.001183 0.002199
3.65694 13.22317 7.50544 0.002880 0.000566 0.002021
7.17916 2.04656 9.84273 -0.004741 0.001323 0.002292
7.29932 3.41411 10.41684 0.008439 0.003263 0.013609
6.34207 4.23104 9.80699 0.004237 -0.014631 -0.002689
5.65909 3.43938 8.76203 0.022960 -0.004387 0.018181
6.13447 5.55872 10.16565 0.002392 0.010363 0.003125
7.00337 6.03599 11.13859 -0.004322 -0.001225 -0.012061
7.98190 5.22737 11.72290 -0.004079 0.029036 0.004163
8.15535 3.88557 11.40605 -0.002743 -0.009620 -0.003200
8.83527 6.07884 12.57825 0.015686 -0.012523 0.010948
7.19658 7.42728 11.62579 -0.010987 0.016287 -0.010046
9.26167 8.53297 12.56218 -0.000444 0.007258 -0.001312
10.26711 8.47155 0.06211 -0.001060 -0.006375 0.000622
11.26497 9.43577 0.08323 0.004393 0.009848 -0.003032
11.23735 10.48605 12.64030 0.008769 -0.006033 0.006339
10.20255 10.59031 11.71176 0.011865 0.015114 -0.009960
9.21496 9.61247 11.66510 0.009244 -0.008759 0.004087
12.59147 11.92152 0.42159 -0.002148 -0.000691 -0.001012
0.45928 12.04971 0.79985 0.010196 -0.001413 -0.005900
0.77589 12.44133 2.10609 0.008864 0.004299 0.006186
13.21445 12.73900 2.99665 0.002747 -0.005947 0.002319
11.88066 12.71451 2.56598 0.004042 0.004499 0.002017
11.56412 12.29198 1.29159 0.005735 -0.000325 -0.002571
12.55909 12.25533 5.28822 -0.014608 -0.023792 -0.007756
12.61228 12.96753 6.56913 -0.002085 0.004213 0.008685
0.19841 0.48103 6.50719 0.002073 -0.006735 -0.008366
0.68248 0.53484 5.08319 0.004485 -0.002219 0.012704
0.62088 1.16578 7.64336 -0.001489 -0.005522 0.007334
13.32126 0.96136 8.79189 0.003682 0.007174 -0.000814
12.15325 0.20365 8.76259 0.006745 0.003907 0.001027
11.78637 12.82716 7.67250 -0.004784 -0.000910 -0.002842
11.45353 0.31247 10.05365 -0.014879 -0.004302 0.003716
0.04848 1.48717 10.20806 0.006219 -0.010085 -0.003534
11.92322 1.46397 12.21807 0.005420 0.001512 -0.002575
10.57416 1.47448 12.61723 -0.005082 -0.004591 -0.007280
10.21115 1.91733 0.41683 0.001411 -0.001092 0.000005
11.18495 2.38165 1.30238 -0.001173 0.002012 0.004374
12.52958 2.34907 0.92731 -0.001856 0.001630 0.005396
12.90036 1.88112 13.14136 0.007595 -0.003051 -0.005604
9.79108 3.36815 3.06221 0.006744 -0.003510 -0.004585
8.84171 4.00717 2.25763 0.004375 -0.004077 0.007331
7.77094 4.68273 2.84737 -0.004166 0.003893 -0.000842
7.64057 4.72344 4.23334 -0.009333 -0.000503 -0.001901
8.58648 4.06959 5.03559 -0.003532 0.005390 -0.000428
9.65169 3.39091 4.45780 -0.000761 0.002979 -0.001779
5.40418 5.34340 5.39460 -0.010202 0.004967 0.003952
5.12903 6.48187 6.34419 -0.008087 -0.004474 -0.000393
6.23900 7.33533 6.33881 -0.004560 -0.010848 -0.008352
7.18165 6.85081 5.30839 -0.028143 -0.005486 0.014913
6.38854 8.40894 7.21276 -0.006214 0.001224 0.005199
5.32057 8.60935 8.07542 0.004118 0.001995 -0.010630
4.16555 7.82565 8.03120 -0.000469 0.012606 0.006271
4.03680 6.72968 7.17601 0.005036 -0.003894 -0.012755
3.16513 8.44344 8.94669 0.009181 0.005741 -0.000614
5.12293 9.70444 9.05371 -0.011073 -0.004207 -0.001220
3.06250 10.73005 10.02526 0.010821 0.003517 0.001208
1.70009 10.88355 9.74737 0.000465 -0.005152 -0.002193
1.02824 12.04958 10.10133 0.012374 -0.002314 0.002530
1.73222 13.12657 10.64646 -0.008318 -0.012107 -0.007997
3.06202 12.93393 11.03360 -0.005017 -0.000199 0.006898
3.72140 11.73827 10.75102 -0.018063 -0.010083 -0.003090
1.49972 3.63511 10.05675 0.000466 -0.000958 0.001541
0.09925 3.05968 10.21552 -0.002995 0.002249 0.004370
12.57307 3.57826 9.22817 -0.004203 -0.001733 0.000354
12.97008 4.27737 8.14062 0.002848 0.005784 -0.007628
0.90701 4.50483 7.86017 -0.003015 -0.007026 0.004343
1.86463 4.16920 8.75432 0.004619 -0.004019 -0.004661
11.07732 5.82721 7.92579 0.008280 0.011034 -0.020231
10.87353 6.95422 7.01217 -0.000581 -0.008064 -0.008880
11.51862 6.66839 5.79953 -0.009482 0.001524 -0.000908
12.30423 5.42358 5.98585 0.017540 -0.015650 -0.016828
11.39390 7.49334 4.68469 -0.000487 -0.010895 0.000058
10.63541 8.63854 4.90059 -0.010316 0.013189 0.003341
10.11363 8.97186 6.15263 -0.004605 -0.004663 0.002506
10.19074 8.13660 7.25429 0.000314 -0.000271 0.002419
9.33472 10.21790 6.02758 0.019804 -0.030001 -0.024557
10.10098 9.62055 3.92185 -0.002686 0.000934 -0.002094
8.61379 11.64627 4.14548 0.005538 0.001584 0.008988
7.81781 11.53025 3.00190 -0.004246 0.004694 -0.002221
7.02189 12.59959 2.59056 0.000686 -0.006938 0.000244
7.02565 0.38256 3.33813 -0.005950 0.005488 -0.000164
7.86376 0.51073 4.45061 0.001390 0.010314 0.012973
8.66028 12.85645 4.85019 -0.012184 -0.004078 -0.011537
5.57759 1.73361 1.94153 -0.000990 0.002195 -0.012928
4.38660 2.45681 2.04529 0.004744 0.003162 -0.004965
3.74429 2.86243 0.87851 -0.003634 0.006097 0.000840
4.27037 2.53965 13.09464 0.000666 -0.006525 0.002455
5.45710 1.81095 13.01542 -0.001249 0.002694 -0.001993
6.13104 1.41513 0.69906 -0.008410 0.007462 0.006230
12.05538 6.84739 10.95472 0.001204 -0.000726 0.002724
3.40262 8.44218 1.83141 -0.004352 -0.005168 -0.006383
6.19201 2.13984 8.82711 0.007460 0.014046 0.010339
8.39626 7.41632 12.38076 -0.001282 -0.008607 -0.013228
13.39344 12.95100 4.39512 0.007383 0.001234 -0.002321
12.28010 1.04861 10.90202 0.001932 0.000127 0.006522
6.71356 5.59957 4.88646 0.004661 0.006936 -0.002427
3.76683 9.60744 9.49086 0.005359 -0.008808 -0.007251
12.04555 4.99142 7.33048 -0.011002 0.016545 0.002400
9.31028 10.53019 4.66516 -0.005636 0.005601 0.003459
3.77971 11.02881 6.72003 0.005309 0.019640 0.018330
12.16029 4.83764 12.12535 -0.004837 -0.008980 -0.001273
12.53694 8.94315 10.06725 0.000298 -0.013300 0.004954
3.09039 6.19585 2.44265 0.008521 -0.017240 0.017433
3.32829 10.44369 0.60256 0.011265 0.013438 -0.004730
12.26796 11.42912 12.63432 0.005957 0.001859 0.001679
7.75033 1.02705 10.18817 0.005541 -0.004405 0.013948
4.80383 3.81787 7.97334 -0.005030 0.006319 -0.011405
9.75780 5.71646 13.29112 -0.029080 0.011556 -0.012668
6.48770 8.39959 11.41168 0.003445 -0.010493 0.005299
10.94013 2.75641 2.61518 -0.001562 0.002482 0.002782
11.94737 11.22317 5.04499 0.018026 0.025056 0.007382
1.51500 1.26895 4.58358 0.007642 0.000650 -0.006784
10.33838 13.26104 10.29698 0.025234 0.013784 -0.007343
2.26469 3.71443 11.02469 -0.005395 -0.000586 -0.007513
1.22991 1.00899 10.85229 0.000402 0.002705 -0.003130
4.70612 4.39359 5.10647 -0.002505 -0.001092 -0.004762
8.17735 7.41007 4.87044 0.008190 0.007799 -0.007619
2.02692 8.04068 9.15755 -0.002361 -0.002116 0.004369
5.93246 10.54796 9.39135 0.013283 0.004053 0.004191
6.19775 1.45359 3.14539 0.003165 -0.005503 -0.002351
10.52464 5.62048 9.00466 -0.004053 0.004814 0.005938
13.05711 4.86158 5.20915 -0.024399 0.012712 0.014881
8.77689 10.83410 6.93174 -0.016253 0.023130 0.034471
10.24218 9.63867 2.71399 0.001333 0.003135 0.001181
1.35235 9.87103 11.91666 0.003273 -0.017760 0.006754
1.03460 5.22627 0.47224 -0.003741 0.008760 -0.001993
5.23203 10.31348 2.41346 -0.006408 -0.008638 0.009847
5.38591 11.56582 4.55304 0.006879 0.010791 0.002016
2.20642 9.15472 6.18243 -0.009055 0.000610 0.005574
2.06283 7.89055 4.04363 0.004508 0.005015 0.003308
6.49024 11.49196 6.69402 0.000229 0.007077 0.008078
7.52187 0.07703 7.70387 -0.014972 0.005080 -0.001120
3.61555 1.72304 8.50357 0.002493 -0.001378 -0.004503
2.57927 13.08070 7.49938 0.009407 0.000979 0.008281
5.37515 6.17892 9.69214 0.005509 0.006014 0.004817
8.93476 3.27690 11.86485 -0.010538 -0.001460 0.002942
10.28353 7.66567 0.78782 0.001976 0.009899 -0.002521
12.04266 9.38940 0.84431 -0.009099 0.005965 -0.003451
10.16466 11.43525 11.02710 -0.000416 -0.004469 0.000464
8.41336 9.70218 10.93247 0.008570 -0.009242 0.008158
1.25697 11.79240 0.10356 0.009280 -0.001342 -0.001254
1.81739 12.47093 2.42813 -0.001831 0.003323 -0.003990
11.08161 13.00245 3.24894 0.009699 0.001859 -0.006372
10.52513 12.22194 0.97326 0.002163 0.001530 -0.002610
1.48817 1.82333 7.61374 0.001902 -0.000641 0.002533
10.92086 12.16236 7.70237 0.006226 0.008796 -0.001664
9.80802 1.10082 11.93987 0.002671 0.005230 0.009955
9.16359 1.87769 0.71338 0.001382 -0.004437 0.004979
13.28868 2.66628 1.64425 -0.002166 -0.003537 -0.000370
0.48758 1.84170 12.88554 -0.011762 0.000724 0.001026
8.97580 4.04609 1.18042 -0.002704 -0.002857 -0.008268
7.05153 5.21487 2.22301 0.001730 -0.002525 0.000507
8.49334 4.11749 6.12322 0.000779 0.003532 -0.007754
10.40372 2.89123 5.06998 0.003227 -0.004014 0.003710
7.26298 9.05952 7.22323 -0.008222 -0.000518 0.004465
3.14054 6.11400 7.15412 -0.000328 -0.002492 -0.002708
1.12913 10.08337 9.28370 -0.002633 -0.000159 0.006155
13.42985 12.07336 9.93955 0.003229 -0.002010 -0.000955
3.58675 0.33618 11.54796 0.006070 -0.009983 0.002628
4.76105 11.62118 11.04439 -0.006029 -0.014488 -0.003071
13.24185 3.35873 11.22649 0.001631 -0.007512 -0.006252
11.51714 3.40844 9.43290 -0.000611 0.002247 0.001535
1.17786 4.97773 6.91614 -0.001355 -0.002763 -0.011478
2.91657 4.38557 8.57347 0.001928 0.000158 -0.004375
11.82632 7.24312 3.71547 -0.000943 -0.000897 -0.002703
9.74003 8.38118 8.21665 -0.000597 0.000437 -0.006134
7.79630 10.59052 2.45030 0.002323 0.004439 0.005456
6.36621 12.48417 1.72810 0.012687 0.000708 0.020943
7.84510 1.44795 5.00310 0.005741 -0.009419 0.000099
9.29064 12.95183 5.73216 -0.000616 -0.004955 -0.006649
3.99903 2.70487 3.03445 -0.001380 0.008543 -0.003431
2.82390 3.44365 0.95415 0.002657 -0.001409 -0.002174
5.87618 1.53123 12.04826 -0.009410 0.002078 0.010822
7.06965 0.86788 0.62443 0.000863 0.001195 -0.003423
11.27316 6.59419 10.34210 0.008025 0.002821 0.010179
3.75005 2.86004 12.19436 -0.003743 0.000305 -0.001015
-----------------------------------------------------------------------------------
total drift: -0.027763 -0.036532 0.030846
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4192807579 eV
energy without entropy= -1428.4675708215 energy(sigma->0) = -1428.43537745
d Force = 0.9715206E-04[-0.363E-04, 0.231E-03] d Energy = 0.8610866E-04 0.110E-04
d Force = 0.5960908E+00[ 0.595E+00, 0.597E+00] d Ewald = 0.5960906E+00 0.225E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1643618E-03 (-0.3269731E-02)
number of electron 692.0000020 magnetization
augmentation part 29.5179569 magnetization
free energy = -0.142841945308E+04 energy without entropy= -0.142846774653E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.5238715E-04 (-0.6746871E-04)
number of electron 692.0000020 magnetization
augmentation part 29.5176968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9879
0.9879
free energy = -0.142841950546E+04 energy without entropy= -0.142846780913E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) : 0.4259287E-05 (-0.1771027E-05)
number of electron 692.0000020 magnetization
augmentation part 29.5176968 magnetization
free energy = -0.142841950120E+04 energy without entropy= -0.142846781131E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1039 2 -55.1900 3 -55.2098 4 -57.1280 5 -55.0498
6 -55.2555 7 -55.2703 8 -55.1570 9 -57.1936 10 -57.2164
11 -55.3067 12 -54.3906 13 -54.2717 14 -55.8223 15 -54.3261
16 -54.4410 17 -55.6340 18 -54.2175 19 -54.3155 20 -55.3572
21 -54.3710 22 -54.2082 23 -57.3751 24 -55.4899 25 -55.4861
26 -57.4238 27 -55.3886 28 -55.4959 29 -55.4613 30 -55.3088
31 -57.3570 32 -57.4012 33 -55.2727 34 -54.0749 35 -54.0304
36 -55.3885 37 -53.8370 38 -54.1031 39 -55.5327 40 -54.0995
41 -54.2679 42 -55.2158 43 -54.2285 44 -54.0860 45 -57.2678
46 -55.2937 47 -55.3730 48 -57.2601 49 -55.2409 50 -55.4490
51 -55.2148 52 -55.1616 53 -56.9051 54 -57.4576 55 -55.3314
56 -54.1626 57 -54.2528 58 -55.6575 59 -54.1358 60 -54.2308
61 -55.9388 62 -54.3423 63 -54.5206 64 -55.3631 65 -54.6302
66 -54.4729 67 -57.1746 68 -55.3477 69 -55.3518 70 -57.2436
71 -55.1929 72 -55.2960 73 -55.3400 74 -55.2715 75 -57.2837
76 -57.1291 77 -55.2670 78 -54.1295 79 -54.1835 80 -55.7077
81 -54.0933 82 -54.1496 83 -56.4116 84 -54.9805 85 -54.9740
86 -55.9938 87 -55.1446 88 -54.5822 89 -57.8296 90 -55.5588
91 -55.5647 92 -57.6737 93 -55.3706 94 -55.3988 95 -55.3804
96 -55.3618 97 -57.3061 98 -57.2495 99 -55.4039 100 -54.5009
101 -54.3876 102 -55.8146 103 -54.2670 104 -54.4794 105 -55.4139
106 -53.7421 107 -53.8077 108 -53.6079 109 -53.9384 110 -54.0037
111 -70.2319 112 -70.5704 113 -70.8610 114 -70.8219 115 -70.6502
116 -70.5306 117 -70.5549 118 -70.6511 119 -71.1393 120 -70.7560
121 -77.2255 122 -75.7999 123 -75.7716 124 -75.8989 125 -75.9566
126 -76.8210 127 -76.0503 128 -76.1476 129 -76.1025 130 -76.1070
131 -77.2632 132 -76.0481 133 -75.8967 134 -75.4896 135 -75.7178
136 -77.1631 137 -75.8050 138 -75.9836 139 -75.9729 140 -75.8392
141 -77.0858 142 -76.6595 143 -76.3982 144 -76.0250 145 -75.9408
146 -37.9082 147 -38.0638 148 -37.5768 149 -37.5906 150 -37.7144
151 -37.7207 152 -37.4466 153 -37.4626 154 -37.7143 155 -37.6143
156 -38.3680 157 -38.1718 158 -37.2352 159 -37.3716 160 -36.9178
161 -37.2392 162 -37.2949 163 -37.3792 164 -37.5347 165 -37.3976
166 -38.2474 167 -38.0766 168 -37.2034 169 -37.6803 170 -37.3697
171 -37.3938 172 -37.5826 173 -37.6847 174 -37.9968 175 -37.8323
176 -38.1351 177 -38.2275 178 -37.2334 179 -37.6398 180 -37.3316
181 -37.1620 182 -37.8308 183 -38.0665 184 -38.1505 185 -37.7078
186 -38.2902 187 -38.3270 188 -37.6598 189 -37.6982 190 -37.5550
191 -37.7763 192 -36.8356 193 -37.0015 194 -37.2933 195 -37.5354
196 -39.8133 197 -36.7753
E-fermi : -0.3418 XC(G=0): -7.3934 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9485 2.00000
2 -22.6621 2.00000
3 -22.6376 2.00000
4 -22.5882 2.00000
5 -22.5845 2.00000
6 -22.5313 2.00000
7 -22.5228 2.00000
8 -22.4953 2.00000
9 -22.4180 2.00000
10 -22.3997 2.00000
11 -22.3597 2.00000
12 -22.3548 2.00000
13 -22.3095 2.00000
14 -22.2484 2.00000
15 -22.1820 2.00000
16 -22.0577 2.00000
17 -22.0395 2.00000
18 -21.9358 2.00000
19 -21.8848 2.00000
20 -21.8506 2.00000
21 -21.8380 2.00000
22 -21.8157 2.00000
23 -21.7566 2.00000
24 -21.6972 2.00000
25 -21.4532 2.00000
26 -20.2391 2.00000
27 -19.9108 2.00000
28 -19.8457 2.00000
29 -19.8369 2.00000
30 -19.7357 2.00000
31 -19.6982 2.00000
32 -19.6902 2.00000
33 -19.6606 2.00000
34 -19.6144 2.00000
35 -19.3385 2.00000
36 -18.1256 2.00000
37 -18.0604 2.00000
38 -17.9311 2.00000
39 -17.8937 2.00000
40 -17.7050 2.00000
41 -17.2442 2.00000
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43 -17.0731 2.00000
44 -16.9332 2.00000
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46 -16.8003 2.00000
47 -16.7239 2.00000
48 -16.6464 2.00000
49 -16.5478 2.00000
50 -16.3557 2.00000
51 -15.9790 2.00000
52 -15.9097 2.00000
53 -15.8178 2.00000
54 -15.7080 2.00000
55 -15.5761 2.00000
56 -15.3220 2.00000
57 -15.2378 2.00000
58 -15.2111 2.00000
59 -15.0323 2.00000
60 -14.9622 2.00000
61 -14.9467 2.00000
62 -14.7380 2.00000
63 -14.7058 2.00000
64 -14.6764 2.00000
65 -14.3792 2.00000
66 -14.2936 2.00000
67 -14.2525 2.00000
68 -14.1798 2.00000
69 -14.1516 2.00000
70 -14.1309 2.00000
71 -14.0422 2.00000
72 -13.9878 2.00000
73 -13.9426 2.00000
74 -13.9314 2.00000
75 -13.8817 2.00000
76 -13.8225 2.00000
77 -13.6641 2.00000
78 -13.5968 2.00000
79 -13.4438 2.00000
80 -13.3335 2.00000
81 -12.9967 2.00000
82 -12.8723 2.00000
83 -12.8459 2.00000
84 -12.7439 2.00000
85 -12.6128 2.00000
86 -12.5217 2.00000
87 -12.5100 2.00000
88 -12.4559 2.00000
89 -12.3987 2.00000
90 -12.2388 2.00000
91 -12.1290 2.00000
92 -11.9607 2.00000
93 -11.9248 2.00000
94 -11.6970 2.00000
95 -11.6653 2.00000
96 -11.5733 2.00000
97 -11.4194 2.00000
98 -11.4028 2.00000
99 -11.2754 2.00000
100 -11.1681 2.00000
101 -11.1298 2.00000
102 -11.0242 2.00000
103 -10.9988 2.00000
104 -10.9548 2.00000
105 -10.9309 2.00000
106 -10.8555 2.00000
107 -10.7910 2.00000
108 -10.6435 2.00000
109 -10.6080 2.00000
110 -10.5220 2.00000
111 -10.5002 2.00000
112 -10.4821 2.00000
113 -10.3728 2.00000
114 -10.3308 2.00000
115 -10.2881 2.00000
116 -10.2272 2.00000
117 -10.2205 2.00000
118 -10.1565 2.00000
119 -10.1365 2.00000
120 -10.0561 2.00000
121 -10.0077 2.00000
122 -9.9587 2.00000
123 -9.8726 2.00000
124 -9.7522 2.00000
125 -9.6647 2.00000
126 -9.5243 2.00000
127 -9.4220 2.00000
128 -9.3720 2.00000
129 -9.2775 2.00000
130 -9.1698 2.00000
131 -9.1321 2.00000
132 -9.0708 2.00000
133 -9.0508 2.00000
134 -8.9971 2.00000
135 -8.9036 2.00000
136 -8.8136 2.00000
137 -8.7717 2.00000
138 -8.7543 2.00000
139 -8.7388 2.00000
140 -8.6601 2.00000
141 -8.6505 2.00000
142 -8.4200 2.00000
143 -8.3551 2.00000
144 -8.3013 2.00000
145 -8.2357 2.00000
146 -8.0979 2.00000
147 -8.0609 2.00000
148 -8.0355 2.00000
149 -7.9741 2.00000
150 -7.8625 2.00000
151 -7.8199 2.00000
152 -7.8028 2.00000
153 -7.7532 2.00000
154 -7.7427 2.00000
155 -7.6712 2.00000
156 -7.6272 2.00000
157 -7.5829 2.00000
158 -7.5273 2.00000
159 -7.4850 2.00000
160 -7.3800 2.00000
161 -7.3457 2.00000
162 -7.3001 2.00000
163 -7.2569 2.00000
164 -7.1708 2.00000
165 -7.1499 2.00000
166 -7.1119 2.00000
167 -7.0960 2.00000
168 -7.0761 2.00000
169 -7.0721 2.00000
170 -7.0589 2.00000
171 -7.0051 2.00000
172 -6.9839 2.00000
173 -6.9712 2.00000
174 -6.9598 2.00000
175 -6.9191 2.00000
176 -6.8880 2.00000
177 -6.8663 2.00000
178 -6.8437 2.00000
179 -6.8082 2.00000
180 -6.7760 2.00000
181 -6.7663 2.00000
182 -6.7498 2.00000
183 -6.6998 2.00000
184 -6.6923 2.00000
185 -6.6419 2.00000
186 -6.6376 2.00000
187 -6.6134 2.00000
188 -6.5921 2.00000
189 -6.5412 2.00000
190 -6.5270 2.00000
191 -6.4735 2.00000
192 -6.4307 2.00000
193 -6.4121 2.00000
194 -6.3918 2.00000
195 -6.3519 2.00000
196 -6.3321 2.00000
197 -6.3279 2.00000
198 -6.3097 2.00000
199 -6.2892 2.00000
200 -6.2430 2.00000
201 -6.2250 2.00000
202 -6.1813 2.00000
203 -6.1473 2.00000
204 -6.1333 2.00000
205 -6.1018 2.00000
206 -6.0751 2.00000
207 -6.0647 2.00000
208 -6.0519 2.00000
209 -6.0039 2.00000
210 -5.9853 2.00000
211 -5.9591 2.00000
212 -5.9486 2.00000
213 -5.9035 2.00000
214 -5.8966 2.00000
215 -5.8688 2.00000
216 -5.8628 2.00000
217 -5.8448 2.00000
218 -5.8188 2.00000
219 -5.8086 2.00000
220 -5.7763 2.00000
221 -5.7518 2.00000
222 -5.7241 2.00000
223 -5.7069 2.00000
224 -5.6630 2.00000
225 -5.6429 2.00000
226 -5.6330 2.00000
227 -5.5913 2.00000
228 -5.5696 2.00000
229 -5.5272 2.00000
230 -5.5019 2.00000
231 -5.4855 2.00000
232 -5.4699 2.00000
233 -5.4662 2.00000
234 -5.4142 2.00000
235 -5.4063 2.00000
236 -5.3504 2.00000
237 -5.3276 2.00000
238 -5.3066 2.00000
239 -5.2795 2.00000
240 -5.2582 2.00000
241 -5.2349 2.00000
242 -5.2062 2.00000
243 -5.1879 2.00000
244 -5.1568 2.00000
245 -5.1349 2.00000
246 -5.1252 2.00000
247 -5.0692 2.00000
248 -5.0543 2.00000
249 -5.0441 2.00000
250 -5.0273 2.00000
251 -5.0078 2.00000
252 -4.9604 2.00000
253 -4.9271 2.00000
254 -4.9168 2.00000
255 -4.8867 2.00000
256 -4.8653 2.00000
257 -4.8014 2.00000
258 -4.7905 2.00000
259 -4.7699 2.00000
260 -4.7356 2.00000
261 -4.7208 2.00000
262 -4.6813 2.00000
263 -4.6464 2.00000
264 -4.5972 2.00000
265 -4.5801 2.00000
266 -4.5151 2.00000
267 -4.4397 2.00000
268 -4.3501 2.00000
269 -4.2944 2.00000
270 -4.2699 2.00000
271 -4.2476 2.00000
272 -4.1004 2.00000
273 -4.0982 2.00000
274 -4.0646 2.00000
275 -4.0352 2.00000
276 -3.9485 2.00000
277 -3.9432 2.00000
278 -3.8209 2.00000
279 -3.7635 2.00000
280 -3.6583 2.00000
281 -3.5594 2.00000
282 -3.5194 2.00000
283 -3.4085 2.00000
284 -3.3977 2.00000
285 -3.3730 2.00000
286 -3.3567 2.00000
287 -3.2217 2.00000
288 -3.0898 2.00000
289 -3.0137 2.00000
290 -2.9401 2.00000
291 -2.8894 2.00000
292 -2.8593 2.00000
293 -2.8277 2.00000
294 -2.8228 2.00000
295 -2.8019 2.00000
296 -2.7656 2.00000
297 -2.7360 2.00000
298 -2.7057 2.00000
299 -2.6949 2.00000
300 -2.6334 2.00000
301 -2.5880 2.00000
302 -2.5790 2.00000
303 -2.5514 2.00000
304 -2.5132 2.00000
305 -2.4650 2.00000
306 -2.4451 2.00000
307 -2.4247 2.00000
308 -2.3428 2.00000
309 -2.3282 2.00000
310 -2.3249 2.00000
311 -2.3063 2.00000
312 -2.2739 2.00000
313 -2.2528 2.00000
314 -2.2387 2.00000
315 -2.1880 2.00000
316 -2.1703 2.00000
317 -2.1391 2.00000
318 -2.0310 2.00000
319 -1.9414 2.00000
320 -1.8900 2.00000
321 -1.8519 2.00000
322 -1.8144 2.00000
323 -1.8019 2.00000
324 -1.7682 2.00000
325 -1.7561 2.00000
326 -1.7426 2.00000
327 -1.7273 2.00000
328 -1.6968 2.00000
329 -1.6420 2.00000
330 -1.5986 2.00000
331 -1.5901 2.00000
332 -1.5165 2.00000
333 -1.5004 2.00000
334 -1.4522 2.00000
335 -1.4467 2.00000
336 -1.4219 2.00000
337 -1.4025 2.00000
338 -1.3622 2.00000
339 -1.3413 2.00000
340 -1.2712 2.00000
341 -1.1580 2.00000
342 -0.8443 2.00219
343 -0.6721 2.04142
344 -0.5952 2.07041
345 -0.5003 1.97605
346 -0.4791 1.90993
347 0.5328 -0.00000
348 0.6352 -0.00000
349 0.8326 -0.00000
350 0.8919 -0.00000
351 1.0700 -0.00000
352 1.1983 -0.00000
353 1.6512 -0.00000
354 1.6741 -0.00000
355 1.8240 -0.00000
356 1.8468 -0.00000
357 1.8956 -0.00000
358 1.9605 -0.00000
359 1.9764 -0.00000
360 2.1608 -0.00000
361 2.2237 -0.00000
362 2.7283 -0.00000
363 2.9665 -0.00000
364 3.0670 -0.00000
365 3.0786 -0.00000
366 3.1257 -0.00000
367 3.2200 -0.00000
368 3.2455 -0.00000
369 3.2765 -0.00000
370 3.3593 -0.00000
371 3.3699 -0.00000
372 3.4124 -0.00000
373 3.4389 -0.00000
374 3.5314 -0.00000
375 3.6026 -0.00000
376 3.6044 -0.00000
377 3.6419 -0.00000
378 3.6672 -0.00000
379 3.7465 -0.00000
380 3.8372 -0.00000
381 3.8727 -0.00000
382 4.0463 -0.00000
383 4.1226 -0.00000
384 4.2306 -0.00000
385 4.4530 -0.00000
386 4.6189 -0.00000
387 4.6464 -0.00000
388 4.6812 -0.00000
389 4.7066 -0.00000
390 4.7267 -0.00000
391 4.7803 -0.00000
392 4.8102 -0.00000
393 4.8513 -0.00000
394 4.8788 -0.00000
395 4.9259 -0.00000
396 4.9955 0.00000
397 5.0133 0.00000
398 5.0392 0.00000
399 5.0608 0.00000
400 5.0840 0.00000
401 5.1066 0.00000
402 5.1534 0.00000
403 5.1619 0.00000
404 5.1918 0.00000
405 5.2803 0.00000
406 5.3082 0.00000
407 5.4408 0.00000
408 5.4868 0.00000
409 5.5347 0.00000
410 5.5949 0.00000
411 5.6741 0.00000
412 5.7393 0.00000
413 5.7734 0.00000
414 5.8678 0.00000
415 5.9483 0.00000
416 6.0167 0.00000
417 6.0574 0.00000
418 6.1595 0.00000
419 6.2141 0.00000
420 6.2448 0.00000
421 6.2875 0.00000
422 6.3448 0.00000
423 6.3974 0.00000
424 6.4305 0.00000
425 6.4479 0.00000
426 6.4985 0.00000
427 6.5859 0.00000
428 6.6336 0.00000
429 6.6625 0.00000
430 6.7411 0.00000
431 6.7741 0.00000
432 6.7926 0.00000
433 6.8051 0.00000
434 6.8542 0.00000
435 6.8623 0.00000
436 6.9214 0.00000
437 6.9542 0.00000
438 6.9869 0.00000
439 7.0054 0.00000
440 7.0582 0.00000
441 7.0730 0.00000
442 7.1036 0.00000
443 7.1469 0.00000
444 7.2037 0.00000
445 7.2101 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
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total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.450 -0.026 -0.316 -0.105 -0.002 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3843.65707 -20.12725 -2983.14859 -190.35062 2248.55187 1106.58829
Hartree 5960.19155 9589.93194 6504.49545 -319.66063 1146.34372 198.67438
E(xc) -2772.90083 -2775.02718 -2772.52316 1.03497 5.77515 4.86894
Local -10754.16919-18303.88593-12216.72387 537.87642 -3323.73342 -1225.90773
n-local -1260.30678 -1259.11379 -1258.39989 -8.10048 -0.10784 -5.11192
augment 137.01701 139.29885 140.79040 -0.39859 2.29259 0.23826
Kinetic 11610.57224 11711.12871 11664.03371 -19.23175 -80.22386 -75.10502
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4355256 -12.9771113 -16.6584057 1.1693054 -1.1018061 4.2451953
in kB -12.1441953 -8.5485262 -10.9735375 0.7702668 -0.7258023 2.7964747
external PRESSURE = -10.5554196 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.827E+01 0.559E+01 0.606E+02 -.241E-11 0.157E-11 -.277E-12 -.831E+01 -.563E+01 -.605E+02 0.128E-01 -.695E-02 -.176E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59090 5.95597 11.87492 -0.004414 -0.000723 -0.003448
0.29068 6.64929 12.46931 -0.000242 -0.012868 0.005978
0.38270 7.92217 11.88869 -0.002727 -0.001671 -0.000689
12.77444 8.03915 10.85647 -0.002975 0.001657 -0.003080
1.30977 8.86249 12.32327 0.005270 0.001572 0.001955
2.12430 8.44311 13.36873 -0.011991 0.001270 -0.010237
2.04657 7.15990 0.45824 -0.002054 -0.001984 0.002481
1.13259 6.21163 0.01582 -0.007334 -0.003246 -0.001361
2.89709 7.12581 1.67498 -0.007646 0.007930 -0.018472
3.02114 9.27000 0.73962 -0.004339 -0.010413 -0.005519
3.65896 9.01708 3.10573 0.009897 0.015024 0.020761
4.59382 10.04030 3.25164 -0.013260 -0.012378 0.006166
4.67610 10.74734 4.45217 -0.019517 -0.018390 0.007345
3.81823 10.40876 5.49743 -0.003132 -0.015492 -0.031019
2.88590 9.37274 5.35846 0.019331 0.010662 -0.023355
2.80623 8.67792 4.16577 -0.001191 0.002774 0.004352
4.46307 12.20138 7.01809 -0.012088 -0.008998 -0.002014
5.85126 12.29954 7.04401 0.007640 -0.008200 -0.002756
6.43747 0.02335 7.61603 -0.002223 0.001234 0.001464
5.62856 1.03127 8.14251 -0.001662 0.003625 0.005588
4.23542 0.93996 8.07296 0.003335 -0.000656 0.001968
3.65699 13.22315 7.50563 0.004056 0.000904 0.001180
7.17914 2.04676 9.84299 -0.003023 -0.002114 0.004928
7.29931 3.41440 10.41716 0.007050 -0.002531 0.009327
6.34217 4.23126 9.80706 0.004136 -0.016469 -0.002881
5.65937 3.43956 8.76204 0.016756 -0.005065 0.011073
6.13453 5.55890 10.16570 0.002164 0.008165 0.001981
7.00331 6.03599 11.13863 -0.000738 0.004003 -0.008095
7.98181 5.22746 11.72316 -0.004113 0.033775 0.005766
8.15528 3.88577 11.40644 -0.005731 -0.012962 -0.006020
8.83523 6.07891 12.57850 0.005386 -0.002913 0.003121
7.19651 7.42737 11.62570 -0.004188 0.012124 -0.004323
9.26177 8.53327 12.56223 -0.000795 -0.000159 -0.001238
10.26725 8.47175 0.06216 -0.002154 -0.003380 -0.000582
11.26514 9.43598 0.08318 0.003523 0.008403 -0.002997
11.23770 10.48619 12.64019 0.007461 -0.005488 0.005415
10.20299 10.59048 11.71157 0.008770 0.011263 -0.009880
9.21537 9.61261 11.66502 0.008454 -0.007781 0.004762
12.59176 11.92155 0.42154 -0.000105 -0.000155 -0.002041
0.45957 12.04979 0.79975 0.010719 -0.000951 -0.003080
0.77615 12.44140 2.10602 0.009888 0.003997 0.008884
13.21475 12.73897 2.99671 0.000462 -0.004599 0.000800
11.88095 12.71463 2.56592 0.004955 0.003338 0.001589
11.56441 12.29210 1.29149 0.005685 0.000085 -0.000181
12.55916 12.25536 5.28824 -0.007246 -0.013766 -0.004109
12.61241 12.96756 6.56918 -0.002735 0.004046 0.007575
0.19859 0.48095 6.50730 0.004669 -0.005558 -0.010778
0.68276 0.53480 5.08329 0.002951 -0.002922 0.012678
0.62112 1.16570 7.64343 -0.003982 -0.006702 0.009408
13.32138 0.96133 8.79194 0.004058 0.008547 -0.002529
12.15323 0.20384 8.76257 0.008864 0.003231 -0.001029
11.78642 12.82733 7.67248 -0.004880 -0.000287 -0.001749
11.45349 0.31270 10.05354 -0.007260 -0.000871 0.003174
0.04859 1.48718 10.20808 0.006335 -0.011090 -0.004870
11.92324 1.46399 12.21799 0.004692 0.001221 -0.001787
10.57418 1.47438 12.61728 -0.006603 -0.004613 -0.007627
10.21112 1.91720 0.41692 0.001776 -0.002069 -0.001872
11.18494 2.38163 1.30236 -0.000747 0.002683 0.008626
12.52955 2.34899 0.92736 -0.000124 0.001659 0.003730
12.90029 1.88106 13.14138 0.009059 -0.002677 -0.005836
9.79110 3.36821 3.06223 0.009914 -0.005750 -0.007773
8.84172 4.00709 2.25753 0.004294 -0.003257 0.008921
7.77094 4.68270 2.84721 -0.005004 0.002975 -0.000138
7.64046 4.72338 4.23321 -0.009349 0.000767 -0.002634
8.58649 4.06964 5.03543 -0.005948 0.005994 -0.000234
9.65174 3.39094 4.45779 -0.001873 0.004325 -0.003110
5.40404 5.34343 5.39451 -0.013007 0.000793 0.001149
5.12877 6.48187 6.34414 -0.004151 -0.006204 -0.003749
6.23878 7.33531 6.33875 -0.003263 -0.012386 -0.010272
7.18145 6.85083 5.30832 -0.020339 -0.003724 0.009232
6.38836 8.40885 7.21273 -0.005348 0.000323 0.003356
5.32040 8.60916 8.07529 0.003897 0.003193 -0.008894
4.16540 7.82547 8.03109 -0.002134 0.015576 0.009048
4.03656 6.72959 7.17588 0.007776 -0.002654 -0.012939
3.16512 8.44328 8.94677 0.005207 0.005132 0.000464
5.12287 9.70415 9.05358 -0.008775 0.002740 0.004012
3.06256 10.72986 10.02537 0.009572 0.000883 0.000248
1.70020 10.88333 9.74741 -0.001784 -0.001606 -0.000736
1.02827 12.04929 10.10137 0.011037 0.001798 0.003191
1.73216 13.12638 10.64648 -0.006237 -0.009935 -0.005934
3.06195 12.93376 11.03382 -0.006592 -0.002120 0.004694
3.72126 11.73805 10.75119 -0.017022 -0.008812 -0.002101
1.49975 3.63513 10.05671 0.004290 0.000593 -0.003007
0.09941 3.05968 10.21554 -0.003022 0.000131 0.005283
12.57317 3.57814 9.22840 -0.005742 0.003266 -0.006263
12.97015 4.27719 8.14070 -0.000332 0.008039 -0.010113
0.90705 4.50462 7.85999 -0.002715 -0.007898 0.006243
1.86473 4.16908 8.75413 0.003768 -0.003602 -0.003561
11.07721 5.82728 7.92563 0.012531 0.002574 -0.015857
10.87339 6.95418 7.01201 0.002044 -0.012886 -0.008623
11.51841 6.66834 5.79937 -0.006424 -0.002635 -0.000607
12.30416 5.42346 5.98563 0.009677 -0.011270 -0.006893
11.39377 7.49323 4.68455 -0.000519 -0.010232 -0.000983
10.63537 8.63846 4.90060 -0.012075 0.015458 -0.000372
10.11359 8.97165 6.15267 -0.004486 -0.000130 -0.003790
10.19079 8.13648 7.25423 -0.002331 0.000701 0.005740
9.33485 10.21767 6.02759 0.010183 -0.017770 -0.014155
10.10092 9.62064 3.92184 -0.000735 -0.001120 -0.002657
8.61385 11.64646 4.14560 0.003218 0.001254 0.008986
7.81780 11.53043 3.00208 -0.005799 0.004718 -0.004248
7.02183 12.59980 2.59079 0.001219 -0.009434 -0.001795
7.02557 0.38280 3.33821 -0.008597 0.008076 -0.001790
7.86362 0.51102 4.45067 0.001518 0.008532 0.011398
8.66011 12.85676 4.85017 -0.009945 -0.008875 -0.011873
5.57748 1.73386 1.94147 -0.002415 0.004163 -0.015314
4.38651 2.45719 2.04515 0.005747 0.001192 -0.004972
3.74413 2.86268 0.87840 -0.002346 0.004620 0.002158
4.27001 2.53971 13.09461 0.005451 -0.007980 -0.000373
5.45681 1.81111 13.01536 -0.000996 0.001527 -0.000402
6.13088 1.41541 0.69896 -0.007382 0.006050 0.008224
12.05528 6.84734 10.95480 0.000420 -0.001813 0.003497
3.40264 8.44200 1.83135 -0.002454 -0.004568 -0.008807
6.19218 2.13997 8.82707 0.009601 0.016044 0.013233
8.39627 7.41647 12.38067 0.001279 -0.006592 -0.012364
13.39366 12.95106 4.39522 0.007240 0.000151 -0.005510
12.28030 1.04869 10.90195 -0.004715 -0.000773 0.009271
6.71331 5.59952 4.88629 0.009994 0.011569 -0.000954
3.76684 9.60721 9.49095 0.007032 -0.009299 -0.008636
12.04566 4.99137 7.33037 -0.015654 0.019474 0.008033
9.31027 10.53025 4.66526 -0.003993 0.005478 0.003261
3.77956 11.02871 6.71998 0.004967 0.023472 0.022624
12.16004 4.83767 12.12544 -0.004827 -0.009767 -0.000838
12.53693 8.94279 10.06720 0.000083 -0.007101 0.001649
3.09039 6.19587 2.44268 0.008080 -0.011241 0.013028
3.32843 10.44336 0.60242 0.010312 0.008765 -0.003096
12.26828 11.42922 12.63430 0.006685 0.001779 0.000185
7.75008 1.02713 10.18864 0.003657 0.000166 0.012681
4.80408 3.81800 7.97315 -0.000191 0.005334 -0.006141
9.75752 5.71686 13.29148 -0.018952 0.005771 -0.005738
6.48764 8.39963 11.41198 -0.001042 -0.005393 0.001946
10.94026 2.75646 2.61521 -0.005055 0.003518 0.001557
11.94761 11.22336 5.04500 0.011267 0.015077 0.004628
1.51526 1.26888 4.58360 0.008167 0.001029 -0.005995
10.33838 13.26150 10.29680 0.018473 0.010862 -0.005310
2.26478 3.71465 11.02455 -0.004989 -0.000541 -0.005595
1.22986 1.00891 10.85229 0.003974 -0.000309 -0.002391
4.70607 4.39356 5.10622 -0.002620 0.000947 -0.002932
8.17727 7.41015 4.87024 -0.001903 0.002554 -0.002799
2.02689 8.04058 9.15789 -0.000472 -0.002608 0.003237
5.93243 10.54772 9.39134 0.010628 0.000289 0.001573
6.19764 1.45386 3.14526 0.005256 -0.007077 0.000764
10.52459 5.62041 9.00459 -0.002673 0.006795 0.001336
13.05676 4.86136 5.20906 -0.016459 0.008368 0.005705
8.77699 10.83406 6.93195 -0.009698 0.015470 0.024730
10.24219 9.63879 2.71397 0.000623 0.003441 0.004312
1.35236 9.87079 11.91665 0.002941 -0.017501 0.006205
1.03444 5.22616 0.47241 -0.004081 0.010338 -0.003128
5.23195 10.31336 2.41373 -0.005025 -0.008899 0.006673
5.38588 11.56582 4.55320 0.004039 0.006695 0.000126
2.20606 9.15453 6.18226 -0.006646 0.001318 0.002499
2.06275 7.89061 4.04344 0.002086 0.001945 0.002748
6.49030 11.49181 6.69411 -0.000733 0.008206 0.008526
7.52168 0.07677 7.70367 -0.013764 0.006258 -0.000369
3.61559 1.72295 8.50347 0.001608 0.001210 -0.002916
2.57937 13.08072 7.49973 0.007801 0.000895 0.008100
5.37536 6.17914 9.69219 0.003393 0.007713 0.003391
8.93450 3.27707 11.86524 -0.007816 -0.003470 0.004484
10.28360 7.66617 0.78813 0.001726 0.008366 -0.002287
12.04277 9.38963 0.84427 -0.008200 0.005943 -0.002577
10.16492 11.43519 11.02673 0.000659 -0.002612 0.000002
8.41369 9.70220 10.93255 0.007662 -0.008361 0.006042
1.25740 11.79251 0.10361 0.008772 -0.001580 -0.002041
1.81765 12.47095 2.42822 -0.002880 0.003307 -0.005236
11.08183 13.00252 3.24884 0.010158 0.002042 -0.006541
10.52543 12.22213 0.97313 0.002455 0.001543 -0.002549
1.48843 1.82320 7.61384 0.002401 -0.000322 0.002505
10.92091 12.16262 7.70236 0.004735 0.007656 -0.002038
9.80794 1.10069 11.94003 0.003367 0.005437 0.009797
9.16358 1.87750 0.71356 0.001760 -0.004591 0.004498
13.28875 2.66616 1.64425 -0.003205 -0.003678 -0.000585
0.48747 1.84156 12.88551 -0.011065 0.000944 0.001378
8.97579 4.04598 1.18030 -0.002273 -0.003088 -0.007897
7.05148 5.21468 2.22276 0.001909 -0.002380 0.000867
8.49328 4.11752 6.12297 0.000602 0.003786 -0.005075
10.40374 2.89133 5.07001 0.003945 -0.004406 0.004123
7.26278 9.05934 7.22319 -0.006660 0.001090 0.004797
3.14043 6.11398 7.15391 -0.004385 -0.005130 -0.002619
1.12909 10.08337 9.28383 -0.003545 -0.004138 0.004034
13.42984 12.07321 9.93953 0.004820 -0.002892 -0.001067
3.58688 0.33590 11.54817 0.004966 -0.009800 0.002572
4.76082 11.62097 11.04462 -0.003437 -0.014884 -0.002420
13.24214 3.35857 11.22651 0.000722 -0.006351 -0.003852
11.51723 3.40845 9.43321 -0.000199 0.002255 0.001639
1.17782 4.97744 6.91587 -0.001674 -0.002840 -0.011216
2.91667 4.38570 8.57323 0.000439 -0.001101 -0.003641
11.82624 7.24299 3.71534 -0.001330 -0.000586 -0.002156
9.74017 8.38096 8.21659 -0.001524 0.001244 -0.004393
7.79609 10.59073 2.45036 0.002936 0.005354 0.006636
6.36619 12.48432 1.72830 0.012803 0.000791 0.021318
7.84516 1.44814 5.00315 0.005177 -0.006751 0.001380
9.29046 12.95215 5.73200 0.001642 -0.004385 -0.002854
3.99889 2.70538 3.03419 -0.001498 0.008752 -0.001409
2.82383 3.44380 0.95391 -0.000841 0.001053 -0.001052
5.87586 1.53119 12.04831 -0.009258 0.002323 0.008894
7.06955 0.86816 0.62441 -0.000749 0.002009 -0.003991
11.27307 6.59416 10.34217 0.008055 0.002768 0.010046
3.74983 2.85995 12.19429 -0.005611 0.001066 -0.002319
-----------------------------------------------------------------------------------
total drift: -0.028758 -0.038986 0.033331
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4195012049 eV
energy without entropy= -1428.4678113054 energy(sigma->0) = -1428.43560457
d Force = 0.2234417E-03[ 0.177E-03, 0.270E-03] d Energy = 0.2204470E-03 0.299E-05
d Force = 0.2651250E+00[ 0.265E+00, 0.265E+00] d Ewald = 0.2651245E+00 0.533E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000220 1 .order -0.000223 -0.000270 -0.000177
(g-gl).g = 0.234E-02 g.g = 0.194E-02 gl.gl = 0.178E-02
g(Force) = 0.194E-02 g(Stress)= 0.000E+00 ortho =-0.145E-03
gamma = 1.31685
trial = 0.15435
opt step = 0.45045 (harmonic = 0.45045) maximal distance =0.00149330
next E = -1428.419674 (d E = -0.00039)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.2779557E-04 (-0.1209257E-01)
number of electron 692.0000019 magnetization
augmentation part 29.5182758 magnetization
free energy = -0.142841947767E+04 energy without entropy= -0.142846772463E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.2004461E-03 (-0.2534530E-03)
number of electron 692.0000019 magnetization
augmentation part 29.5178176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9449
0.9449
free energy = -0.142841967811E+04 energy without entropy= -0.142846791127E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.1636342E-04 (-0.6965989E-05)
number of electron 692.0000019 magnetization
augmentation part 29.5181194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
0.9801 1.9455
free energy = -0.142841966175E+04 energy without entropy= -0.142846788838E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.5257461E-06 (-0.3770861E-05)
number of electron 692.0000019 magnetization
augmentation part 29.5181194 magnetization
free energy = -0.142841966123E+04 energy without entropy= -0.142846784374E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1026 2 -55.1900 3 -55.2097 4 -57.1272 5 -55.0504
6 -55.2555 7 -55.2702 8 -55.1572 9 -57.1933 10 -57.2174
11 -55.3077 12 -54.3911 13 -54.2728 14 -55.8231 15 -54.3268
16 -54.4411 17 -55.6349 18 -54.2184 19 -54.3159 20 -55.3584
21 -54.3715 22 -54.2088 23 -57.3759 24 -55.4902 25 -55.4864
26 -57.4241 27 -55.3882 28 -55.4957 29 -55.4612 30 -55.3084
31 -57.3563 32 -57.4001 33 -55.2727 34 -54.0752 35 -54.0305
36 -55.3890 37 -53.8375 38 -54.1032 39 -55.5329 40 -54.0991
41 -54.2676 42 -55.2159 43 -54.2291 44 -54.0866 45 -57.2680
46 -55.2931 47 -55.3725 48 -57.2592 49 -55.2402 50 -55.4484
51 -55.2141 52 -55.1612 53 -56.9051 54 -57.4569 55 -55.3312
56 -54.1627 57 -54.2527 58 -55.6567 59 -54.1355 60 -54.2303
61 -55.9387 62 -54.3425 63 -54.5209 64 -55.3637 65 -54.6304
66 -54.4731 67 -57.1741 68 -55.3482 69 -55.3527 70 -57.2448
71 -55.1934 72 -55.2964 73 -55.3405 74 -55.2712 75 -57.2836
76 -57.1293 77 -55.2676 78 -54.1295 79 -54.1841 80 -55.7084
81 -54.0939 82 -54.1498 83 -56.4116 84 -54.9802 85 -54.9744
86 -55.9940 87 -55.1443 88 -54.5819 89 -57.8295 90 -55.5589
91 -55.5649 92 -57.6733 93 -55.3707 94 -55.3996 95 -55.3808
96 -55.3618 97 -57.3065 98 -57.2507 99 -55.4046 100 -54.5017
101 -54.3878 102 -55.8147 103 -54.2667 104 -54.4792 105 -55.4130
106 -53.7406 107 -53.8058 108 -53.6061 109 -53.9373 110 -54.0031
111 -70.2307 112 -70.5742 113 -70.8619 114 -70.8192 115 -70.6492
116 -70.5299 117 -70.5556 118 -70.6513 119 -71.1378 120 -70.7578
121 -77.2258 122 -75.7979 123 -75.7722 124 -75.8953 125 -75.9558
126 -76.8199 127 -76.0510 128 -76.1467 129 -76.1048 130 -76.1072
131 -77.2616 132 -76.0510 133 -75.8952 134 -75.4916 135 -75.7177
136 -77.1636 137 -75.8036 138 -75.9832 139 -75.9716 140 -75.8390
141 -77.0840 142 -76.6591 143 -76.3998 144 -76.0229 145 -75.9420
146 -37.9086 147 -38.0622 148 -37.5774 149 -37.5888 150 -37.7122
151 -37.7217 152 -37.4470 153 -37.4627 154 -37.7157 155 -37.6157
156 -38.3703 157 -38.1743 158 -37.2365 159 -37.3722 160 -36.9196
161 -37.2406 162 -37.2946 163 -37.3776 164 -37.5351 165 -37.3984
166 -38.2475 167 -38.0774 168 -37.2027 169 -37.6804 170 -37.3694
171 -37.3938 172 -37.5829 173 -37.6845 174 -37.9980 175 -37.8335
176 -38.1371 177 -38.2300 178 -37.2353 179 -37.6391 180 -37.3321
181 -37.1627 182 -37.8325 183 -38.0664 184 -38.1505 185 -37.7067
186 -38.2906 187 -38.3287 188 -37.6600 189 -37.6982 190 -37.5566
191 -37.7776 192 -36.8352 193 -37.0024 194 -37.2935 195 -37.5346
196 -39.8128 197 -36.7753
E-fermi : -0.3416 XC(G=0): -7.3934 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9473 2.00000
2 -22.6627 2.00000
3 -22.6374 2.00000
4 -22.5856 2.00000
5 -22.5826 2.00000
6 -22.5335 2.00000
7 -22.5214 2.00000
8 -22.4944 2.00000
9 -22.4209 2.00000
10 -22.4010 2.00000
11 -22.3574 2.00000
12 -22.3543 2.00000
13 -22.3085 2.00000
14 -22.2494 2.00000
15 -22.1826 2.00000
16 -22.0557 2.00000
17 -22.0435 2.00000
18 -21.9328 2.00000
19 -21.8862 2.00000
20 -21.8463 2.00000
21 -21.8361 2.00000
22 -21.8133 2.00000
23 -21.7597 2.00000
24 -21.6977 2.00000
25 -21.4538 2.00000
26 -20.2362 2.00000
27 -19.9094 2.00000
28 -19.8432 2.00000
29 -19.8362 2.00000
30 -19.7360 2.00000
31 -19.6985 2.00000
32 -19.6952 2.00000
33 -19.6595 2.00000
34 -19.6139 2.00000
35 -19.3389 2.00000
36 -18.1269 2.00000
37 -18.0614 2.00000
38 -17.9308 2.00000
39 -17.8951 2.00000
40 -17.7054 2.00000
41 -17.2441 2.00000
42 -17.0913 2.00000
43 -17.0735 2.00000
44 -16.9336 2.00000
45 -16.8575 2.00000
46 -16.8003 2.00000
47 -16.7245 2.00000
48 -16.6467 2.00000
49 -16.5479 2.00000
50 -16.3552 2.00000
51 -15.9792 2.00000
52 -15.9098 2.00000
53 -15.8181 2.00000
54 -15.7079 2.00000
55 -15.5778 2.00000
56 -15.3221 2.00000
57 -15.2398 2.00000
58 -15.2131 2.00000
59 -15.0343 2.00000
60 -14.9617 2.00000
61 -14.9462 2.00000
62 -14.7378 2.00000
63 -14.7058 2.00000
64 -14.6767 2.00000
65 -14.3795 2.00000
66 -14.2935 2.00000
67 -14.2528 2.00000
68 -14.1795 2.00000
69 -14.1520 2.00000
70 -14.1308 2.00000
71 -14.0424 2.00000
72 -13.9875 2.00000
73 -13.9424 2.00000
74 -13.9316 2.00000
75 -13.8819 2.00000
76 -13.8226 2.00000
77 -13.6648 2.00000
78 -13.5964 2.00000
79 -13.4444 2.00000
80 -13.3335 2.00000
81 -12.9965 2.00000
82 -12.8728 2.00000
83 -12.8458 2.00000
84 -12.7434 2.00000
85 -12.6131 2.00000
86 -12.5222 2.00000
87 -12.5106 2.00000
88 -12.4561 2.00000
89 -12.3995 2.00000
90 -12.2390 2.00000
91 -12.1284 2.00000
92 -11.9604 2.00000
93 -11.9229 2.00000
94 -11.6990 2.00000
95 -11.6652 2.00000
96 -11.5731 2.00000
97 -11.4192 2.00000
98 -11.4032 2.00000
99 -11.2751 2.00000
100 -11.1673 2.00000
101 -11.1296 2.00000
102 -11.0242 2.00000
103 -10.9988 2.00000
104 -10.9547 2.00000
105 -10.9313 2.00000
106 -10.8555 2.00000
107 -10.7911 2.00000
108 -10.6431 2.00000
109 -10.6085 2.00000
110 -10.5224 2.00000
111 -10.5005 2.00000
112 -10.4823 2.00000
113 -10.3737 2.00000
114 -10.3311 2.00000
115 -10.2894 2.00000
116 -10.2276 2.00000
117 -10.2211 2.00000
118 -10.1566 2.00000
119 -10.1364 2.00000
120 -10.0557 2.00000
121 -10.0083 2.00000
122 -9.9597 2.00000
123 -9.8734 2.00000
124 -9.7525 2.00000
125 -9.6652 2.00000
126 -9.5248 2.00000
127 -9.4224 2.00000
128 -9.3725 2.00000
129 -9.2777 2.00000
130 -9.1698 2.00000
131 -9.1324 2.00000
132 -9.0705 2.00000
133 -9.0512 2.00000
134 -8.9969 2.00000
135 -8.9033 2.00000
136 -8.8138 2.00000
137 -8.7718 2.00000
138 -8.7544 2.00000
139 -8.7391 2.00000
140 -8.6607 2.00000
141 -8.6517 2.00000
142 -8.4204 2.00000
143 -8.3557 2.00000
144 -8.3022 2.00000
145 -8.2358 2.00000
146 -8.0981 2.00000
147 -8.0613 2.00000
148 -8.0359 2.00000
149 -7.9744 2.00000
150 -7.8627 2.00000
151 -7.8199 2.00000
152 -7.8026 2.00000
153 -7.7530 2.00000
154 -7.7424 2.00000
155 -7.6715 2.00000
156 -7.6278 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3845.07863 -21.68406 -2980.67792 -190.21007 2248.89858 1106.98669
Hartree 5959.03917 9588.94699 6506.08239 -319.78257 1146.59637 198.85036
E(xc) -2772.91363 -2775.04246 -2772.53083 1.03645 5.77548 4.86948
Local -10751.60103-18301.39710-12220.68297 537.87923 -3324.31248 -1226.42005
n-local -1260.32468 -1259.11458 -1258.43236 -8.10500 -0.10985 -5.11421
augment 137.01845 139.29676 140.78922 -0.39799 2.29118 0.23671
Kinetic 11610.65587 11711.24688 11664.03448 -19.24551 -80.24194 -75.14441
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.3869395 -12.9300358 -16.6004381 1.1745399 -1.1026625 4.2645663
in kB -12.1121897 -8.5175157 -10.9353520 0.7737150 -0.7263665 2.8092351
external PRESSURE = -10.5216858 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.157E+01 0.144E+02 -.596E+02 0.109E+01 -.141E+02 0.653E+02 0.486E+00 -.230E+00 -.568E+01 -.257E-04 -.929E-04 0.159E-03
-.373E+02 0.286E+02 -.382E+02 0.413E+02 -.313E+02 0.414E+02 -.400E+01 0.264E+01 -.320E+01 -.690E-04 0.751E-04 0.588E-04
-.406E+02 -.250E+02 -.989E+01 0.453E+02 0.286E+02 0.100E+02 -.473E+01 -.359E+01 -.103E+00 -.173E-03 -.170E-04 -.110E-03
0.556E+02 0.316E+02 0.189E+02 -.605E+02 -.350E+02 -.190E+02 0.487E+01 0.338E+01 0.128E+00 0.442E-03 0.386E-03 -.832E-04
0.412E+02 0.308E+02 0.393E+02 -.444E+02 -.353E+02 -.418E+02 0.322E+01 0.444E+01 0.247E+01 0.353E-03 0.108E-03 -.394E-04
0.477E+02 0.296E+02 0.117E+02 -.536E+02 -.297E+02 -.126E+02 0.589E+01 0.297E-01 0.840E+00 0.385E-03 -.393E-04 -.615E-05
-.454E+02 -.330E+02 -.472E+02 0.482E+02 0.373E+02 0.500E+02 -.280E+01 -.428E+01 -.278E+01 -.913E-04 0.317E-04 -.201E-04
-.679E+02 -.696E+01 -.522E+02 0.737E+02 0.629E+01 0.538E+02 -.576E+01 0.655E+00 -.156E+01 -.282E-03 0.113E-03 0.151E-04
0.583E+01 -.260E+02 -.576E+02 -.752E+01 0.276E+02 0.628E+02 0.169E+01 -.165E+01 -.519E+01 0.283E-03 0.403E-04 -.190E-03
0.734E+02 0.115E+02 -.199E+00 -.791E+02 -.123E+02 0.134E+01 0.573E+01 0.816E+00 -.114E+01 -.304E-03 -.147E-03 -.502E-04
-.336E+02 -.270E+02 0.654E+02 0.351E+02 0.294E+02 -.706E+02 -.151E+01 -.246E+01 0.517E+01 0.295E-03 0.115E-03 -.215E-03
-.411E+02 -.183E+02 0.140E+02 0.469E+02 0.194E+02 -.150E+02 -.576E+01 -.112E+01 0.995E+00 0.999E-05 -.104E-04 -.375E-04
-.407E+02 0.215E+02 0.633E+02 0.430E+02 -.228E+02 -.685E+02 -.232E+01 0.136E+01 0.525E+01 -.647E-04 -.632E-04 0.386E-03
0.243E+02 -.178E+02 -.570E+02 -.267E+02 0.192E+02 0.622E+02 0.240E+01 -.137E+01 -.522E+01 -.530E-04 -.916E-04 -.309E-03
0.228E+02 0.497E+02 0.547E+02 -.228E+02 -.547E+02 -.577E+02 0.577E-01 0.504E+01 0.299E+01 -.178E-03 -.200E-03 0.172E-03
0.379E+02 0.217E+02 0.612E+02 -.414E+02 -.224E+02 -.658E+02 0.352E+01 0.630E+00 0.463E+01 -.173E-03 0.987E-04 0.225E-03
0.232E+00 -.455E+02 -.373E+02 -.358E+00 0.506E+02 0.402E+02 0.130E+00 -.507E+01 -.294E+01 -.308E-03 -.441E-03 -.348E-03
-.278E+02 -.338E+02 -.467E+02 0.311E+02 0.343E+02 0.515E+02 -.334E+01 -.502E+00 -.478E+01 -.359E-03 0.296E-04 -.201E-03
0.380E+02 -.156E+02 -.443E+02 -.401E+02 0.169E+02 0.497E+02 0.209E+01 -.137E+01 -.535E+01 0.532E-03 -.198E-03 -.739E-04
0.438E+02 -.288E+02 -.179E+02 -.486E+02 0.319E+02 0.183E+02 0.484E+01 -.309E+01 -.422E+00 0.533E-03 -.115E-03 0.294E-04
-.145E+02 0.261E+02 0.247E+02 0.167E+02 -.276E+02 -.298E+02 -.222E+01 0.153E+01 0.506E+01 -.590E-04 0.220E-03 0.235E-05
-.399E+02 0.358E+02 0.207E+02 0.449E+02 -.387E+02 -.212E+02 -.496E+01 0.291E+01 0.454E+00 -.847E-04 0.118E-03 0.399E-03
0.565E+02 0.229E+01 0.321E+02 -.621E+02 -.413E+01 -.364E+02 0.556E+01 0.184E+01 0.433E+01 0.205E-03 0.142E-03 0.246E-03
0.900E+01 -.177E+02 0.176E+02 -.119E+02 0.195E+02 -.225E+02 0.291E+01 -.180E+01 0.487E+01 0.297E-03 -.119E-04 0.324E-03
-----------------------------------------------------------------------------------------------
0.827E+01 0.556E+01 0.606E+02 0.113E-11 0.234E-12 -.682E-12 -.830E+01 -.558E+01 -.606E+02 -.883E-02 -.171E-01 -.681E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59060 5.95600 11.87514 -0.009806 -0.008118 -0.005588
0.29032 6.64910 12.46937 0.005070 -0.015284 0.012505
0.38236 7.92185 11.88865 0.007487 0.004094 0.005215
12.77439 8.03892 10.85667 -0.007561 -0.007386 -0.004699
1.30960 8.86201 12.32310 0.011577 0.003347 0.009144
2.12435 8.44269 13.36867 -0.016770 0.003320 -0.015633
2.04663 7.15967 0.45827 -0.009649 -0.007663 -0.001532
1.13223 6.21143 0.01589 -0.000631 -0.001063 0.003235
2.89730 7.12613 1.67482 -0.012583 -0.032647 -0.003449
3.02133 9.26919 0.73975 -0.004849 0.018036 -0.023736
3.65880 9.01662 3.10526 0.012015 0.019216 0.037294
4.59347 10.03963 3.25169 -0.003012 0.002901 0.012389
4.67595 10.74706 4.45218 -0.020642 -0.019165 0.007807
3.81791 10.40862 5.49749 -0.001114 -0.019070 -0.038810
2.88556 9.37251 5.35811 0.017446 0.009994 -0.019827
2.80615 8.67766 4.16528 -0.003004 0.007856 0.013537
4.46292 12.20137 7.01815 -0.010008 -0.018926 -0.003463
5.85118 12.29921 7.04413 0.003483 -0.001552 -0.002678
6.43712 0.02335 7.61600 0.009321 -0.009281 -0.001349
5.62879 1.03136 8.14255 -0.007387 0.010281 0.007861
4.23568 0.94001 8.07304 0.001240 -0.003720 0.001675
3.65710 13.22311 7.50601 0.006322 0.001820 -0.000884
7.17910 2.04715 9.84349 -0.000106 -0.009708 0.007384
7.29929 3.41496 10.41776 0.004177 -0.014051 0.000440
6.34236 4.23167 9.80720 0.003416 -0.020188 -0.003807
5.65989 3.43991 8.76207 0.001888 -0.005174 -0.003279
6.13463 5.55926 10.16579 0.001030 0.003166 -0.000827
7.00318 6.03599 11.13873 0.006546 0.014271 -0.000174
7.98163 5.22762 11.72366 -0.004229 0.041609 0.006995
8.15515 3.88617 11.40717 -0.009986 -0.018370 -0.011839
8.83515 6.07904 12.57899 -0.017252 0.016650 -0.014492
7.19636 7.42754 11.62553 0.009840 0.002459 0.006662
9.26195 8.53386 12.56233 -0.001470 -0.014649 -0.001053
10.26753 8.47213 0.06224 -0.004223 0.002220 -0.003361
11.26547 9.43637 0.08307 0.001032 0.005118 -0.003284
11.23837 10.48646 12.63999 0.004098 -0.004460 0.003933
10.20384 10.59081 11.71121 0.002745 0.004870 -0.007357
9.21615 9.61287 11.66487 0.007373 -0.004952 0.006134
12.59231 11.92161 0.42146 0.002435 0.001715 -0.001802
0.46014 12.04994 0.79955 0.010177 -0.000469 0.002965
0.77665 12.44154 2.10589 0.010423 0.002972 0.014113
13.21534 12.73892 2.99682 -0.001603 -0.001558 -0.001125
11.88151 12.71484 2.56581 0.005456 0.000774 0.001178
11.56499 12.29233 1.29129 0.005010 0.000325 0.005151
12.55929 12.25543 5.28827 0.010312 0.010715 0.002877
12.61266 12.96762 6.56930 -0.003701 0.003606 0.005144
0.19894 0.48080 6.50752 0.008663 -0.001871 -0.012519
0.68328 0.53472 5.08346 0.000726 -0.003154 0.012428
0.62158 1.16556 7.64357 -0.008463 -0.008588 0.012364
13.32162 0.96128 8.79203 0.004638 0.011249 -0.005711
12.15320 0.20420 8.76255 0.014026 0.001760 -0.005273
11.78654 12.82764 7.67243 -0.005207 0.000417 0.000972
11.45341 0.31315 10.05334 0.010293 0.006155 0.002320
0.04881 1.48719 10.20812 0.005697 -0.012558 -0.007644
11.92328 1.46402 12.21785 0.002401 0.000999 0.000693
10.57422 1.47420 12.61737 -0.008482 -0.004132 -0.008660
10.21107 1.91695 0.41709 0.004071 -0.001573 -0.005532
11.18493 2.38158 1.30230 -0.000027 0.003896 0.015839
12.52951 2.34883 0.92745 0.002910 0.002064 0.000178
12.90015 1.88094 13.14142 0.011160 -0.001674 -0.006109
9.79114 3.36832 3.06228 0.015971 -0.010117 -0.013804
8.84175 4.00695 2.25733 0.004062 -0.001785 0.011851
7.77093 4.68266 2.84691 -0.006122 0.001268 0.001408
7.64027 4.72326 4.23294 -0.009014 0.003372 -0.003900
8.58653 4.06974 5.03512 -0.011131 0.007032 -0.000514
9.65184 3.39099 4.45778 -0.004276 0.006835 -0.005631
5.40376 5.34350 5.39436 -0.018018 -0.007710 -0.003005
5.12827 6.48188 6.34402 0.004391 -0.009784 -0.010005
6.23836 7.33526 6.33863 -0.000284 -0.015320 -0.013263
7.18106 6.85085 5.30818 -0.003699 0.000896 -0.001494
6.38800 8.40866 7.21267 -0.003008 -0.002287 -0.001021
5.32007 8.60878 8.07504 0.002964 0.004960 -0.004497
4.16510 7.82511 8.03089 -0.005616 0.020184 0.014658
4.03609 6.72943 7.17564 0.013122 0.000149 -0.011977
3.16510 8.44295 8.94693 -0.004326 0.002270 0.001765
5.12274 9.70358 9.05333 -0.003258 0.016778 0.014346
3.06268 10.72950 10.02557 0.007575 -0.006782 -0.003544
1.70043 10.88289 9.74748 -0.006156 0.005686 0.001677
1.02833 12.04872 10.10145 0.007894 0.010275 0.003063
1.73204 13.12600 10.64652 -0.002701 -0.004595 -0.002215
3.06182 12.93343 11.03424 -0.009674 -0.004491 0.000420
3.72099 11.73761 10.75152 -0.013568 -0.003110 -0.000712
1.49979 3.63519 10.05663 0.011518 0.003749 -0.012236
0.09972 3.05968 10.21558 -0.002599 -0.003554 0.006180
12.57335 3.57790 9.22883 -0.008987 0.013136 -0.019381
12.97027 4.27683 8.14084 -0.007506 0.011696 -0.013895
0.90712 4.50423 7.85964 -0.001933 -0.008996 0.010040
1.86494 4.16886 8.75375 0.001968 -0.001959 -0.001209
11.07701 5.82742 7.92533 0.019454 -0.013378 -0.005164
10.87312 6.95409 7.01169 0.008543 -0.021744 -0.007438
11.51801 6.66825 5.79906 0.000503 -0.010810 0.000328
12.30403 5.42324 5.98523 -0.007250 -0.000656 0.014409
11.39352 7.49301 4.68428 0.000001 -0.007390 -0.003220
10.63529 8.63829 4.90062 -0.014894 0.019826 -0.007954
10.11351 8.97125 6.15275 -0.003498 0.009373 -0.015056
10.19087 8.13624 7.25411 -0.007256 0.002744 0.012472
9.33510 10.21724 6.02762 -0.010639 0.008114 0.010034
10.10080 9.62079 3.92183 0.002392 -0.004737 -0.002557
8.61398 11.64684 4.14582 -0.000925 -0.000100 0.008794
7.81778 11.53077 3.00243 -0.008393 0.004071 -0.008307
7.02172 12.60019 2.59123 0.002473 -0.014119 -0.006003
7.02542 0.38325 3.33836 -0.014052 0.013410 -0.005289
7.86336 0.51157 4.45079 0.001983 0.005945 0.008020
8.65977 12.85734 4.85014 -0.005362 -0.017776 -0.012189
5.57727 1.73432 1.94135 -0.005761 0.006592 -0.018659
4.38634 2.45792 2.04489 0.007856 -0.002458 -0.005529
3.74384 2.86315 0.87818 -0.000942 0.001343 0.005355
4.26932 2.53981 13.09456 0.014438 -0.010892 -0.006256
5.45624 1.81143 13.01526 0.001428 -0.001196 0.002492
6.13057 1.41595 0.69876 -0.004696 0.002275 0.010299
12.05509 6.84724 10.95495 -0.000536 -0.002901 0.004425
3.40267 8.44166 1.83124 0.002308 -0.001456 -0.012831
6.19252 2.14022 8.82698 0.013634 0.018872 0.019149
8.39628 7.41678 12.38048 0.006649 -0.002694 -0.010474
13.39408 12.95117 4.39541 0.005298 -0.002981 -0.011257
12.28069 1.04884 10.90181 -0.017870 -0.003020 0.014324
6.71285 5.59942 4.88597 0.020896 0.020410 0.002663
3.76687 9.60679 9.49111 0.010529 -0.008953 -0.011316
12.04587 4.99128 7.33016 -0.024279 0.024690 0.018851
9.31023 10.53036 4.66547 -0.000404 0.005117 0.001983
3.77928 11.02854 6.71988 0.005114 0.030497 0.028084
12.15956 4.83772 12.12561 -0.003010 -0.010955 -0.000466
12.53691 8.94210 10.06711 -0.000542 0.007390 -0.005472
3.09038 6.19589 2.44274 0.006097 0.005365 0.000362
3.32871 10.44272 0.60216 0.006379 -0.004922 0.001773
12.26889 11.42941 12.63426 0.007053 0.001220 -0.003363
7.74960 1.02729 10.18955 0.001252 0.008740 0.008168
4.80457 3.81825 7.97280 0.010836 0.001619 0.006951
9.75700 5.71764 13.29218 0.004049 -0.007649 0.008835
6.48752 8.39969 11.41256 -0.011979 0.006981 -0.006144
10.94052 2.75654 2.61528 -0.012104 0.005289 0.000067
11.94807 11.22371 5.04503 -0.006435 -0.010665 -0.001959
1.51577 1.26874 4.58364 0.007018 0.002110 -0.003923
10.33838 13.26238 10.29645 0.003213 0.001891 0.000253
2.26494 3.71506 11.02428 -0.004586 -0.001638 -0.001671
1.22976 1.00877 10.85230 0.012120 -0.007407 -0.001124
4.70596 4.39350 5.10573 -0.002902 0.004149 0.001863
8.17712 7.41029 4.86985 -0.024474 -0.010065 0.009314
2.02683 8.04037 9.15853 0.004365 -0.002156 -0.001174
5.93235 10.54726 9.39131 0.003285 -0.008764 -0.004372
6.19744 1.45437 3.14501 0.009326 -0.011065 0.006475
10.52449 5.62028 9.00446 0.002033 0.011515 -0.010002
13.05610 4.86095 5.20888 0.003143 -0.001546 -0.014854
8.77718 10.83397 6.93235 0.005195 -0.002108 0.000757
10.24221 9.63902 2.71393 -0.000538 0.003730 0.009302
1.35238 9.87033 11.91663 0.002237 -0.016920 0.005236
1.03414 5.22594 0.47273 -0.004603 0.013287 -0.005277
5.23178 10.31314 2.41425 -0.002503 -0.009282 0.001091
5.38583 11.56582 4.55350 -0.002082 -0.002052 -0.003722
2.20537 9.15416 6.18193 -0.001283 0.002875 -0.004106
2.06258 7.89071 4.04307 -0.002507 -0.003933 0.001778
6.49040 11.49152 6.69429 -0.002174 0.010057 0.009236
7.52133 0.07628 7.70327 -0.011220 0.008417 0.001051
3.61566 1.72276 8.50328 -0.000266 0.006308 0.000180
2.57956 13.08076 7.50041 0.004404 0.000789 0.007654
5.37577 6.17956 9.69229 -0.000989 0.010974 0.000471
8.93400 3.27738 11.86596 -0.002234 -0.007424 0.007546
10.28375 7.66713 0.78873 0.001255 0.005176 -0.001640
12.04297 9.39007 0.84418 -0.006369 0.005785 -0.000563
10.16544 11.43508 11.02604 0.002434 0.001312 -0.001001
8.41432 9.70223 10.93269 0.005905 -0.006624 0.002120
1.25821 11.79272 0.10371 0.007806 -0.002131 -0.003681
1.81814 12.47100 2.42839 -0.004601 0.003307 -0.007446
11.08226 13.00266 3.24864 0.010885 0.002253 -0.006775
10.52600 12.22248 0.97288 0.003034 0.001426 -0.002156
1.48892 1.82294 7.61404 0.003370 0.000417 0.002344
10.92100 12.16313 7.70234 0.001660 0.005252 -0.002653
9.80780 1.10042 11.94036 0.004520 0.005841 0.009373
9.16356 1.87715 0.71390 0.002465 -0.004849 0.003523
13.28889 2.66592 1.64423 -0.005045 -0.003921 -0.000913
0.48727 1.84130 12.88546 -0.009383 0.001381 0.002067
8.97576 4.04579 1.18008 -0.001502 -0.003575 -0.006915
7.05137 5.21434 2.22229 0.002263 -0.002081 0.001567
8.49318 4.11757 6.12250 0.000245 0.004246 0.000085
10.40376 2.89152 5.07008 0.005185 -0.005186 0.004914
7.26240 9.05898 7.22310 -0.003606 0.004094 0.005425
3.14022 6.11394 7.15350 -0.012287 -0.010336 -0.002189
1.12902 10.08337 9.28410 -0.005445 -0.011884 -0.000155
13.42981 12.07291 9.93950 0.008116 -0.004501 -0.001275
3.58712 0.33537 11.54856 0.002810 -0.009513 0.002294
4.76039 11.62057 11.04508 0.001320 -0.015378 -0.001375
13.24269 3.35824 11.22654 -0.001226 -0.004047 0.001266
11.51739 3.40846 9.43380 0.000671 0.002328 0.001758
1.17774 4.97687 6.91537 -0.002409 -0.002924 -0.010376
2.91687 4.38594 8.57278 -0.002391 -0.003434 -0.002119
11.82609 7.24274 3.71508 -0.002064 0.000240 -0.001100
9.74044 8.38053 8.21647 -0.003389 0.002857 -0.000776
7.79569 10.59113 2.45047 0.004174 0.006965 0.008825
6.36615 12.48461 1.72868 0.012729 0.000830 0.021536
7.84526 1.44850 5.00323 0.004063 -0.000979 0.004234
9.29011 12.95278 5.73170 0.006094 -0.003378 0.004552
3.99862 2.70636 3.03371 -0.001784 0.008925 0.002586
2.82370 3.44410 0.95345 -0.007982 0.005877 0.001265
5.87525 1.53112 12.04842 -0.008764 0.002680 0.005064
7.06938 0.86869 0.62436 -0.003971 0.003533 -0.005078
11.27291 6.59412 10.34229 0.007794 0.002574 0.009586
3.74941 2.85978 12.19415 -0.009227 0.002606 -0.005153
-----------------------------------------------------------------------------------
total drift: -0.029799 -0.039902 0.030911
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4196612256 eV
energy without entropy= -1428.4678437400 energy(sigma->0) = -1428.43572206
d Force = 0.1405566E-03[-0.589E-04, 0.340E-03] d Energy = 0.1600206E-03-0.195E-04
d Force = 0.5077416E+00[ 0.507E+00, 0.508E+00] d Ewald = 0.5077407E+00 0.873E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2801848E-03 (-0.4625518E-02)
number of electron 692.0000018 magnetization
augmentation part 29.5184439 magnetization
free energy = -0.142841994194E+04 energy without entropy= -0.142846801277E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.7951198E-04 (-0.1041496E-03)
number of electron 692.0000018 magnetization
augmentation part 29.5184084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9368
0.9368
free energy = -0.142842002145E+04 energy without entropy= -0.142846804262E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 796
total energy-change (2. order) : 0.6599294E-05 (-0.3084349E-05)
number of electron 692.0000018 magnetization
augmentation part 29.5184084 magnetization
free energy = -0.142842001485E+04 energy without entropy= -0.142846803850E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1032 2 -55.1901 3 -55.2099 4 -57.1276 5 -55.0499
6 -55.2556 7 -55.2707 8 -55.1575 9 -57.1938 10 -57.2171
11 -55.3099 12 -54.3919 13 -54.2744 14 -55.8237 15 -54.3292
16 -54.4428 17 -55.6349 18 -54.2179 19 -54.3151 20 -55.3581
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3845.48280 -22.62411 -2979.25244 -190.43241 2248.95780 1106.97210
Hartree 5958.64260 9588.36950 6507.07066 -320.10064 1146.71294 198.90129
E(xc) -2772.92594 -2775.05639 -2772.54106 1.03702 5.77520 4.86913
Local -10750.76270-18299.91537-12223.04906 538.43227 -3324.51234 -1226.46009
n-local -1260.35154 -1259.13934 -1258.45471 -8.11320 -0.10960 -5.11438
augment 137.01761 139.29697 140.78659 -0.39775 2.29145 0.23707
Kinetic 11610.76231 11711.39055 11664.06810 -19.22867 -80.23710 -75.13894
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2829209 -12.8606485 -16.5543719 1.1966233 -1.1216519 4.2661948
in kB -12.0436686 -8.4718076 -10.9050064 0.7882621 -0.7388756 2.8103078
external PRESSURE = -10.4734942 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.654E+02 0.127E+02 -.856E+01 -.710E+02 -.129E+02 0.101E+02 0.557E+01 0.239E+00 -.156E+01 0.121E-03 0.766E-04 -.438E-03
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-----------------------------------------------------------------------------------------------
0.826E+01 0.551E+01 0.605E+02 0.263E-12 0.835E-12 0.181E-12 -.829E+01 -.555E+01 -.605E+02 0.506E-02 -.130E-01 -.263E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59033 5.95593 11.87521 -0.007492 -0.012316 -0.001253
0.29017 6.64884 12.46953 0.001396 -0.006565 0.005777
0.38224 7.92172 11.88869 0.007474 -0.001526 0.007817
12.77428 8.03871 10.85673 -0.005389 -0.004636 -0.004885
1.30962 8.86178 12.32310 0.004733 -0.000869 0.004348
2.12420 8.44249 13.36848 -0.008503 -0.002768 -0.004968
2.04656 7.15946 0.45827 -0.011423 -0.005224 -0.004868
1.13203 6.21130 0.01597 0.002434 -0.001145 0.006060
2.89729 7.12597 1.67470 -0.012060 -0.028921 -0.002570
3.02139 9.26894 0.73957 -0.006438 0.013449 -0.023850
3.65883 9.01657 3.10538 0.003316 0.005885 0.021279
4.59325 10.03929 3.25184 0.007098 0.011193 0.008196
4.67566 10.74671 4.45226 -0.003596 -0.003421 0.003372
3.81773 10.40835 5.49713 -0.000412 -0.003181 -0.010379
2.88556 9.37249 5.35772 -0.000563 0.003231 0.000077
2.80608 8.67760 4.16516 -0.005578 0.003551 0.009894
4.46273 12.20116 7.01814 0.000947 -0.009405 0.000698
5.85117 12.29900 7.04418 -0.004123 0.003707 -0.001171
6.43702 0.02326 7.61596 0.002410 -0.006698 0.000229
5.62883 1.03151 8.14265 -0.000088 0.008023 0.007457
4.23584 0.93999 8.07310 -0.000754 -0.000021 0.003879
3.65722 13.22311 7.50621 0.006944 -0.001552 -0.001468
7.17908 2.04727 9.84384 -0.000419 -0.004058 0.008343
7.29932 3.41513 10.41810 0.000032 -0.017271 -0.003990
6.34250 4.23169 9.80723 0.001363 -0.005584 -0.000391
5.66020 3.44006 8.76205 0.002108 -0.003286 -0.003084
6.13470 5.55949 10.16584 0.003386 -0.007453 -0.003406
7.00318 6.03614 11.13878 0.004850 0.019581 0.000528
7.98149 5.22813 11.72400 -0.002205 0.011063 -0.000341
8.15498 3.88620 11.40745 -0.009668 0.001309 -0.002501
8.83493 6.07929 12.57911 -0.006633 0.018014 -0.004845
7.19639 7.42766 11.62550 0.005655 0.009010 0.006648
9.26203 8.53404 12.56237 0.002028 -0.015304 -0.000785
10.26764 8.47236 0.06225 -0.003381 0.005207 -0.002849
11.26566 9.43664 0.08298 -0.001754 -0.000057 -0.001420
11.23878 10.48656 12.63992 0.002147 0.001538 -0.003690
10.20434 10.59104 11.71094 0.001360 -0.005287 -0.002325
9.21666 9.61297 11.66485 0.005661 -0.002561 0.003123
12.59264 11.92166 0.42140 0.007295 0.003511 -0.000868
0.46056 12.05002 0.79947 0.009900 0.001155 0.007557
0.77704 12.44165 2.10596 0.004753 0.001172 0.007558
13.21565 12.73887 2.99687 0.001448 0.000210 -0.002982
11.88188 12.71497 2.56576 0.005772 -0.000435 -0.001041
11.56536 12.29245 1.29124 0.004715 0.000725 0.003245
12.55947 12.25557 5.28832 0.008281 0.005757 0.000580
12.61276 12.96769 6.56941 -0.000176 0.003891 -0.001531
0.19923 0.48069 6.50751 0.007733 -0.000508 -0.004671
0.68358 0.53464 5.08368 0.007618 0.001252 0.000069
0.62175 1.16539 7.64378 0.001071 -0.005024 0.003179
13.32179 0.96137 8.79202 0.001231 0.008181 -0.001877
12.15332 0.20441 8.76248 0.012127 0.000941 -0.004249
11.78655 12.82782 7.67241 -0.001605 0.004976 0.002674
11.45348 0.31346 10.05325 0.012004 0.007466 0.001651
0.04898 1.48707 10.20806 0.004742 -0.008033 -0.003146
11.92333 1.46405 12.21779 -0.001763 0.000352 0.003553
10.57415 1.47406 12.61733 -0.000993 -0.000157 -0.000325
10.21108 1.91680 0.41713 0.004309 -0.001116 -0.003609
11.18492 2.38159 1.30244 0.001898 0.001115 0.009364
12.52951 2.34877 0.92750 0.001677 0.000459 -0.003049
12.90019 1.88086 13.14138 0.001794 0.000151 -0.000873
9.79132 3.36828 3.06216 0.008172 -0.005824 -0.006815
8.84181 4.00685 2.25734 0.002296 -0.000130 0.003037
7.77087 4.68265 2.84675 -0.003027 -0.002543 0.001905
7.64006 4.72324 4.23275 -0.007273 0.006312 -0.002415
8.58644 4.06986 5.03494 -0.008686 0.004548 -0.003142
9.65185 3.39109 4.45771 -0.002005 0.005563 -0.004292
5.40342 5.34346 5.39424 -0.005625 -0.000631 -0.005232
5.12804 6.48178 6.34386 0.004159 -0.009384 -0.011519
6.23812 7.33507 6.33843 -0.000085 -0.006327 -0.006402
7.18080 6.85087 5.30809 -0.004655 -0.002883 -0.003568
6.38777 8.40853 7.21263 -0.001459 -0.007952 -0.008166
5.31992 8.60863 8.07486 -0.001434 0.008770 0.001261
4.16488 7.82512 8.03093 -0.004066 0.008308 0.004149
4.03597 6.72934 7.17538 0.004404 0.004371 -0.004274
3.16504 8.44280 8.94704 -0.002657 0.001286 0.001212
5.12264 9.70344 9.05335 -0.001374 0.008109 0.008000
3.06283 10.72924 10.02565 -0.001403 -0.009396 -0.005450
1.70050 10.88271 9.74754 -0.004113 0.002710 0.001686
1.02844 12.04851 10.10152 0.000856 0.007585 0.000195
1.73194 13.12575 10.64652 0.003070 0.002299 0.002969
3.06165 12.93320 11.03448 -0.008176 -0.006402 0.000303
3.72071 11.73734 10.75170 -0.003463 -0.003146 0.003045
1.49993 3.63525 10.05646 0.009064 0.001907 -0.011946
0.09987 3.05965 10.21567 -0.001501 -0.004075 -0.001634
12.57337 3.57791 9.22888 -0.006069 0.012762 -0.017265
12.97027 4.27676 8.14078 -0.010901 0.010728 -0.011760
0.90714 4.50392 7.85955 -0.002234 -0.004118 -0.000712
1.86507 4.16871 8.75353 0.002581 -0.003216 -0.000910
11.07710 5.82735 7.92510 0.011475 -0.011472 0.003587
10.87306 6.95382 7.01144 0.000022 -0.009249 -0.001511
11.51779 6.66809 5.79889 0.003048 -0.012192 -0.005078
12.30388 5.42311 5.98515 -0.007351 -0.000977 0.009751
11.39338 7.49281 4.68410 -0.006605 0.001872 -0.000522
10.63510 8.63840 4.90056 -0.006122 0.004441 -0.011843
10.11343 8.97112 6.15264 -0.004896 0.007842 -0.006422
10.19084 8.13614 7.25418 -0.000913 -0.004905 -0.001254
9.33513 10.21708 6.02774 -0.014287 0.015312 0.009972
10.10076 9.62083 3.92180 -0.000835 -0.000188 0.004318
8.61404 11.64704 4.14604 -0.007630 -0.005419 -0.001025
7.81769 11.53099 3.00254 -0.003017 0.002243 -0.001035
7.02168 12.60025 2.59141 0.003397 -0.003022 0.001514
7.02518 0.38363 3.33839 -0.004435 0.003660 -0.000126
7.86323 0.51194 4.45094 -0.002520 -0.002055 -0.003344
8.65953 12.85748 4.85000 0.001049 -0.011032 -0.000693
5.57710 1.73465 1.94110 -0.001567 0.005682 -0.008323
4.38633 2.45830 2.04468 0.002868 0.001124 0.000234
3.74366 2.86343 0.87811 0.001348 -0.000253 -0.001184
4.26909 2.53976 13.09447 0.007585 -0.005387 -0.006412
5.45595 1.81160 13.01523 0.002309 -0.002836 0.004546
6.13035 1.41628 0.69876 -0.000886 0.000014 0.005429
12.05497 6.84715 10.95508 -0.000746 -0.003110 0.005776
3.40271 8.44146 1.83105 0.004508 0.000936 -0.004375
6.19284 2.14056 8.82713 0.007663 0.005301 0.010299
8.39636 7.41691 12.38026 0.007633 0.003315 -0.008576
13.39438 12.95120 4.39540 0.004775 -0.002707 -0.004097
12.28072 1.04889 10.90188 -0.012816 -0.002854 0.007982
6.71280 5.59958 4.88581 0.010799 0.012160 0.002435
3.76699 9.60646 9.49109 0.004123 -0.000543 -0.004104
12.04574 4.99148 7.33023 -0.009672 0.013650 0.013778
9.31020 10.53047 4.66561 0.001050 0.003854 0.002391
3.77917 11.02875 6.72012 -0.003001 0.008738 0.006364
12.15926 4.83764 12.12570 -0.004307 -0.008733 -0.000920
12.53689 8.94179 10.06701 -0.000821 0.006334 -0.006440
3.09044 6.19596 2.44278 0.006078 -0.000322 0.003074
3.32893 10.44232 0.60203 0.009388 0.003535 -0.001413
12.26931 11.42952 12.63420 0.007136 0.000290 -0.002235
7.74935 1.02747 10.19014 0.002064 0.002899 0.011036
4.80495 3.81840 7.97268 0.011635 0.002189 0.005423
9.75675 5.71798 13.29265 -0.004305 -0.005152 0.004224
6.48734 8.39980 11.41282 -0.008700 0.003255 -0.004305
10.94053 2.75665 2.61532 -0.007180 0.002754 -0.002037
11.94826 11.22380 5.04503 -0.004293 -0.007425 -0.001113
1.51613 1.26868 4.58362 0.002315 -0.004045 0.002658
10.33841 13.26289 10.29626 -0.002527 0.001828 -0.000152
2.26499 3.71527 11.02412 -0.001132 -0.000038 0.000760
1.22983 1.00862 10.85230 0.011125 -0.008875 -0.001986
4.70588 4.39351 5.10548 -0.008453 -0.001670 -0.001018
8.17679 7.41027 4.86973 -0.017824 -0.003704 0.006356
2.02685 8.04023 9.15887 0.003004 -0.003341 0.001056
5.93234 10.54692 9.39124 0.007754 -0.002667 -0.000827
6.19742 1.45454 3.14494 0.001408 -0.002090 0.001140
10.52446 5.62033 9.00429 0.002862 0.011676 -0.011050
13.05577 4.86071 5.20863 -0.001387 -0.000852 -0.009935
8.77734 10.83390 6.93258 0.007204 -0.004799 -0.001006
10.24222 9.63919 2.71401 0.000278 0.004074 0.003193
1.35241 9.86991 11.91668 0.002665 -0.010541 0.002696
1.03393 5.22596 0.47285 -0.005037 0.009904 -0.003768
5.23167 10.31292 2.41455 -0.002218 -0.009604 0.000118
5.38578 11.56580 4.55363 -0.010349 -0.011856 -0.004985
2.20497 9.15399 6.18170 0.006919 0.006174 -0.013088
2.06246 7.89073 4.04288 -0.002620 -0.004148 0.001912
6.49043 11.49146 6.69448 -0.000061 0.006864 0.007688
7.52101 0.07609 7.70306 -0.003450 0.009011 0.001995
3.61570 1.72273 8.50317 -0.000433 0.006946 0.000865
2.57971 13.08079 7.50087 0.003227 0.000962 0.007415
5.37599 6.17991 9.69235 -0.001891 0.011119 -0.000592
8.93371 3.27748 11.86645 -0.001536 -0.008294 0.008009
10.28385 7.66772 0.78904 0.001067 0.003123 -0.000834
12.04302 9.39037 0.84413 -0.004583 0.005640 0.001186
10.16574 11.43504 11.02564 0.003558 0.004782 -0.003206
8.41473 9.70218 10.93279 0.005653 -0.005726 0.000299
1.25875 11.79282 0.10372 0.006852 -0.001849 -0.003461
1.81836 12.47105 2.42840 0.000331 0.003752 -0.005777
11.08262 13.00276 3.24846 0.009204 0.003266 -0.004743
10.52635 12.22269 0.97272 0.004078 0.001735 -0.001565
1.48922 1.82281 7.61418 0.000254 -0.002478 0.003014
10.92107 12.16347 7.70230 -0.002316 0.002534 -0.002580
9.80777 1.10033 11.94063 -0.000081 0.003068 0.004006
9.16357 1.87690 0.71412 0.003719 -0.005034 0.002469
13.28892 2.66575 1.64422 -0.003643 -0.003251 0.000461
0.48706 1.84116 12.88545 -0.001510 0.001193 0.000542
8.97573 4.04564 1.17989 -0.001911 -0.003705 -0.000774
7.05134 5.21412 2.22204 0.001178 -0.000903 0.000269
8.49312 4.11764 6.12225 -0.000324 0.004825 0.002965
10.40383 2.89157 5.07017 0.001854 -0.002702 0.002506
7.26215 9.05883 7.22311 -0.002491 0.004782 0.005204
3.13997 6.11381 7.15325 -0.008674 -0.007995 -0.002358
1.12892 10.08325 9.28424 -0.004896 -0.011908 -0.000274
13.42989 12.07270 9.93946 0.009595 -0.004601 -0.001171
3.58729 0.33497 11.54879 0.000568 -0.009972 0.001898
4.76016 11.62019 11.04532 -0.000972 -0.014310 -0.001480
13.24299 3.35802 11.22656 -0.002418 -0.002399 0.004534
11.51749 3.40849 9.43414 -0.000810 0.002894 0.001189
1.17767 4.97653 6.91498 -0.003623 -0.005954 -0.004449
2.91695 4.38604 8.57251 -0.002534 -0.004390 -0.002275
11.82599 7.24261 3.71492 -0.002102 0.000059 -0.001501
9.74056 8.38033 8.21639 -0.005812 0.004400 0.004652
7.79551 10.59143 2.45062 0.004406 0.004599 0.007478
6.36626 12.48478 1.72911 0.007056 -0.000808 0.013421
7.84536 1.44869 5.00333 0.003922 0.003505 0.007137
9.28998 12.95309 5.73157 0.004536 -0.003984 0.002676
3.99845 2.70700 3.03346 0.000447 0.007723 0.000972
2.82354 3.44432 0.95321 -0.008981 0.006858 0.002171
5.87483 1.53111 12.04852 -0.006965 0.001857 0.001190
7.06924 0.86902 0.62429 -0.005738 0.004380 -0.004515
11.27289 6.59412 10.34246 0.004117 0.001182 0.006453
3.74908 2.85971 12.19401 -0.007991 0.001287 -0.003084
-----------------------------------------------------------------------------------
total drift: -0.031196 -0.044451 0.037499
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4200148488 eV
energy without entropy= -1428.4680385010 energy(sigma->0) = -1428.43602273
d Force = 0.3437097E-03[ 0.250E-03, 0.437E-03] d Energy = 0.3536233E-03-0.991E-05
d Force =-0.8128041E-01[-0.817E-01,-0.809E-01] d Ewald =-0.8127996E-01-0.458E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000354 1 .order -0.000344 -0.000437 -0.000250
(g-gl).g = 0.149E-02 g.g = 0.220E-02 gl.gl = 0.194E-02
g(Force) = 0.220E-02 g(Stress)= 0.000E+00 ortho =-0.199E-03
gamma = 0.76665
trial = 0.21357
opt step = 0.49909 (harmonic = 0.49909) maximal distance =0.00148332
next E = -1428.420172 (d E = -0.00051)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.8544957E-05 (-0.8152473E-02)
number of electron 692.0000017 magnetization
augmentation part 29.5190585 magnetization
free energy = -0.142842002999E+04 energy without entropy= -0.142846783462E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.1300014E-03 (-0.1767393E-03)
number of electron 692.0000017 magnetization
augmentation part 29.5189762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9903
0.9903
free energy = -0.142842015999E+04 energy without entropy= -0.142846792941E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1119279E-04 (-0.5964880E-05)
number of electron 692.0000017 magnetization
augmentation part 29.5192158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
0.9935 1.9588
free energy = -0.142842014880E+04 energy without entropy= -0.142846789781E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) : 0.1525928E-05 (-0.2281696E-05)
number of electron 692.0000017 magnetization
augmentation part 29.5192158 magnetization
free energy = -0.142842014728E+04 energy without entropy= -0.142846781166E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1030 2 -55.1903 3 -55.2105 4 -57.1280 5 -55.0500
6 -55.2558 7 -55.2709 8 -55.1572 9 -57.1942 10 -57.2180
11 -55.3127 12 -54.3941 13 -54.2778 14 -55.8254 15 -54.3327
16 -54.4450 17 -55.6350 18 -54.2172 19 -54.3147 20 -55.3583
21 -54.3710 22 -54.2073 23 -57.3757 24 -55.4890 25 -55.4862
26 -57.4233 27 -55.3886 28 -55.4954 29 -55.4618 30 -55.3089
31 -57.3552 32 -57.4004 33 -55.2721 34 -54.0749 35 -54.0294
36 -55.3885 37 -53.8377 38 -54.1026 39 -55.5318 40 -54.0985
41 -54.2665 42 -55.2149 43 -54.2278 44 -54.0855 45 -57.2674
46 -55.2938 47 -55.3735 48 -57.2588 49 -55.2406 50 -55.4482
51 -55.2145 52 -55.1612 53 -56.9044 54 -57.4576 55 -55.3313
56 -54.1621 57 -54.2528 58 -55.6571 59 -54.1352 60 -54.2296
61 -55.9381 62 -54.3411 63 -54.5195 64 -55.3619 65 -54.6286
66 -54.4721 67 -57.1747 68 -55.3483 69 -55.3530 70 -57.2419
71 -55.1934 72 -55.2961 73 -55.3411 74 -55.2726 75 -57.2851
76 -57.1298 77 -55.2692 78 -54.1311 79 -54.1854 80 -55.7098
81 -54.0953 82 -54.1506 83 -56.4123 84 -54.9808 85 -54.9756
86 -55.9957 87 -55.1459 88 -54.5833 89 -57.8272 90 -55.5580
91 -55.5642 92 -57.6749 93 -55.3714 94 -55.3995 95 -55.3807
96 -55.3617 97 -57.3042 98 -57.2499 99 -55.4015 100 -54.4991
101 -54.3841 102 -55.8131 103 -54.2634 104 -54.4763 105 -55.4119
106 -53.7408 107 -53.8056 108 -53.6054 109 -53.9361 110 -54.0027
111 -70.2327 112 -70.5754 113 -70.8621 114 -70.8195 115 -70.6485
116 -70.5298 117 -70.5520 118 -70.6540 119 -71.1401 120 -70.7549
121 -77.2253 122 -75.7970 123 -75.7721 124 -75.8968 125 -75.9573
126 -76.8193 127 -76.0515 128 -76.1457 129 -76.1011 130 -76.1061
131 -77.2642 132 -76.0495 133 -75.8928 134 -75.4911 135 -75.7191
136 -77.1653 137 -75.8069 138 -75.9813 139 -75.9732 140 -75.8402
141 -77.0823 142 -76.6551 143 -76.4005 144 -76.0201 145 -75.9429
146 -37.9130 147 -38.0645 148 -37.5799 149 -37.5843 150 -37.7079
151 -37.7259 152 -37.4490 153 -37.4654 154 -37.7154 155 -37.6153
156 -38.3717 157 -38.1747 158 -37.2366 159 -37.3732 160 -36.9232
161 -37.2398 162 -37.2938 163 -37.3807 164 -37.5356 165 -37.3966
166 -38.2446 167 -38.0805 168 -37.2068 169 -37.6786 170 -37.3701
171 -37.3989 172 -37.5768 173 -37.6851 174 -37.9980 175 -37.8296
176 -38.1378 177 -38.2281 178 -37.2359 179 -37.6387 180 -37.3326
181 -37.1609 182 -37.8351 183 -38.0672 184 -38.1466 185 -37.7079
186 -38.2914 187 -38.3328 188 -37.6599 189 -37.7015 190 -37.5586
191 -37.7721 192 -36.8334 193 -37.0040 194 -37.2954 195 -37.5331
196 -39.8160 197 -36.7732
E-fermi : -0.3404 XC(G=0): -7.3933 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9461 2.00000
2 -22.6644 2.00000
3 -22.6327 2.00000
4 -22.5918 2.00000
5 -22.5833 2.00000
6 -22.5311 2.00000
7 -22.5201 2.00000
8 -22.4925 2.00000
9 -22.4187 2.00000
10 -22.3987 2.00000
11 -22.3593 2.00000
12 -22.3567 2.00000
13 -22.3119 2.00000
14 -22.2494 2.00000
15 -22.1829 2.00000
16 -22.0568 2.00000
17 -22.0394 2.00000
18 -21.9322 2.00000
19 -21.8817 2.00000
20 -21.8500 2.00000
21 -21.8393 2.00000
22 -21.8176 2.00000
23 -21.7613 2.00000
24 -21.6972 2.00000
25 -21.4563 2.00000
26 -20.2388 2.00000
27 -19.9102 2.00000
28 -19.8437 2.00000
29 -19.8337 2.00000
30 -19.7353 2.00000
31 -19.6975 2.00000
32 -19.6953 2.00000
33 -19.6595 2.00000
34 -19.6167 2.00000
35 -19.3411 2.00000
36 -18.1258 2.00000
37 -18.0602 2.00000
38 -17.9322 2.00000
39 -17.8954 2.00000
40 -17.7073 2.00000
41 -17.2441 2.00000
42 -17.0909 2.00000
43 -17.0742 2.00000
44 -16.9323 2.00000
45 -16.8598 2.00000
46 -16.8033 2.00000
47 -16.7262 2.00000
48 -16.6467 2.00000
49 -16.5477 2.00000
50 -16.3576 2.00000
51 -15.9792 2.00000
52 -15.9099 2.00000
53 -15.8186 2.00000
54 -15.7085 2.00000
55 -15.5793 2.00000
56 -15.3226 2.00000
57 -15.2375 2.00000
58 -15.2115 2.00000
59 -15.0341 2.00000
60 -14.9634 2.00000
61 -14.9479 2.00000
62 -14.7379 2.00000
63 -14.7050 2.00000
64 -14.6769 2.00000
65 -14.3802 2.00000
66 -14.2928 2.00000
67 -14.2513 2.00000
68 -14.1829 2.00000
69 -14.1527 2.00000
70 -14.1314 2.00000
71 -14.0434 2.00000
72 -13.9867 2.00000
73 -13.9419 2.00000
74 -13.9321 2.00000
75 -13.8821 2.00000
76 -13.8222 2.00000
77 -13.6652 2.00000
78 -13.5971 2.00000
79 -13.4445 2.00000
80 -13.3339 2.00000
81 -12.9973 2.00000
82 -12.8736 2.00000
83 -12.8460 2.00000
84 -12.7449 2.00000
85 -12.6141 2.00000
86 -12.5234 2.00000
87 -12.5118 2.00000
88 -12.4561 2.00000
89 -12.4009 2.00000
90 -12.2406 2.00000
91 -12.1288 2.00000
92 -11.9599 2.00000
93 -11.9248 2.00000
94 -11.7005 2.00000
95 -11.6664 2.00000
96 -11.5737 2.00000
97 -11.4180 2.00000
98 -11.4035 2.00000
99 -11.2744 2.00000
100 -11.1669 2.00000
101 -11.1291 2.00000
102 -11.0243 2.00000
103 -10.9981 2.00000
104 -10.9541 2.00000
105 -10.9341 2.00000
106 -10.8547 2.00000
107 -10.7920 2.00000
108 -10.6433 2.00000
109 -10.6090 2.00000
110 -10.5229 2.00000
111 -10.5000 2.00000
112 -10.4824 2.00000
113 -10.3747 2.00000
114 -10.3314 2.00000
115 -10.2914 2.00000
116 -10.2287 2.00000
117 -10.2212 2.00000
118 -10.1573 2.00000
119 -10.1364 2.00000
120 -10.0569 2.00000
121 -10.0090 2.00000
122 -9.9604 2.00000
123 -9.8740 2.00000
124 -9.7520 2.00000
125 -9.6654 2.00000
126 -9.5259 2.00000
127 -9.4229 2.00000
128 -9.3725 2.00000
129 -9.2790 2.00000
130 -9.1702 2.00000
131 -9.1327 2.00000
132 -9.0709 2.00000
133 -9.0533 2.00000
134 -8.9975 2.00000
135 -8.9040 2.00000
136 -8.8142 2.00000
137 -8.7723 2.00000
138 -8.7551 2.00000
139 -8.7388 2.00000
140 -8.6619 2.00000
141 -8.6530 2.00000
142 -8.4204 2.00000
143 -8.3557 2.00000
144 -8.3019 2.00000
145 -8.2363 2.00000
146 -8.0985 2.00000
147 -8.0619 2.00000
148 -8.0366 2.00000
149 -7.9738 2.00000
150 -7.8638 2.00000
151 -7.8202 2.00000
152 -7.8031 2.00000
153 -7.7528 2.00000
154 -7.7423 2.00000
155 -7.6723 2.00000
156 -7.6289 2.00000
157 -7.5828 2.00000
158 -7.5266 2.00000
159 -7.4848 2.00000
160 -7.3821 2.00000
161 -7.3453 2.00000
162 -7.3002 2.00000
163 -7.2566 2.00000
164 -7.1704 2.00000
165 -7.1496 2.00000
166 -7.1121 2.00000
167 -7.0967 2.00000
168 -7.0770 2.00000
169 -7.0729 2.00000
170 -7.0601 2.00000
171 -7.0042 2.00000
172 -6.9840 2.00000
173 -6.9715 2.00000
174 -6.9602 2.00000
175 -6.9199 2.00000
176 -6.8881 2.00000
177 -6.8667 2.00000
178 -6.8443 2.00000
179 -6.8088 2.00000
180 -6.7767 2.00000
181 -6.7664 2.00000
182 -6.7496 2.00000
183 -6.6997 2.00000
184 -6.6926 2.00000
185 -6.6419 2.00000
186 -6.6378 2.00000
187 -6.6134 2.00000
188 -6.5920 2.00000
189 -6.5410 2.00000
190 -6.5264 2.00000
191 -6.4736 2.00000
192 -6.4316 2.00000
193 -6.4122 2.00000
194 -6.3909 2.00000
195 -6.3516 2.00000
196 -6.3326 2.00000
197 -6.3278 2.00000
198 -6.3100 2.00000
199 -6.2893 2.00000
200 -6.2425 2.00000
201 -6.2259 2.00000
202 -6.1819 2.00000
203 -6.1473 2.00000
204 -6.1334 2.00000
205 -6.1020 2.00000
206 -6.0751 2.00000
207 -6.0648 2.00000
208 -6.0525 2.00000
209 -6.0046 2.00000
210 -5.9842 2.00000
211 -5.9593 2.00000
212 -5.9482 2.00000
213 -5.9036 2.00000
214 -5.8960 2.00000
215 -5.8686 2.00000
216 -5.8624 2.00000
217 -5.8446 2.00000
218 -5.8192 2.00000
219 -5.8075 2.00000
220 -5.7761 2.00000
221 -5.7524 2.00000
222 -5.7244 2.00000
223 -5.7070 2.00000
224 -5.6625 2.00000
225 -5.6428 2.00000
226 -5.6336 2.00000
227 -5.5914 2.00000
228 -5.5701 2.00000
229 -5.5271 2.00000
230 -5.5025 2.00000
231 -5.4854 2.00000
232 -5.4701 2.00000
233 -5.4670 2.00000
234 -5.4143 2.00000
235 -5.4065 2.00000
236 -5.3511 2.00000
237 -5.3273 2.00000
238 -5.3065 2.00000
239 -5.2797 2.00000
240 -5.2583 2.00000
241 -5.2349 2.00000
242 -5.2064 2.00000
243 -5.1881 2.00000
244 -5.1576 2.00000
245 -5.1348 2.00000
246 -5.1255 2.00000
247 -5.0701 2.00000
248 -5.0551 2.00000
249 -5.0448 2.00000
250 -5.0287 2.00000
251 -5.0088 2.00000
252 -4.9604 2.00000
253 -4.9277 2.00000
254 -4.9171 2.00000
255 -4.8868 2.00000
256 -4.8654 2.00000
257 -4.8015 2.00000
258 -4.7905 2.00000
259 -4.7709 2.00000
260 -4.7359 2.00000
261 -4.7218 2.00000
262 -4.6816 2.00000
263 -4.6469 2.00000
264 -4.5981 2.00000
265 -4.5806 2.00000
266 -4.5152 2.00000
267 -4.4398 2.00000
268 -4.3501 2.00000
269 -4.2934 2.00000
270 -4.2700 2.00000
271 -4.2476 2.00000
272 -4.1018 2.00000
273 -4.0980 2.00000
274 -4.0640 2.00000
275 -4.0352 2.00000
276 -3.9486 2.00000
277 -3.9437 2.00000
278 -3.8206 2.00000
279 -3.7643 2.00000
280 -3.6576 2.00000
281 -3.5601 2.00000
282 -3.5196 2.00000
283 -3.4099 2.00000
284 -3.3973 2.00000
285 -3.3726 2.00000
286 -3.3558 2.00000
287 -3.2208 2.00000
288 -3.0902 2.00000
289 -3.0137 2.00000
290 -2.9401 2.00000
291 -2.8887 2.00000
292 -2.8585 2.00000
293 -2.8280 2.00000
294 -2.8224 2.00000
295 -2.8021 2.00000
296 -2.7664 2.00000
297 -2.7361 2.00000
298 -2.7052 2.00000
299 -2.6951 2.00000
300 -2.6338 2.00000
301 -2.5891 2.00000
302 -2.5799 2.00000
303 -2.5513 2.00000
304 -2.5142 2.00000
305 -2.4653 2.00000
306 -2.4451 2.00000
307 -2.4247 2.00000
308 -2.3425 2.00000
309 -2.3278 2.00000
310 -2.3247 2.00000
311 -2.3059 2.00000
312 -2.2748 2.00000
313 -2.2529 2.00000
314 -2.2394 2.00000
315 -2.1876 2.00000
316 -2.1700 2.00000
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326 -1.7425 2.00000
327 -1.7272 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
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-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.572 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.128 -4.359 -0.449 -0.026 -0.316 -0.105 -0.003 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3846.02271 -23.88114 -2977.34563 -190.72938 2249.03686 1106.95200
Hartree 5958.09801 9587.63134 6508.40628 -320.49040 1146.88309 198.94504
E(xc) -2772.94570 -2775.07828 -2772.55844 1.03804 5.77486 4.86861
Local -10749.62633-18297.98721-12226.21418 539.14835 -3324.79354 -1226.48969
n-local -1260.38479 -1259.17007 -1258.47968 -8.12495 -0.11266 -5.11788
augment 137.01726 139.29842 140.78248 -0.39818 2.29215 0.23765
Kinetic 11610.87419 11711.56873 11664.09221 -19.21406 -80.21969 -75.13311
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1725328 -12.8006573 -16.4994135 1.2294257 -1.1389269 4.2626098
in kB -11.9709517 -8.4322891 -10.8688032 0.8098703 -0.7502553 2.8079463
external PRESSURE = -10.4240146 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.828E+01 0.550E+01 0.605E+02 0.856E-12 0.533E-12 -.579E-12 -.830E+01 -.552E+01 -.604E+02 -.758E-02 -.230E-01 -.108E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58997 5.95584 11.87530 -0.003718 -0.018681 0.004423
0.28998 6.64849 12.46974 -0.003900 0.006280 -0.004538
0.38209 7.92154 11.88873 0.008163 -0.009465 0.011823
12.77413 8.03844 10.85681 -0.003706 -0.001948 -0.005709
1.30965 8.86147 12.32309 -0.005174 -0.004918 -0.002728
2.12401 8.44223 13.36823 0.003617 -0.009487 0.011347
2.04647 7.15917 0.45827 -0.014050 -0.001627 -0.009809
1.13176 6.21113 0.01607 0.007021 -0.001175 0.009112
2.89727 7.12576 1.67453 -0.012121 -0.024309 -0.001826
3.02146 9.26859 0.73934 -0.009091 0.006537 -0.023511
3.65887 9.01650 3.10554 -0.009075 -0.012921 -0.001684
4.59295 10.03883 3.25205 0.022816 0.024461 0.003318
4.67527 10.74624 4.45237 0.021488 0.019574 -0.004922
3.81747 10.40798 5.49664 0.000138 0.018652 0.032374
2.88555 9.37245 5.35719 -0.025158 -0.007026 0.028738
2.80599 8.67752 4.16499 -0.008992 -0.002819 0.004113
4.46249 12.20089 7.01813 0.016134 0.004487 0.006185
5.85115 12.29873 7.04423 -0.014805 0.013051 0.001139
6.43688 0.02313 7.61591 -0.007614 -0.002385 0.002689
5.62890 1.03172 8.14278 0.011167 0.005107 0.006346
4.23605 0.93997 8.07318 -0.003771 0.005289 0.006630
3.65738 13.22311 7.50647 0.006711 -0.005019 -0.004326
7.17904 2.04742 9.84431 0.000011 0.004490 0.009242
7.29936 3.41535 10.41855 -0.004561 -0.021717 -0.010905
6.34270 4.23172 9.80728 -0.001914 0.014679 0.005039
5.66062 3.44025 8.76202 0.000174 0.000362 -0.002620
6.13479 5.55979 10.16589 0.005435 -0.021118 -0.007161
7.00318 6.03633 11.13884 0.002566 0.026740 0.001205
7.98130 5.22882 11.72447 0.001981 -0.030460 -0.010474
8.15474 3.88624 11.40783 -0.007351 0.029426 0.009407
8.83464 6.07962 12.57927 0.009381 0.019542 0.007811
7.19642 7.42782 11.62546 -0.000333 0.017955 0.006106
9.26214 8.53427 12.56243 0.006614 -0.016480 -0.000431
10.26779 8.47267 0.06226 -0.001418 0.008780 -0.002982
11.26591 9.43701 0.08286 -0.006132 -0.007261 0.000051
11.23933 10.48670 12.63983 -0.002330 0.009053 -0.013155
10.20501 10.59135 11.71057 -0.001537 -0.019078 0.007372
9.21734 9.61309 11.66482 0.002963 0.002119 0.000725
12.59308 11.92172 0.42131 0.016754 0.006282 0.002382
0.46112 12.05012 0.79937 0.005511 0.002190 0.014497
0.77755 12.44179 2.10606 -0.005431 -0.002510 -0.000109
13.21606 12.73881 2.99694 0.003820 0.002322 -0.005727
11.88237 12.71514 2.56570 0.005791 -0.003183 -0.003195
11.56585 12.29263 1.29116 0.003098 -0.000116 0.001614
12.55971 12.25576 5.28838 0.005310 -0.001107 -0.003236
12.61289 12.96778 6.56957 0.004014 0.004305 -0.010820
0.19960 0.48056 6.50751 0.004842 0.002016 0.007642
0.68397 0.53453 5.08398 0.016876 0.009092 -0.016756
0.62197 1.16516 7.64405 0.012469 0.001286 -0.011116
13.32203 0.96148 8.79201 -0.004265 0.003715 0.003715
12.15349 0.20470 8.76238 0.008049 -0.001458 -0.002341
11.78656 12.82805 7.67238 0.003459 0.009632 0.005876
11.45356 0.31387 10.05313 0.015189 0.007342 0.000103
0.04922 1.48690 10.20799 0.003898 -0.001789 0.003248
11.92339 1.46409 12.21769 -0.008833 0.000179 0.009217
10.57407 1.47387 12.61728 0.010038 0.006083 0.010007
10.21110 1.91659 0.41718 0.005586 0.000875 -0.000741
11.18491 2.38161 1.30262 0.004083 -0.002663 -0.000662
12.52952 2.34868 0.92757 -0.000979 -0.001165 -0.008088
12.90024 1.88075 13.14133 -0.012096 0.003047 0.006260
9.79157 3.36822 3.06200 -0.003208 0.000198 0.003062
8.84188 4.00671 2.25736 -0.000025 0.002562 -0.008218
7.77078 4.68263 2.84655 0.002037 -0.007512 0.002891
7.63979 4.72320 4.23250 -0.004739 0.010101 -0.000658
8.58631 4.07003 5.03470 -0.005398 0.001028 -0.006732
9.65186 3.39123 4.45762 0.000498 0.003510 -0.002182
5.40297 5.34340 5.39408 0.011049 0.009042 -0.006200
5.12773 6.48165 6.34364 0.005760 -0.009679 -0.012702
6.23781 7.33483 6.33816 0.001150 0.005941 0.004133
7.18046 6.85090 5.30797 -0.005631 -0.008681 -0.005362
6.38747 8.40837 7.21257 0.001666 -0.016603 -0.018091
5.31972 8.60842 8.07462 -0.006891 0.013995 0.010678
4.16459 7.82513 8.03098 -0.001381 -0.007735 -0.010512
4.03580 6.72923 7.17504 -0.006506 0.010963 0.009276
3.16496 8.44259 8.94719 -0.001571 -0.001449 -0.000827
5.12250 9.70326 9.05336 0.001350 -0.003578 -0.000849
3.06302 10.72888 10.02575 -0.013664 -0.013281 -0.010022
1.70058 10.88246 9.74762 -0.001157 -0.001309 0.000301
1.02859 12.04823 10.10162 -0.009355 0.004223 -0.004755
1.73181 13.12541 10.64652 0.010379 0.011804 0.008097
3.06142 12.93290 11.03480 -0.005321 -0.008227 -0.001809
3.72032 11.73698 10.75193 0.011557 -0.001286 0.006575
1.50013 3.63534 10.05624 0.005268 -0.001168 -0.011765
0.10007 3.05961 10.21578 -0.000399 -0.004663 -0.012876
12.57338 3.57792 9.22893 -0.001851 0.012342 -0.015056
12.97026 4.27666 8.14069 -0.015968 0.010327 -0.007953
0.90717 4.50350 7.85943 -0.002980 0.004414 -0.014383
1.86525 4.16852 8.75324 0.002077 -0.002894 0.000711
11.07722 5.82727 7.92481 -0.000121 -0.008129 0.015607
10.87298 6.95346 7.01111 -0.010777 0.004137 0.005658
11.51750 6.66787 5.79867 0.008351 -0.013376 -0.011949
12.30369 5.42294 5.98505 -0.006171 -0.000534 0.002733
11.39320 7.49255 4.68386 -0.014871 0.016151 0.003403
10.63484 8.63855 4.90047 0.007495 -0.016696 -0.017397
10.11333 8.97095 6.15249 -0.006041 0.005782 0.006247
10.19080 8.13601 7.25426 0.008158 -0.013686 -0.020183
9.33517 10.21687 6.02790 -0.018996 0.025642 0.010581
10.10070 9.62087 3.92175 -0.005403 0.005932 0.014533
8.61412 11.64732 4.14633 -0.015830 -0.014008 -0.015127
7.81756 11.53130 3.00268 0.005486 -0.000229 0.008222
7.02163 12.60035 2.59165 0.005409 0.011711 0.010955
7.02488 0.38415 3.33843 0.007561 -0.008481 0.005797
7.86306 0.51243 4.45113 -0.007577 -0.014052 -0.017834
8.65921 12.85767 4.84981 0.009647 -0.000406 0.015500
5.57686 1.73508 1.94075 0.005119 0.001604 0.009899
4.38631 2.45881 2.04441 -0.006413 0.005255 0.008143
3.74343 2.86379 0.87803 0.004496 -0.003693 -0.008352
4.26878 2.53969 13.09435 -0.002324 0.002747 -0.006936
5.45555 1.81182 13.01518 0.005461 -0.005851 0.006468
6.13006 1.41671 0.69876 0.005716 -0.005227 -0.004310
12.05482 6.84704 10.95526 -0.000279 -0.002302 0.006435
3.40276 8.44119 1.83079 0.007358 0.005843 0.006868
6.19328 2.14100 8.82733 -0.000747 -0.013777 -0.000671
8.39646 7.41710 12.37998 0.009245 0.012177 -0.004906
13.39476 12.95124 4.39538 0.002087 -0.003011 0.005791
12.28076 1.04896 10.90198 -0.006116 -0.003143 -0.001069
6.71275 5.59979 4.88561 -0.001288 0.000906 0.003230
3.76716 9.60603 9.49105 -0.003540 0.012501 0.005384
12.04556 4.99175 7.33033 0.009802 -0.002274 0.007975
9.31017 10.53063 4.66579 0.002460 0.002667 0.002748
3.77904 11.02904 6.72044 -0.013049 -0.021586 -0.025594
12.15886 4.83753 12.12582 -0.003552 -0.007106 -0.002718
12.53687 8.94138 10.06687 -0.000680 0.006590 -0.004761
3.09052 6.19605 2.44283 0.006024 -0.007850 0.006269
3.32922 10.44178 0.60186 0.009960 0.015242 -0.003284
12.26986 11.42968 12.63412 0.006324 -0.000898 -0.003460
7.74901 1.02770 10.19093 0.005908 -0.005674 0.010973
4.80546 3.81861 7.97252 0.011289 0.000823 0.006574
9.75641 5.71845 13.29329 -0.013878 -0.003879 -0.006413
6.48709 8.39995 11.41316 -0.004253 -0.000754 -0.004945
10.94055 2.75678 2.61537 0.000401 -0.001957 -0.003883
11.94851 11.22392 5.04502 -0.002428 -0.002164 0.000655
1.51661 1.26861 4.58359 -0.007646 -0.011090 0.011447
10.33845 13.26358 10.29601 -0.008703 -0.003191 0.001303
2.26505 3.71555 11.02390 0.002713 0.000324 0.004140
1.22992 1.00841 10.85229 0.010353 -0.010879 -0.003217
4.70576 4.39353 5.10515 -0.017289 -0.012824 -0.002786
8.17634 7.41024 4.86957 -0.007526 0.003923 0.005244
2.02686 8.04004 9.15933 -0.000822 -0.003856 0.000355
5.93233 10.54646 9.39116 0.012072 0.006578 0.002874
6.19740 1.45477 3.14485 -0.009961 0.007998 -0.008363
10.52442 5.62039 9.00405 0.005349 0.012634 -0.012720
13.05532 4.86039 5.20829 -0.003206 0.001595 -0.002013
8.77755 10.83381 6.93288 0.009448 -0.008922 -0.004760
10.24223 9.63941 2.71411 0.001307 0.003670 -0.006776
1.35246 9.86933 11.91674 0.003063 -0.001826 -0.000645
1.03364 5.22599 0.47301 -0.005503 0.004799 -0.001545
5.23152 10.31262 2.41494 -0.001871 -0.009797 -0.000854
5.38572 11.56577 4.55380 -0.022158 -0.025914 -0.006959
2.20444 9.15375 6.18140 0.018420 0.010668 -0.025395
2.06230 7.89075 4.04263 -0.002938 -0.004681 0.002233
6.49047 11.49139 6.69474 0.003247 0.002231 0.005371
7.52060 0.07584 7.70278 0.007434 0.009945 0.003390
3.61575 1.72268 8.50304 -0.000836 0.007882 0.001848
2.57992 13.08083 7.50147 0.001259 0.001281 0.006899
5.37628 6.18037 9.69244 -0.003440 0.011253 -0.002023
8.93331 3.27761 11.86709 -0.000289 -0.009253 0.008432
10.28398 7.66850 0.78945 0.000769 0.000303 0.000118
12.04309 9.39077 0.84406 -0.002204 0.005279 0.003833
10.16616 11.43498 11.02511 0.004525 0.009840 -0.005895
8.41528 9.70212 10.93293 0.005365 -0.004587 -0.001521
1.25946 11.79294 0.10374 0.005391 -0.001651 -0.003402
1.81866 12.47113 2.42843 0.007694 0.004306 -0.003091
11.08309 13.00289 3.24822 0.006971 0.004247 -0.002137
10.52682 12.22296 0.97250 0.006132 0.001829 -0.000159
1.48963 1.82263 7.61436 -0.004132 -0.006089 0.003676
10.92117 12.16392 7.70225 -0.007481 -0.001241 -0.002362
9.80772 1.10022 11.94100 -0.006432 -0.000560 -0.003362
9.16359 1.87657 0.71442 0.005655 -0.005010 0.000958
13.28895 2.66551 1.64419 -0.001742 -0.002244 0.002379
0.48678 1.84099 12.88544 0.009437 0.001014 -0.001449
8.97569 4.04544 1.17963 -0.002544 -0.003827 0.007846
7.05130 5.21383 2.22171 -0.000332 0.000832 -0.001481
8.49304 4.11774 6.12190 -0.001032 0.005490 0.006599
10.40393 2.89164 5.07029 -0.003034 0.000713 -0.000850
7.26182 9.05863 7.22312 -0.001208 0.005393 0.004956
3.13964 6.11363 7.15291 -0.004027 -0.005088 -0.002230
1.12879 10.08308 9.28443 -0.004287 -0.012084 -0.000634
13.42998 12.07242 9.93942 0.011533 -0.004609 -0.001055
3.58751 0.33445 11.54911 -0.002441 -0.010505 0.001011
4.75986 11.61969 11.04564 -0.004066 -0.012538 -0.001963
13.24338 3.35773 11.22660 -0.004226 -0.000090 0.009106
11.51762 3.40853 9.43460 -0.002522 0.003637 0.000347
1.17758 4.97607 6.91447 -0.005486 -0.009777 0.004075
2.91707 4.38617 8.57214 -0.002821 -0.005458 -0.002221
11.82585 7.24243 3.71471 -0.001870 -0.000051 -0.002274
9.74071 8.38006 8.21629 -0.009198 0.006617 0.012301
7.79527 10.59182 2.45083 0.004805 0.001232 0.005619
6.36641 12.48500 1.72969 -0.000966 -0.003085 0.001927
7.84549 1.44894 5.00345 0.003703 0.010399 0.011638
9.28980 12.95351 5.73141 0.002495 -0.004788 0.000312
3.99823 2.70785 3.03314 0.003337 0.005635 -0.001069
2.82334 3.44462 0.95288 -0.010764 0.008133 0.003565
5.87425 1.53110 12.04867 -0.004206 0.000689 -0.003985
7.06905 0.86947 0.62419 -0.008561 0.005631 -0.003741
11.27288 6.59412 10.34268 -0.001288 -0.000733 0.002034
3.74865 2.85962 12.19384 -0.006396 -0.000167 -0.000706
-----------------------------------------------------------------------------------
total drift: -0.027872 -0.045897 0.031530
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4201472758 eV
energy without entropy= -1428.4678116627 energy(sigma->0) = -1428.43603540
d Force = 0.1245548E-03[-0.853E-04, 0.334E-03] d Energy = 0.1324269E-03-0.787E-05
d Force =-0.1099132E+00[-0.111E+00,-0.109E+00] d Ewald =-0.1099121E+00-0.109E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2187253E-03 (-0.5483974E-02)
number of electron 692.0000016 magnetization
augmentation part 29.5195261 magnetization
free energy = -0.142842036753E+04 energy without entropy= -0.142846804111E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.9413837E-04 (-0.1202450E-03)
number of electron 692.0000016 magnetization
augmentation part 29.5197221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9159
0.9159
free energy = -0.142842046167E+04 energy without entropy= -0.142846809267E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) : 0.7062394E-05 (-0.3375413E-05)
number of electron 692.0000016 magnetization
augmentation part 29.5197221 magnetization
free energy = -0.142842045460E+04 energy without entropy= -0.142846809995E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1041 2 -55.1907 3 -55.2106 4 -57.1280 5 -55.0500
6 -55.2568 7 -55.2720 8 -55.1579 9 -57.1947 10 -57.2176
11 -55.3133 12 -54.3943 13 -54.2783 14 -55.8264 15 -54.3335
16 -54.4459 17 -55.6355 18 -54.2175 19 -54.3143 20 -55.3583
21 -54.3710 22 -54.2072 23 -57.3759 24 -55.4891 25 -55.4861
26 -57.4235 27 -55.3885 28 -55.4951 29 -55.4610 30 -55.3086
31 -57.3550 32 -57.4012 33 -55.2717 34 -54.0745 35 -54.0287
36 -55.3882 37 -53.8376 38 -54.1018 39 -55.5313 40 -54.0988
41 -54.2666 42 -55.2145 43 -54.2269 44 -54.0846 45 -57.2663
46 -55.2938 47 -55.3736 48 -57.2596 49 -55.2408 50 -55.4484
51 -55.2145 52 -55.1610 53 -56.9033 54 -57.4581 55 -55.3313
56 -54.1617 57 -54.2525 58 -55.6570 59 -54.1351 60 -54.2295
61 -55.9382 62 -54.3405 63 -54.5191 64 -55.3615 65 -54.6278
66 -54.4716 67 -57.1754 68 -55.3490 69 -55.3532 70 -57.2419
71 -55.1932 72 -55.2965 73 -55.3414 74 -55.2736 75 -57.2864
76 -57.1302 77 -55.2695 78 -54.1314 79 -54.1855 80 -55.7107
81 -54.0953 82 -54.1507 83 -56.4123 84 -54.9807 85 -54.9759
86 -55.9964 87 -55.1469 88 -54.5842 89 -57.8275 90 -55.5571
91 -55.5636 92 -57.6753 93 -55.3712 94 -55.3987 95 -55.3801
96 -55.3606 97 -57.3048 98 -57.2491 99 -55.4013 100 -54.4982
101 -54.3832 102 -55.8131 103 -54.2635 104 -54.4758 105 -55.4126
106 -53.7413 107 -53.8060 108 -53.6059 109 -53.9357 110 -54.0024
111 -70.2342 112 -70.5723 113 -70.8622 114 -70.8212 115 -70.6475
116 -70.5308 117 -70.5527 118 -70.6559 119 -71.1426 120 -70.7539
121 -77.2258 122 -75.7990 123 -75.7717 124 -75.8983 125 -75.9564
126 -76.8203 127 -76.0510 128 -76.1456 129 -76.1004 130 -76.1076
131 -77.2664 132 -76.0475 133 -75.8951 134 -75.4881 135 -75.7190
136 -77.1668 137 -75.8080 138 -75.9797 139 -75.9751 140 -75.8396
141 -77.0834 142 -76.6542 143 -76.4013 144 -76.0220 145 -75.9413
146 -37.9144 147 -38.0672 148 -37.5817 149 -37.5863 150 -37.7115
151 -37.7276 152 -37.4487 153 -37.4653 154 -37.7158 155 -37.6147
156 -38.3697 157 -38.1717 158 -37.2352 159 -37.3731 160 -36.9219
161 -37.2388 162 -37.2931 163 -37.3819 164 -37.5348 165 -37.3951
166 -38.2454 167 -38.0800 168 -37.2064 169 -37.6776 170 -37.3698
171 -37.3991 172 -37.5761 173 -37.6847 174 -37.9966 175 -37.8278
176 -38.1363 177 -38.2269 178 -37.2353 179 -37.6401 180 -37.3318
181 -37.1615 182 -37.8342 183 -38.0671 184 -38.1472 185 -37.7092
186 -38.2899 187 -38.3300 188 -37.6594 189 -37.7018 190 -37.5572
191 -37.7721 192 -36.8337 193 -37.0034 194 -37.2954 195 -37.5332
196 -39.8174 197 -36.7735
E-fermi : -0.3405 XC(G=0): -7.3932 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9482 2.00000
2 -22.6660 2.00000
3 -22.6328 2.00000
4 -22.5946 2.00000
5 -22.5840 2.00000
6 -22.5321 2.00000
7 -22.5205 2.00000
8 -22.4928 2.00000
9 -22.4190 2.00000
10 -22.3987 2.00000
11 -22.3594 2.00000
12 -22.3567 2.00000
13 -22.3130 2.00000
14 -22.2491 2.00000
15 -22.1838 2.00000
16 -22.0572 2.00000
17 -22.0400 2.00000
18 -21.9334 2.00000
19 -21.8836 2.00000
20 -21.8510 2.00000
21 -21.8397 2.00000
22 -21.8167 2.00000
23 -21.7587 2.00000
24 -21.6977 2.00000
25 -21.4557 2.00000
26 -20.2414 2.00000
27 -19.9107 2.00000
28 -19.8454 2.00000
29 -19.8335 2.00000
30 -19.7350 2.00000
31 -19.6972 2.00000
32 -19.6924 2.00000
33 -19.6606 2.00000
34 -19.6183 2.00000
35 -19.3423 2.00000
36 -18.1251 2.00000
37 -18.0599 2.00000
38 -17.9325 2.00000
39 -17.8957 2.00000
40 -17.7086 2.00000
41 -17.2439 2.00000
42 -17.0910 2.00000
43 -17.0743 2.00000
44 -16.9322 2.00000
45 -16.8600 2.00000
46 -16.8036 2.00000
47 -16.7265 2.00000
48 -16.6469 2.00000
49 -16.5479 2.00000
50 -16.3582 2.00000
51 -15.9791 2.00000
52 -15.9101 2.00000
53 -15.8192 2.00000
54 -15.7089 2.00000
55 -15.5795 2.00000
56 -15.3226 2.00000
57 -15.2368 2.00000
58 -15.2109 2.00000
59 -15.0339 2.00000
60 -14.9643 2.00000
61 -14.9486 2.00000
62 -14.7384 2.00000
63 -14.7055 2.00000
64 -14.6774 2.00000
65 -14.3804 2.00000
66 -14.2928 2.00000
67 -14.2505 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3846.53110 -24.83109 -2975.92255 -191.20905 2249.36743 1106.95507
Hartree 5957.76385 9586.82279 6509.38848 -320.91571 1147.00465 199.08763
E(xc) -2772.95833 -2775.09125 -2772.56795 1.03803 5.77565 4.86842
Local -10748.78240-18296.22197-12228.56405 540.04441 -3325.20647 -1226.65377
n-local -1260.41566 -1259.19106 -1258.51692 -8.13132 -0.11359 -5.11563
augment 137.01702 139.30065 140.78132 -0.39773 2.29168 0.23765
Kinetic 11611.00607 11711.65454 11664.15862 -19.19922 -80.26113 -75.12110
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0830080 -12.7398462 -16.4255020 1.2294199 -1.1417895 4.2582723
in kB -11.9119783 -8.3922304 -10.8201148 0.8098665 -0.7521410 2.8050890
external PRESSURE = -10.3747745 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.236E+01 0.379E+02 -.613E+02 0.246E+01 -.424E+02 0.653E+02 -.999E-01 0.447E+01 -.401E+01 -.794E-04 -.392E-03 -.769E-03
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0.321E+02 -.242E+02 0.336E+02 -.323E+02 0.289E+02 -.373E+02 0.257E+00 -.467E+01 0.375E+01 -.648E-03 -.112E-04 0.558E-03
0.404E+02 -.269E+02 0.351E+02 -.448E+02 0.275E+02 -.390E+02 0.438E+01 -.586E+00 0.392E+01 -.505E-03 -.199E-03 0.298E-03
-.563E+02 0.208E+01 0.154E+02 0.606E+02 -.345E+01 -.191E+02 -.434E+01 0.137E+01 0.370E+01 -.460E-03 -.485E-03 -.533E-03
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0.454E+02 -.279E+02 -.235E+02 -.497E+02 0.295E+02 0.271E+02 0.433E+01 -.153E+01 -.357E+01 -.609E-04 -.192E-03 -.411E-03
0.753E+02 -.173E+01 0.921E+01 -.809E+02 0.135E+01 -.109E+02 0.559E+01 0.381E+00 0.168E+01 0.991E-04 -.213E-03 0.281E-03
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0.482E+02 0.325E+02 -.603E+01 -.529E+02 -.361E+02 0.625E+01 0.470E+01 0.360E+01 -.219E+00 0.256E-03 -.400E-03 0.101E-03
0.658E+02 0.179E+02 0.124E+02 -.700E+02 -.201E+02 -.162E+02 0.417E+01 0.218E+01 0.376E+01 0.424E-03 0.321E-03 -.258E-04
0.654E+02 0.127E+02 -.857E+01 -.709E+02 -.129E+02 0.101E+02 0.556E+01 0.240E+00 -.156E+01 0.247E-03 0.224E-03 -.377E-03
-.622E+02 -.321E+02 -.495E+02 0.662E+02 0.338E+02 0.533E+02 -.403E+01 -.166E+01 -.384E+01 -.699E-04 0.260E-03 -.381E-04
-.709E+02 -.839E+01 -.316E+02 0.767E+02 0.814E+01 0.303E+02 -.577E+01 0.248E+00 0.135E+01 -.196E-04 0.171E-03 -.407E-03
0.114E+02 -.704E+01 0.420E+02 -.106E+02 0.734E+01 -.479E+02 -.777E+00 -.312E+00 0.588E+01 0.364E-03 0.147E-03 -.541E-04
0.483E+02 -.339E+02 0.470E+02 -.521E+02 0.367E+02 -.504E+02 0.385E+01 -.281E+01 0.332E+01 -.338E-04 0.654E-03 0.324E-03
-.158E+01 0.144E+02 -.596E+02 0.109E+01 -.142E+02 0.653E+02 0.485E+00 -.229E+00 -.569E+01 0.340E-03 -.496E-04 0.176E-03
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0.556E+02 0.316E+02 0.189E+02 -.604E+02 -.350E+02 -.190E+02 0.486E+01 0.337E+01 0.128E+00 0.567E-04 0.716E-04 0.411E-03
0.412E+02 0.308E+02 0.393E+02 -.444E+02 -.353E+02 -.418E+02 0.322E+01 0.444E+01 0.247E+01 0.138E-03 0.148E-03 -.181E-03
0.478E+02 0.296E+02 0.118E+02 -.536E+02 -.297E+02 -.126E+02 0.589E+01 0.302E-01 0.842E+00 -.577E-04 0.501E-03 0.323E-04
-.455E+02 -.329E+02 -.472E+02 0.483E+02 0.372E+02 0.500E+02 -.280E+01 -.428E+01 -.278E+01 -.267E-03 0.178E-03 -.894E-03
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0.580E+01 -.260E+02 -.577E+02 -.750E+01 0.277E+02 0.629E+02 0.169E+01 -.165E+01 -.519E+01 -.892E-04 0.694E-04 -.606E-03
0.733E+02 0.115E+02 -.252E+00 -.791E+02 -.123E+02 0.140E+01 0.573E+01 0.816E+00 -.114E+01 0.229E-03 0.999E-05 -.143E-03
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-.411E+02 -.183E+02 0.140E+02 0.469E+02 0.194E+02 -.150E+02 -.576E+01 -.112E+01 0.996E+00 -.101E-03 0.386E-04 0.363E-03
-.407E+02 0.215E+02 0.633E+02 0.430E+02 -.228E+02 -.685E+02 -.232E+01 0.136E+01 0.525E+01 0.609E-03 0.702E-04 0.203E-03
0.243E+02 -.178E+02 -.570E+02 -.267E+02 0.192E+02 0.622E+02 0.240E+01 -.137E+01 -.523E+01 -.330E-04 0.253E-03 -.147E-03
0.228E+02 0.497E+02 0.547E+02 -.228E+02 -.548E+02 -.577E+02 0.595E-01 0.504E+01 0.299E+01 -.256E-03 -.235E-03 -.294E-03
0.379E+02 0.217E+02 0.612E+02 -.414E+02 -.224E+02 -.658E+02 0.353E+01 0.631E+00 0.464E+01 -.864E-04 -.753E-03 -.648E-03
0.195E+00 -.455E+02 -.373E+02 -.318E+00 0.506E+02 0.402E+02 0.125E+00 -.508E+01 -.295E+01 0.205E-03 -.104E-03 0.432E-03
-.278E+02 -.338E+02 -.467E+02 0.311E+02 0.343E+02 0.515E+02 -.334E+01 -.504E+00 -.477E+01 0.225E-03 -.547E-03 0.475E-03
0.380E+02 -.156E+02 -.443E+02 -.401E+02 0.170E+02 0.497E+02 0.209E+01 -.137E+01 -.534E+01 -.549E-03 -.755E-03 0.720E-03
0.438E+02 -.288E+02 -.178E+02 -.486E+02 0.319E+02 0.183E+02 0.484E+01 -.309E+01 -.419E+00 -.495E-03 0.340E-04 0.293E-03
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-.399E+02 0.358E+02 0.207E+02 0.449E+02 -.387E+02 -.212E+02 -.495E+01 0.291E+01 0.456E+00 0.228E-03 -.699E-03 -.283E-03
0.565E+02 0.232E+01 0.321E+02 -.621E+02 -.417E+01 -.364E+02 0.557E+01 0.185E+01 0.434E+01 0.126E-03 -.109E-03 -.333E-03
0.900E+01 -.177E+02 0.176E+02 -.119E+02 0.195E+02 -.225E+02 0.291E+01 -.180E+01 0.486E+01 -.148E-03 0.239E-03 -.761E-03
-----------------------------------------------------------------------------------------------
0.829E+01 0.552E+01 0.605E+02 0.153E-12 -.966E-12 0.112E-11 -.833E+01 -.558E+01 -.605E+02 0.103E-01 0.130E-01 -.238E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58965 5.95559 11.87541 0.002608 -0.011326 0.006333
0.28978 6.64827 12.46986 -0.004181 0.005206 -0.002852
0.38205 7.92130 11.88889 0.001600 -0.011214 0.006107
12.77398 8.03821 10.85682 0.001099 0.002708 -0.004578
1.30963 8.86117 12.32307 -0.004999 -0.008186 -0.001170
2.12389 8.44193 13.36814 0.005871 -0.006333 0.010572
2.04626 7.15894 0.45817 -0.008684 -0.001011 -0.004480
1.13162 6.21099 0.01624 0.000863 0.000480 0.001994
2.89713 7.12535 1.67438 -0.007015 -0.008775 0.000102
3.02143 9.26839 0.73892 -0.002261 0.004731 -0.010398
3.65881 9.01631 3.10566 -0.007357 -0.012120 -0.010464
4.59295 10.03872 3.25224 0.016228 0.016464 0.002407
4.67518 10.74607 4.45241 0.017745 0.018025 -0.001253
3.81728 10.40788 5.49659 -0.001748 0.017820 0.035177
2.88529 9.37235 5.35707 -0.018059 -0.002030 0.024060
2.80582 8.67743 4.16489 -0.009321 -0.003418 0.004269
4.46245 12.20073 7.01819 0.012009 0.006405 0.006970
5.85099 12.29865 7.04429 -0.009545 0.009856 0.000344
6.43670 0.02301 7.61591 -0.007114 0.005065 0.006903
5.62906 1.03194 8.14295 0.010727 0.000147 0.003722
4.23617 0.94001 8.07332 -0.001151 0.005433 0.006411
3.65758 13.22306 7.50663 0.003981 -0.003465 -0.002274
7.17902 2.04759 9.84477 0.001426 -0.001000 0.007764
7.29935 3.41530 10.41879 -0.005198 -0.007831 -0.005416
6.34283 4.23189 9.80737 0.000314 0.007134 0.003713
5.66094 3.44040 8.76197 0.004918 0.000832 0.003585
6.13492 5.55982 10.16587 0.003260 -0.006159 -0.004376
7.00320 6.03676 11.13890 0.002369 0.014768 -0.001544
7.98117 5.22906 11.72472 -0.000194 -0.021425 -0.010090
8.15448 3.88656 11.40822 -0.001990 0.015394 0.012139
8.83450 6.08007 12.57947 0.007714 0.011001 0.006038
7.19644 7.42812 11.62550 -0.001393 0.016014 0.004220
9.26230 8.53429 12.56248 0.009905 -0.005564 -0.005168
10.26790 8.47300 0.06224 -0.000940 0.003473 0.002371
11.26605 9.43722 0.08277 -0.004337 -0.002820 -0.001277
11.23974 10.48690 12.63962 0.000554 0.006657 -0.009562
10.20551 10.59140 11.71036 -0.001936 -0.012181 0.000385
9.21790 9.61321 11.66481 -0.000397 -0.005061 0.001135
12.59360 11.92184 0.42127 0.014214 0.006391 0.002201
0.46161 12.05023 0.79943 0.007653 0.000944 0.009300
0.77790 12.44188 2.10613 -0.002395 -0.002793 -0.002123
13.21643 12.73879 2.99693 0.003829 0.003991 -0.001767
11.88281 12.71524 2.56561 0.004017 -0.003370 -0.003674
11.56627 12.29276 1.29112 0.005544 -0.000913 -0.002029
12.55995 12.25590 5.28840 0.001728 -0.007123 -0.005130
12.61304 12.96790 6.56958 0.004468 0.004720 -0.009874
0.19995 0.48047 6.50758 0.004311 0.002132 0.008312
0.68446 0.53454 5.08405 0.003958 -0.002503 -0.010851
0.62227 1.16500 7.64415 0.012982 0.001988 -0.010881
13.32217 0.96161 8.79204 -0.000710 0.000893 0.001362
12.15370 0.20491 8.76229 0.005415 0.000019 0.003419
11.78660 12.82834 7.67242 0.004822 0.008255 -0.000708
11.45378 0.31427 10.05304 -0.000311 -0.000389 0.001066
0.04944 1.48676 10.20796 0.001697 0.002784 0.005834
11.92335 1.46412 12.21771 -0.008518 -0.001164 0.007774
10.57410 1.47378 12.61733 0.007159 0.005813 0.010576
10.21117 1.91644 0.41721 0.004332 0.002451 0.005130
11.18494 2.38160 1.30275 0.003871 -0.004901 -0.006800
12.52951 2.34860 0.92754 -0.001338 -0.000066 -0.003724
12.90016 1.88069 13.14135 -0.010891 0.002577 0.004797
9.79173 3.36818 3.06190 -0.010133 0.004653 0.005682
8.84194 4.00664 2.25729 -0.001301 0.002355 -0.008731
7.77073 4.68254 2.84642 0.001563 -0.007356 -0.000629
7.63953 4.72327 4.23230 -0.000022 0.009236 0.000205
8.58616 4.07017 5.03445 -0.002804 -0.000474 -0.003951
9.65187 3.39137 4.45753 0.000908 0.002732 0.000166
5.40273 5.34345 5.39389 0.008144 -0.002150 -0.011965
5.12754 6.48145 6.34334 -0.000262 -0.002576 -0.005215
6.23757 7.33470 6.33799 -0.000538 0.003160 0.002052
7.18014 6.85084 5.30782 -0.004283 -0.005468 -0.003478
6.38724 8.40807 7.21234 -0.000437 -0.008146 -0.010165
5.31949 8.60840 8.07454 -0.004925 0.007749 0.005225
4.16434 7.82506 8.03091 0.001369 -0.007192 -0.012239
4.03561 6.72925 7.17487 -0.010450 0.003855 0.005686
3.16489 8.44241 8.94729 -0.000200 -0.002312 -0.001736
5.12241 9.70308 9.05336 0.007227 -0.002108 -0.001576
3.06303 10.72846 10.02573 -0.013294 -0.003856 -0.003551
1.70064 10.88226 9.74769 -0.005934 -0.005025 -0.002026
1.02862 12.04805 10.10164 -0.002941 0.003341 -0.004087
1.73182 13.12526 10.64660 0.006400 0.007212 0.005885
3.06118 12.93257 11.03503 0.004275 -0.009030 0.001445
3.72013 11.73668 10.75218 0.008550 -0.006972 0.002805
1.50033 3.63540 10.05594 0.002763 -0.004580 -0.002552
0.10021 3.05952 10.21574 0.000198 -0.001579 -0.015132
12.57338 3.57805 9.22882 -0.001505 0.006262 -0.006057
12.97009 4.27668 8.14054 -0.008087 0.008490 -0.005964
0.90716 4.50322 7.85919 -0.002908 0.003596 -0.013008
1.86541 4.16834 8.75302 -0.002439 -0.000793 -0.005911
11.07731 5.82712 7.92473 -0.002441 0.002518 0.006023
10.87280 6.95322 7.01090 -0.006521 0.001895 0.000854
11.51736 6.66756 5.79837 0.001502 -0.007165 -0.006220
12.30347 5.42280 5.98500 -0.002864 -0.002939 -0.004370
11.39291 7.49250 4.68371 -0.009227 0.008149 -0.002291
10.63471 8.63850 4.90022 0.002109 -0.013370 -0.006380
10.11318 8.97088 6.15243 -0.003641 0.002033 0.002586
10.19085 8.13576 7.25412 0.001745 -0.007606 -0.015585
9.33501 10.21696 6.02814 -0.004805 0.010700 -0.005545
10.10061 9.62097 3.92187 -0.004486 0.007488 0.004969
8.61402 11.64739 4.14640 -0.012781 -0.010514 -0.009526
7.81751 11.53154 3.00287 0.004821 -0.002626 0.007441
7.02165 12.60054 2.59195 0.004203 0.015399 0.011928
7.02471 0.38447 3.33852 0.007603 -0.011499 0.003558
7.86285 0.51267 4.45111 -0.003175 -0.010994 -0.009761
8.65905 12.85782 4.84981 0.006929 0.000630 0.012273
5.57673 1.73544 1.94059 0.005284 0.002101 0.013289
4.38623 2.45926 2.04428 -0.005881 0.005214 0.006814
3.74329 2.86404 0.87787 0.000645 -0.001340 -0.009838
4.26852 2.53966 13.09418 -0.005182 0.005396 -0.004621
5.45529 1.81193 13.01521 0.003657 -0.005679 0.003132
6.12989 1.41699 0.69871 0.004098 -0.003343 -0.004138
12.05470 6.84693 10.95546 -0.003256 -0.003187 0.004869
3.40288 8.44104 1.83065 0.002614 0.001021 0.003650
6.19361 2.14121 8.82748 -0.003463 -0.018700 -0.004626
8.39663 7.41737 12.37971 0.008732 0.014455 -0.002136
13.39509 12.95124 4.39543 0.002501 -0.003038 0.004924
12.28073 1.04898 10.90204 0.002367 -0.000395 -0.003382
6.71269 5.59996 4.88548 -0.011195 -0.009454 0.000655
3.76725 9.60581 9.49108 -0.008395 0.012033 0.007063
12.04551 4.99194 7.33049 0.017121 -0.007979 -0.001248
9.31017 10.53077 4.66595 0.001479 0.002478 0.000501
3.77879 11.02904 6.72043 -0.013286 -0.023364 -0.027815
12.15852 4.83737 12.12589 -0.006334 -0.010760 -0.001787
12.53685 8.94113 10.06671 -0.000456 0.002447 -0.003118
3.09064 6.19604 2.44293 0.004734 -0.014061 0.007043
3.32955 10.44151 0.60170 0.008842 0.014459 -0.008020
12.27035 11.42979 12.63402 0.006545 -0.000948 -0.001797
7.74880 1.02783 10.19166 0.003776 -0.005250 0.011725
4.80597 3.81878 7.97245 0.005845 0.003044 -0.000399
9.75601 5.71877 13.29372 -0.011061 -0.002485 -0.002485
6.48685 8.40006 11.41338 -0.004455 0.002888 -0.003542
10.94057 2.75687 2.61538 0.004563 -0.003864 -0.004531
11.94869 11.22398 5.04502 0.000126 0.001556 0.001512
1.51690 1.26844 4.58369 0.004898 -0.001921 0.005819
10.33839 13.26408 10.29583 -0.001081 0.001436 -0.002272
2.26512 3.71578 11.02377 0.002127 0.001144 0.000808
1.23010 1.00814 10.85225 0.006810 -0.005494 -0.002864
4.70549 4.39341 5.10486 -0.008981 -0.001605 -0.001135
8.17591 7.41025 4.86950 -0.001400 0.008685 0.001659
2.02687 8.03986 9.15970 -0.001073 -0.004302 0.001971
5.93245 10.54616 9.39113 0.010272 0.005447 0.003292
6.19728 1.45503 3.14469 -0.011077 0.010831 -0.006175
10.52444 5.62056 9.00374 -0.001276 0.008335 0.002969
13.05493 4.86015 5.20800 -0.007750 0.001851 0.003540
8.77781 10.83365 6.93307 -0.001273 0.003124 0.010002
10.24225 9.63962 2.71412 -0.000369 0.004816 0.000024
1.35253 9.86887 11.91678 0.003033 0.003720 -0.003282
1.03336 5.22605 0.47312 -0.005420 -0.000897 0.001638
5.23138 10.31229 2.41525 0.002636 -0.007575 -0.005960
5.38544 11.56549 4.55387 -0.017660 -0.021114 -0.006302
2.20422 9.15368 6.18091 0.012851 0.009293 -0.017970
2.06215 7.89072 4.04246 -0.003813 -0.005326 0.002251
6.49054 11.49135 6.69500 0.001976 0.002794 0.005022
7.52034 0.07575 7.70259 0.010740 0.009276 0.003654
3.61578 1.72272 8.50294 -0.001611 0.008497 0.002775
2.58009 13.08087 7.50202 0.001429 0.000865 0.006027
5.37648 6.18084 9.69248 -0.000181 0.005933 -0.001321
8.93300 3.27761 11.86768 -0.004759 -0.004258 0.006455
10.28409 7.66911 0.78978 0.000637 0.000148 -0.000418
12.04312 9.39114 0.84405 -0.001697 0.004640 0.004793
10.16653 11.43503 11.02464 0.005334 0.005972 -0.002662
8.41576 9.70202 10.93302 0.004961 -0.003150 -0.003533
1.26007 11.79303 0.10372 0.002214 -0.000348 -0.000010
1.81898 12.47124 2.42841 0.009178 0.004419 -0.001989
11.08353 13.00304 3.24802 0.005517 0.004955 -0.000209
10.52724 12.22320 0.97233 0.006449 0.001927 0.000134
1.48991 1.82242 7.61454 -0.002767 -0.005840 0.003485
10.92117 12.16425 7.70218 -0.007734 -0.000796 -0.001758
9.80762 1.10012 11.94126 -0.006202 -0.001190 -0.004767
9.16366 1.87627 0.71467 0.007094 -0.005079 -0.000314
13.28896 2.66531 1.64420 -0.001162 -0.002049 0.002189
0.48666 1.84086 12.88541 0.010598 0.001069 -0.001377
8.97564 4.04525 1.17951 -0.002529 -0.003648 0.008923
7.05126 5.21362 2.22143 -0.000026 0.000738 -0.001631
8.49298 4.11788 6.12170 -0.001376 0.005769 0.005617
10.40397 2.89170 5.07038 -0.006378 0.003293 -0.003146
7.26155 9.05852 7.22318 -0.002081 0.002956 0.003365
3.13934 6.11345 7.15263 0.001061 -0.000614 -0.001633
1.12865 10.08283 9.28458 -0.002440 -0.009290 0.000515
13.43017 12.07215 9.93937 0.006133 -0.003983 -0.001844
3.58766 0.33393 11.54938 -0.004871 -0.010920 0.000495
4.75958 11.61916 11.04587 -0.001781 -0.011360 -0.000521
13.24364 3.35750 11.22673 -0.003515 0.000370 0.006384
11.51770 3.40860 9.43496 -0.002516 0.004730 -0.001047
1.17746 4.97561 6.91410 -0.004959 -0.009768 0.004165
2.91713 4.38622 8.57184 -0.001486 -0.006000 -0.002662
11.82572 7.24229 3.71453 -0.003936 0.001480 0.000246
9.74073 8.37991 8.21634 -0.006503 0.004796 0.007379
7.79513 10.59214 2.45105 0.004670 -0.001212 0.003758
6.36651 12.48515 1.73017 -0.004627 -0.003752 -0.003499
7.84563 1.44924 5.00366 0.002817 0.005932 0.008067
9.28969 12.95379 5.73128 0.003654 -0.004687 0.002387
3.99808 2.70857 3.03288 0.003930 0.005296 0.000250
2.82307 3.44493 0.95267 -0.006686 0.005763 0.003436
5.87376 1.53109 12.04874 -0.002176 -0.000339 -0.006615
7.06882 0.86987 0.62407 -0.005629 0.003533 -0.003515
11.27285 6.59411 10.34288 -0.004149 -0.001729 -0.000102
3.74824 2.85955 12.19369 -0.005151 -0.001386 0.000182
-----------------------------------------------------------------------------------
total drift: -0.026664 -0.047751 0.035872
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4204546029 eV
energy without entropy= -1428.4680999541 energy(sigma->0) = -1428.43633639
d Force = 0.3012762E-03[ 0.231E-03, 0.371E-03] d Energy = 0.3073272E-03-0.605E-05
d Force = 0.3524725E-01[ 0.352E-01, 0.353E-01] d Ewald = 0.3524720E-01 0.549E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000307 1 .order -0.000301 -0.000371 -0.000231
(g-gl).g = 0.235E-02 g.g = 0.209E-02 gl.gl = 0.220E-02
g(Force) = 0.209E-02 g(Stress)= 0.000E+00 ortho =-0.299E-03
gamma = 1.06778
trial = 0.20970
opt step = 0.55668 (harmonic = 0.55668) maximal distance =0.00193251
next E = -1428.420640 (d E = -0.00049)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.8043942E-04 (-0.1486952E-01)
number of electron 692.0000014 magnetization
augmentation part 29.5204227 magnetization
free energy = -0.142842038123E+04 energy without entropy= -0.142846800132E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.2385164E-03 (-0.3143395E-03)
number of electron 692.0000014 magnetization
augmentation part 29.5207396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9639
0.9639
free energy = -0.142842061974E+04 energy without entropy= -0.142846823849E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1769087E-04 (-0.9983012E-05)
number of electron 692.0000014 magnetization
augmentation part 29.5208908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4583
0.9883 1.9284
free energy = -0.142842060205E+04 energy without entropy= -0.142846824167E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) : 0.1855151E-06 (-0.4933073E-05)
number of electron 692.0000014 magnetization
augmentation part 29.5208908 magnetization
free energy = -0.142842060187E+04 energy without entropy= -0.142846818992E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1051 2 -55.1909 3 -55.2110 4 -57.1293 5 -55.0499
6 -55.2573 7 -55.2721 8 -55.1572 9 -57.1942 10 -57.2172
11 -55.3126 12 -54.3933 13 -54.2777 14 -55.8262 15 -54.3324
16 -54.4448 17 -55.6357 18 -54.2176 19 -54.3143 20 -55.3588
21 -54.3713 22 -54.2072 23 -57.3754 24 -55.4885 25 -55.4853
26 -57.4234 27 -55.3885 28 -55.4949 29 -55.4606 30 -55.3087
31 -57.3551 32 -57.4018 33 -55.2718 34 -54.0743 35 -54.0285
36 -55.3885 37 -53.8379 38 -54.1019 39 -55.5317 40 -54.0987
41 -54.2658 42 -55.2145 43 -54.2269 44 -54.0853 45 -57.2659
46 -55.2939 47 -55.3731 48 -57.2594 49 -55.2401 50 -55.4480
51 -55.2143 52 -55.1612 53 -56.9024 54 -57.4594 55 -55.3317
56 -54.1615 57 -54.2526 58 -55.6576 59 -54.1351 60 -54.2297
61 -55.9383 62 -54.3401 63 -54.5187 64 -55.3612 65 -54.6279
66 -54.4718 67 -57.1760 68 -55.3495 69 -55.3532 70 -57.2405
71 -55.1943 72 -55.2972 73 -55.3417 74 -55.2745 75 -57.2872
76 -57.1309 77 -55.2693 78 -54.1314 79 -54.1852 80 -55.7110
81 -54.0951 82 -54.1505 83 -56.4134 84 -54.9829 85 -54.9771
86 -55.9980 87 -55.1490 88 -54.5861 89 -57.8263 90 -55.5557
91 -55.5626 92 -57.6762 93 -55.3707 94 -55.3977 95 -55.3795
96 -55.3600 97 -57.3046 98 -57.2482 99 -55.3998 100 -54.4969
101 -54.3818 102 -55.8119 103 -54.2624 104 -54.4749 105 -55.4116
106 -53.7403 107 -53.8055 108 -53.6045 109 -53.9347 110 -54.0016
111 -70.2357 112 -70.5690 113 -70.8625 114 -70.8228 115 -70.6466
116 -70.5319 117 -70.5531 118 -70.6573 119 -71.1439 120 -70.7528
121 -77.2252 122 -75.7998 123 -75.7726 124 -75.8991 125 -75.9570
126 -76.8190 127 -76.0500 128 -76.1473 129 -76.1011 130 -76.1071
131 -77.2681 132 -76.0465 133 -75.8969 134 -75.4856 135 -75.7196
136 -77.1688 137 -75.8064 138 -75.9797 139 -75.9755 140 -75.8399
141 -77.0804 142 -76.6556 143 -76.4006 144 -76.0249 145 -75.9396
146 -37.9182 147 -38.0704 148 -37.5845 149 -37.5897 150 -37.7154
151 -37.7278 152 -37.4487 153 -37.4656 154 -37.7162 155 -37.6143
156 -38.3667 157 -38.1680 158 -37.2344 159 -37.3727 160 -36.9192
161 -37.2393 162 -37.2907 163 -37.3818 164 -37.5360 165 -37.3957
166 -38.2455 167 -38.0806 168 -37.2059 169 -37.6765 170 -37.3700
171 -37.4003 172 -37.5745 173 -37.6835 174 -37.9955 175 -37.8258
176 -38.1363 177 -38.2240 178 -37.2333 179 -37.6422 180 -37.3315
181 -37.1620 182 -37.8341 183 -38.0675 184 -38.1479 185 -37.7114
186 -38.2866 187 -38.3266 188 -37.6601 189 -37.7032 190 -37.5534
191 -37.7723 192 -36.8339 193 -37.0008 194 -37.2960 195 -37.5351
196 -39.8200 197 -36.7723
E-fermi : -0.3402 XC(G=0): -7.3932 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9519 2.00000
2 -22.6686 2.00000
3 -22.6320 2.00000
4 -22.5988 2.00000
5 -22.5853 2.00000
6 -22.5336 2.00000
7 -22.5184 2.00000
8 -22.4933 2.00000
9 -22.4193 2.00000
10 -22.3990 2.00000
11 -22.3597 2.00000
12 -22.3563 2.00000
13 -22.3141 2.00000
14 -22.2479 2.00000
15 -22.1852 2.00000
16 -22.0578 2.00000
17 -22.0410 2.00000
18 -21.9354 2.00000
19 -21.8864 2.00000
20 -21.8522 2.00000
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22 -21.8144 2.00000
23 -21.7553 2.00000
24 -21.6987 2.00000
25 -21.4555 2.00000
26 -20.2451 2.00000
27 -19.9114 2.00000
28 -19.8481 2.00000
29 -19.8331 2.00000
30 -19.7348 2.00000
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35 -19.3442 2.00000
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39 -17.8960 2.00000
40 -17.7101 2.00000
41 -17.2439 2.00000
42 -17.0910 2.00000
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44 -16.9321 2.00000
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46 -16.8041 2.00000
47 -16.7269 2.00000
48 -16.6473 2.00000
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50 -16.3583 2.00000
51 -15.9790 2.00000
52 -15.9105 2.00000
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55 -15.5793 2.00000
56 -15.3228 2.00000
57 -15.2356 2.00000
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72 -13.9872 2.00000
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74 -13.9321 2.00000
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88 -12.4564 2.00000
89 -12.4016 2.00000
90 -12.2414 2.00000
91 -12.1303 2.00000
92 -11.9602 2.00000
93 -11.9271 2.00000
94 -11.6982 2.00000
95 -11.6695 2.00000
96 -11.5752 2.00000
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98 -11.4044 2.00000
99 -11.2749 2.00000
100 -11.1677 2.00000
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106 -10.8543 2.00000
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109 -10.6086 2.00000
110 -10.5234 2.00000
111 -10.4999 2.00000
112 -10.4821 2.00000
113 -10.3740 2.00000
114 -10.3312 2.00000
115 -10.2907 2.00000
116 -10.2292 2.00000
117 -10.2201 2.00000
118 -10.1578 2.00000
119 -10.1363 2.00000
120 -10.0604 2.00000
121 -10.0083 2.00000
122 -9.9604 2.00000
123 -9.8744 2.00000
124 -9.7523 2.00000
125 -9.6660 2.00000
126 -9.5275 2.00000
127 -9.4241 2.00000
128 -9.3737 2.00000
129 -9.2803 2.00000
130 -9.1710 2.00000
131 -9.1336 2.00000
132 -9.0719 2.00000
133 -9.0550 2.00000
134 -8.9987 2.00000
135 -8.9058 2.00000
136 -8.8146 2.00000
137 -8.7735 2.00000
138 -8.7565 2.00000
139 -8.7388 2.00000
140 -8.6620 2.00000
141 -8.6529 2.00000
142 -8.4213 2.00000
143 -8.3572 2.00000
144 -8.3021 2.00000
145 -8.2367 2.00000
146 -8.0976 2.00000
147 -8.0611 2.00000
148 -8.0355 2.00000
149 -7.9737 2.00000
150 -7.8649 2.00000
151 -7.8208 2.00000
152 -7.8040 2.00000
153 -7.7542 2.00000
154 -7.7431 2.00000
155 -7.6732 2.00000
156 -7.6289 2.00000
157 -7.5835 2.00000
158 -7.5274 2.00000
159 -7.4851 2.00000
160 -7.3824 2.00000
161 -7.3453 2.00000
162 -7.3012 2.00000
163 -7.2572 2.00000
164 -7.1706 2.00000
165 -7.1499 2.00000
166 -7.1121 2.00000
167 -7.0958 2.00000
168 -7.0764 2.00000
169 -7.0712 2.00000
170 -7.0578 2.00000
171 -7.0045 2.00000
172 -6.9842 2.00000
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174 -6.9596 2.00000
175 -6.9189 2.00000
176 -6.8880 2.00000
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180 -6.7785 2.00000
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183 -6.7003 2.00000
184 -6.6932 2.00000
185 -6.6424 2.00000
186 -6.6384 2.00000
187 -6.6139 2.00000
188 -6.5920 2.00000
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190 -6.5264 2.00000
191 -6.4740 2.00000
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195 -6.3515 2.00000
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198 -6.3106 2.00000
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200 -6.2435 2.00000
201 -6.2262 2.00000
202 -6.1825 2.00000
203 -6.1469 2.00000
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206 -6.0747 2.00000
207 -6.0651 2.00000
208 -6.0534 2.00000
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210 -5.9830 2.00000
211 -5.9598 2.00000
212 -5.9487 2.00000
213 -5.9039 2.00000
214 -5.8968 2.00000
215 -5.8682 2.00000
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218 -5.8199 2.00000
219 -5.8073 2.00000
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221 -5.7535 2.00000
222 -5.7251 2.00000
223 -5.7073 2.00000
224 -5.6627 2.00000
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231 -5.4863 2.00000
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235 -5.4068 2.00000
236 -5.3509 2.00000
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239 -5.2791 2.00000
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242 -5.2068 2.00000
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244 -5.1577 2.00000
245 -5.1349 2.00000
246 -5.1253 2.00000
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250 -5.0284 2.00000
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254 -4.9172 2.00000
255 -4.8870 2.00000
256 -4.8654 2.00000
257 -4.8022 2.00000
258 -4.7906 2.00000
259 -4.7702 2.00000
260 -4.7367 2.00000
261 -4.7234 2.00000
262 -4.6821 2.00000
263 -4.6473 2.00000
264 -4.5993 2.00000
265 -4.5811 2.00000
266 -4.5157 2.00000
267 -4.4399 2.00000
268 -4.3503 2.00000
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270 -4.2704 2.00000
271 -4.2481 2.00000
272 -4.1014 2.00000
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275 -4.0353 2.00000
276 -3.9489 2.00000
277 -3.9433 2.00000
278 -3.8202 2.00000
279 -3.7652 2.00000
280 -3.6575 2.00000
281 -3.5592 2.00000
282 -3.5185 2.00000
283 -3.4102 2.00000
284 -3.3977 2.00000
285 -3.3723 2.00000
286 -3.3553 2.00000
287 -3.2200 2.00000
288 -3.0906 2.00000
289 -3.0139 2.00000
290 -2.9400 2.00000
291 -2.8880 2.00000
292 -2.8573 2.00000
293 -2.8276 2.00000
294 -2.8228 2.00000
295 -2.8017 2.00000
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299 -2.6958 2.00000
300 -2.6346 2.00000
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305 -2.4654 2.00000
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310 -2.3266 2.00000
311 -2.3062 2.00000
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313 -2.2539 2.00000
314 -2.2390 2.00000
315 -2.1885 2.00000
316 -2.1703 2.00000
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318 -2.0281 2.00000
319 -1.9392 2.00000
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323 -1.8020 2.00000
324 -1.7675 2.00000
325 -1.7555 2.00000
326 -1.7424 2.00000
327 -1.7270 2.00000
328 -1.6967 2.00000
329 -1.6413 2.00000
330 -1.5977 2.00000
331 -1.5897 2.00000
332 -1.5164 2.00000
333 -1.5008 2.00000
334 -1.4516 2.00000
335 -1.4468 2.00000
336 -1.4222 2.00000
337 -1.4017 2.00000
338 -1.3628 2.00000
339 -1.3442 2.00000
340 -1.2723 2.00000
341 -1.1580 2.00000
342 -0.8499 2.00186
343 -0.6773 2.03839
344 -0.5951 2.07021
345 -0.4989 1.97670
346 -0.4783 1.91283
347 0.5346 -0.00000
348 0.6351 -0.00000
349 0.8305 -0.00000
350 0.8903 -0.00000
351 1.0709 -0.00000
352 1.1951 -0.00000
353 1.6529 -0.00000
354 1.6749 -0.00000
355 1.8230 -0.00000
356 1.8455 -0.00000
357 1.8964 -0.00000
358 1.9612 -0.00000
359 1.9763 -0.00000
360 2.1600 -0.00000
361 2.2229 -0.00000
362 2.7308 -0.00000
363 2.9682 -0.00000
364 3.0682 -0.00000
365 3.0791 -0.00000
366 3.1275 -0.00000
367 3.2207 -0.00000
368 3.2452 -0.00000
369 3.2774 -0.00000
370 3.3596 -0.00000
371 3.3706 -0.00000
372 3.4133 -0.00000
373 3.4390 -0.00000
374 3.5306 -0.00000
375 3.6023 -0.00000
376 3.6033 -0.00000
377 3.6413 -0.00000
378 3.6696 -0.00000
379 3.7456 -0.00000
380 3.8375 -0.00000
381 3.8734 -0.00000
382 4.0490 -0.00000
383 4.1245 -0.00000
384 4.2300 -0.00000
385 4.4543 -0.00000
386 4.6190 -0.00000
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390 4.7274 -0.00000
391 4.7801 -0.00000
392 4.8109 -0.00000
393 4.8519 -0.00000
394 4.8791 -0.00000
395 4.9256 -0.00000
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397 5.0140 0.00000
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399 5.0610 0.00000
400 5.0844 0.00000
401 5.1067 0.00000
402 5.1528 0.00000
403 5.1624 0.00000
404 5.1926 0.00000
405 5.2796 0.00000
406 5.3079 0.00000
407 5.4414 0.00000
408 5.4878 0.00000
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432 6.7925 0.00000
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441 7.0737 0.00000
442 7.1028 0.00000
443 7.1468 0.00000
444 7.2040 0.00000
445 7.2093 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.004 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.004 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.131 -4.360 -0.450 -0.026 -0.317 -0.105 -0.003 -0.071
-4.360 2.234 0.284 0.049 0.242 0.067 0.002 0.046
-0.450 0.284 1.881 -0.204 0.251 0.203 -0.040 0.036
-0.026 0.049 -0.204 1.400 0.205 -0.040 0.119 0.027
-0.317 0.242 0.251 0.205 1.533 0.035 0.027 0.131
-0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.040 0.119 0.027 -0.007 0.011 0.003
-0.071 0.046 0.036 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3847.37227 -26.40398 -2973.56656 -192.00242 2249.91439 1106.95928
Hartree 5957.18645 9585.60119 6510.98730 -321.56643 1147.23121 199.24274
E(xc) -2772.98348 -2775.11667 -2772.58833 1.03805 5.77687 4.86784
Local -10747.37652-18293.44087-12232.42365 541.48962 -3325.90878 -1226.84636
n-local -1260.45473 -1259.22260 -1258.56294 -8.13359 -0.11423 -5.11534
augment 137.01481 139.30332 140.77656 -0.39898 2.29159 0.23744
Kinetic 11611.17080 11711.76496 11664.23978 -19.19590 -80.31297 -75.10178
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9974093 -12.6971105 -16.3202884 1.2303423 -1.1219296 4.2438274
in kB -11.8555910 -8.3640788 -10.7508065 0.8104741 -0.7390585 2.7955736
external PRESSURE = -10.3234921 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.474E+02 -.145E+02 -.761E+02 0.509E+02 0.156E+02 0.784E+02 -.355E+01 -.113E+01 -.225E+01 -.111E-03 -.300E-02 0.980E-03
-.545E+02 0.691E+02 -.964E+02 0.550E+02 -.697E+02 0.970E+02 -.527E+00 0.657E+00 -.583E+00 0.186E-02 -.119E-02 0.143E-02
-.512E+02 -.254E+02 -.190E+02 0.518E+02 0.265E+02 0.187E+02 -.620E+00 -.106E+01 0.210E+00 0.254E-02 -.150E-02 0.645E-03
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-----------------------------------------------------------------------------------------------
0.838E+01 0.566E+01 0.606E+02 -.142E-13 0.931E-12 0.178E-12 -.838E+01 -.568E+01 -.605E+02 -.210E-01 -.195E-01 -.201E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58912 5.95516 11.87560 0.013867 0.000535 0.009261
0.28946 6.64792 12.47006 -0.004771 0.003068 -0.002435
0.38199 7.92091 11.88914 -0.010140 -0.015073 -0.004612
12.77373 8.03782 10.85683 0.008781 0.010912 -0.003213
1.30958 8.86069 12.32302 -0.005731 -0.012222 0.000826
2.12369 8.44143 13.36800 0.010127 -0.000175 0.010236
2.04591 7.15854 0.45800 0.002610 0.000284 0.007086
1.13138 6.21075 0.01653 -0.009564 0.002431 -0.011584
2.89690 7.12466 1.67413 0.001694 0.018473 0.002164
3.02138 9.26805 0.73823 0.008897 0.001778 0.012152
3.65872 9.01600 3.10584 -0.003214 -0.009137 -0.026405
4.59294 10.03854 3.25257 0.004019 0.002821 0.000103
4.67503 10.74579 4.45247 0.011369 0.016490 0.005601
3.81695 10.40772 5.49650 -0.004890 0.015836 0.039463
2.88486 9.37219 5.35687 -0.004765 0.006248 0.016843
2.80554 8.67728 4.16474 -0.010092 -0.005602 0.005711
4.46240 12.20045 7.01829 0.004410 0.009625 0.007376
5.85072 12.29852 7.04438 0.000274 0.005014 -0.001841
6.43639 0.02281 7.61589 -0.007140 0.018787 0.013361
5.62933 1.03229 8.14323 0.010046 -0.010503 -0.000930
4.23638 0.94007 8.07353 0.003339 0.005341 0.005271
3.65790 13.22297 7.50690 -0.000665 0.000241 -0.000186
7.17897 2.04786 9.84553 0.005137 -0.010997 0.005293
7.29933 3.41523 10.41919 -0.005824 0.015490 0.002075
6.34304 4.23217 9.80752 0.003746 -0.005697 0.002554
5.66149 3.44065 8.76189 0.011848 0.001000 0.014446
6.13513 5.55986 10.16582 -0.000650 0.019390 0.001612
7.00325 6.03746 11.13901 0.001872 -0.004404 -0.006677
7.98095 5.22945 11.72515 -0.003474 -0.006168 -0.011582
8.15406 3.88711 11.40887 0.008762 -0.007313 0.011790
8.83428 6.08083 12.57981 0.005095 -0.002491 0.003151
7.19647 7.42863 11.62555 -0.002929 0.013970 0.001289
9.26255 8.53432 12.56255 0.015020 0.012699 -0.013546
10.26807 8.47354 0.06221 -0.000032 -0.006485 0.010846
11.26628 9.43757 0.08261 -0.001780 0.005050 -0.004919
11.24041 10.48723 12.63928 0.003617 0.002555 -0.001150
10.20635 10.59149 11.71001 -0.004637 -0.000213 -0.007885
9.21884 9.61341 11.66479 -0.010838 -0.016441 0.002567
12.59445 11.92203 0.42120 0.010143 0.005822 0.003795
0.46243 12.05040 0.79954 0.009055 -0.002360 -0.000112
0.77847 12.44202 2.10626 0.000734 -0.004903 -0.003900
13.21703 12.73875 2.99692 0.003525 0.006396 0.005271
11.88354 12.71541 2.56548 0.000469 -0.004604 -0.003312
11.56696 12.29298 1.29105 0.008423 -0.002794 -0.008240
12.56035 12.25614 5.28842 -0.005071 -0.018214 -0.008916
12.61328 12.96810 6.56959 0.004616 0.005330 -0.008319
0.20052 0.48032 6.50769 0.002080 0.003284 0.009370
0.68525 0.53456 5.08416 -0.019527 -0.022388 0.000582
0.62277 1.16473 7.64431 0.013113 0.004817 -0.010504
13.32241 0.96183 8.79209 0.005450 -0.003147 -0.002958
12.15405 0.20526 8.76213 -0.000731 0.001667 0.015111
11.78668 12.82880 7.67249 0.007376 0.003527 -0.011645
11.45415 0.31493 10.05288 -0.028327 -0.016350 0.003470
0.04981 1.48651 10.20791 -0.002190 0.010390 0.010527
11.92328 1.46418 12.21775 -0.008868 -0.002820 0.006506
10.57415 1.47364 12.61743 0.003569 0.005909 0.010503
10.21129 1.91619 0.41727 0.002936 0.006877 0.015834
11.18499 2.38158 1.30297 0.002693 -0.008743 -0.018996
12.52950 2.34847 0.92750 -0.002891 0.001922 0.002918
12.90002 1.88059 13.14138 -0.008364 0.002168 0.001124
9.79200 3.36811 3.06175 -0.022420 0.012355 0.009861
8.84204 4.00651 2.25717 -0.003231 0.002468 -0.008439
7.77064 4.68240 2.84620 0.002126 -0.006963 -0.006074
7.63910 4.72339 4.23196 0.008532 0.007454 0.002862
8.58591 4.07041 5.03403 0.001698 -0.003317 -0.000054
9.65190 3.39160 4.45738 0.000351 0.001215 0.004081
5.40232 5.34352 5.39359 0.002426 -0.022687 -0.020952
5.12724 6.48112 6.34284 -0.010024 0.008953 0.009220
6.23718 7.33448 6.33771 -0.002985 -0.001951 -0.000131
7.17961 6.85073 5.30757 -0.002737 -0.000984 0.000445
6.38687 8.40757 7.21196 -0.002769 0.008824 0.005001
5.31911 8.60837 8.07440 -0.000384 -0.002735 -0.003933
4.16393 7.82495 8.03081 0.006809 -0.007327 -0.015196
4.03528 6.72928 7.17458 -0.015653 -0.008250 0.000479
3.16476 8.44211 8.94746 0.002072 -0.003726 -0.004057
5.12225 9.70277 9.05337 0.015550 0.001642 -0.002767
3.06305 10.72777 10.02569 -0.012065 0.011529 0.007047
1.70073 10.88192 9.74780 -0.013930 -0.010449 -0.006831
1.02865 12.04776 10.10169 0.007816 0.002434 -0.003727
1.73183 13.12501 10.64674 -0.000443 -0.000949 0.001018
3.06080 12.93204 11.03542 0.022761 -0.009182 0.005132
3.71983 11.73618 10.75259 0.004470 -0.015224 -0.005907
1.50067 3.63550 10.05546 -0.001315 -0.009721 0.013036
0.10046 3.05939 10.21567 0.001008 0.003569 -0.019505
12.57336 3.57826 9.22864 0.000196 -0.004706 0.009627
12.96981 4.27672 8.14030 0.006359 0.005496 -0.002281
0.90715 4.50275 7.85879 -0.001984 0.003593 -0.008924
1.86567 4.16804 8.75265 -0.011979 0.004528 -0.015968
11.07746 5.82688 7.92461 -0.006110 0.021687 -0.012486
10.87251 6.95283 7.01056 0.001601 -0.000738 -0.006949
11.51712 6.66706 5.79788 -0.008088 0.004976 0.003361
12.30311 5.42257 5.98491 0.005330 -0.006163 -0.017770
11.39242 7.49243 4.68345 0.002258 -0.003494 -0.010895
10.63449 8.63842 4.89981 -0.005809 -0.007479 0.013092
10.11295 8.97075 6.15234 0.001163 -0.003173 -0.002982
10.19093 8.13536 7.25389 -0.008204 0.001884 -0.007236
9.33474 10.21712 6.02852 0.020474 -0.015595 -0.034253
10.10045 9.62113 3.92206 -0.002976 0.010107 -0.012731
8.61386 11.64751 4.14652 -0.005911 -0.004264 0.001014
7.81744 11.53193 3.00319 0.003185 -0.006465 0.003603
7.02167 12.60086 2.59244 0.003247 0.019432 0.011629
7.02444 0.38500 3.33866 0.006396 -0.013001 -0.001495
7.86251 0.51307 4.45107 0.008015 -0.006729 0.005630
8.65879 12.85806 4.84983 0.002100 0.004310 0.007539
5.57651 1.73603 1.94031 0.006177 0.000700 0.023730
4.38610 2.46001 2.04407 -0.008347 0.005181 0.004282
3.74307 2.86446 0.87762 -0.007864 0.002897 -0.009873
4.26808 2.53962 13.09391 -0.010768 0.010714 -0.001608
5.45487 1.81212 13.01527 0.003664 -0.007041 -0.002321
6.12960 1.41746 0.69863 0.003211 -0.003859 -0.007286
12.05450 6.84675 10.95579 -0.007107 -0.003506 0.000717
3.40307 8.44078 1.83043 -0.007865 -0.005413 -0.001565
6.19416 2.14156 8.82773 -0.009128 -0.027490 -0.011064
8.39692 7.41781 12.37925 0.007079 0.017698 0.004874
13.39563 12.95124 4.39551 0.001347 -0.003040 0.003660
12.28068 1.04902 10.90215 0.017622 0.004250 -0.007896
6.71259 5.60025 4.88527 -0.026694 -0.027668 -0.003090
3.76740 9.60545 9.49113 -0.015265 0.011461 0.009176
12.04544 4.99226 7.33076 0.028885 -0.019200 -0.017459
9.31017 10.53102 4.66623 -0.001244 0.002809 -0.003102
3.77840 11.02906 6.72042 -0.012720 -0.026882 -0.031320
12.15794 4.83711 12.12600 -0.009896 -0.020928 -0.000624
12.53681 8.94071 10.06644 0.000645 -0.005090 0.004891
3.09084 6.19603 2.44310 0.001797 -0.027996 0.009846
3.33009 10.44106 0.60142 0.002037 0.014285 -0.013661
12.27118 11.42998 12.63386 0.005161 -0.000720 -0.001066
7.74846 1.02805 10.19286 0.002856 -0.005091 0.007490
4.80682 3.81907 7.97235 -0.006250 0.004555 -0.009642
9.75535 5.71931 13.29444 -0.003855 -0.002113 -0.002241
6.48645 8.40023 11.41374 -0.004201 0.010313 -0.004443
10.94061 2.75701 2.61538 0.013032 -0.008595 -0.003593
11.94897 11.22410 5.04503 0.005184 0.012312 0.004185
1.51739 1.26816 4.58385 0.025844 0.018760 -0.007055
10.33830 13.26491 10.29552 0.018085 0.005728 -0.007270
2.26524 3.71615 11.02355 -0.000082 0.000665 -0.005309
1.23040 1.00769 10.85218 0.000204 0.006460 -0.001441
4.70505 4.39322 5.10438 0.006003 0.016272 0.004901
8.17520 7.41028 4.86939 0.012652 0.015849 -0.001931
2.02688 8.03955 9.16030 -0.004366 -0.003999 0.000772
5.93264 10.54567 9.39107 0.003913 0.003907 0.002685
6.19708 1.45546 3.14442 -0.013159 0.012794 -0.005877
10.52447 5.62085 9.00322 -0.013124 0.000102 0.033664
13.05430 4.85975 5.20753 -0.011935 0.004841 0.016733
8.77824 10.83338 6.93339 -0.022569 0.025645 0.038046
10.24229 9.63997 2.71413 -0.003955 0.005469 0.013546
1.35264 9.86809 11.91684 0.002890 0.013154 -0.007674
1.03290 5.22617 0.47331 -0.005250 -0.011543 0.007180
5.23114 10.31175 2.41575 0.010423 -0.003642 -0.015153
5.38499 11.56502 4.55397 -0.009678 -0.012436 -0.005133
2.20384 9.15356 6.18009 0.002689 0.006621 -0.004142
2.06190 7.89068 4.04217 -0.006002 -0.007382 0.002293
6.49065 11.49129 6.69543 -0.000055 0.003859 0.004276
7.51993 0.07559 7.70229 0.016028 0.008237 0.004076
3.61583 1.72279 8.50280 -0.003074 0.009473 0.004219
2.58037 13.08094 7.50292 0.001831 0.000320 0.004265
5.37680 6.18163 9.69255 0.005402 -0.003234 0.000287
8.93248 3.27763 11.86866 -0.012447 0.004344 0.002231
10.28426 7.67013 0.79032 0.000372 -0.000196 -0.001627
12.04316 9.39175 0.84402 -0.001004 0.003402 0.006431
10.16714 11.43512 11.02385 0.006076 -0.000512 0.003400
8.41656 9.70186 10.93317 0.004200 -0.000960 -0.006258
1.26109 11.79316 0.10369 -0.003470 0.001597 0.005394
1.81949 12.47141 2.42839 0.012457 0.004418 0.000278
11.08425 13.00328 3.24767 0.003075 0.005582 0.002700
10.52795 12.22359 0.97205 0.007988 0.001747 0.001201
1.49037 1.82208 7.61484 -0.000258 -0.004674 0.002943
10.92116 12.16482 7.70208 -0.007747 -0.000180 -0.000727
9.80745 1.09996 11.94168 -0.005793 -0.002011 -0.007136
9.16378 1.87576 0.71507 0.009771 -0.004869 -0.002595
13.28897 2.66497 1.64421 -0.000331 -0.001591 0.001892
0.48645 1.84065 12.88537 0.012507 0.001154 -0.001314
8.97554 4.04493 1.17931 -0.002586 -0.003379 0.011026
7.05119 5.21326 2.22098 0.000503 0.000659 -0.001772
8.49286 4.11810 6.12136 -0.001873 0.006009 0.003304
10.40404 2.89181 5.07052 -0.012700 0.007847 -0.007418
7.26110 9.05834 7.22327 -0.004337 -0.001625 0.000929
3.13885 6.11314 7.15216 0.009762 0.006667 -0.000466
1.12841 10.08241 9.28482 0.000397 -0.004817 0.001989
13.43049 12.07171 9.93930 -0.003443 -0.002815 -0.003345
3.58790 0.33307 11.54981 -0.008741 -0.011457 -0.000801
4.75912 11.61829 11.04626 0.002464 -0.009213 0.001486
13.24408 3.35712 11.22693 -0.002317 0.001061 0.001066
11.51783 3.40872 9.43556 -0.002579 0.006248 -0.003300
1.17725 4.97485 6.91350 -0.004074 -0.009146 0.004467
2.91723 4.38629 8.57133 0.000659 -0.006628 -0.003203
11.82551 7.24206 3.71422 -0.006994 0.004039 0.004699
9.74078 8.37966 8.21641 -0.001602 0.001725 -0.001632
7.79489 10.59267 2.45141 0.004359 -0.005153 0.000704
6.36668 12.48539 1.73095 -0.011097 -0.005103 -0.012845
7.84586 1.44974 5.00402 0.001472 -0.001547 0.002313
9.28951 12.95425 5.73108 0.005662 -0.004489 0.005881
3.99785 2.70977 3.03244 0.004565 0.004436 0.002885
2.82262 3.44546 0.95231 -0.000086 0.001596 0.003368
5.87295 1.53108 12.04886 0.001548 -0.002147 -0.011130
7.06844 0.87054 0.62388 -0.000630 -0.000131 -0.003214
11.27281 6.59410 10.34320 -0.009189 -0.003438 -0.004006
3.74756 2.85943 12.19345 -0.003285 -0.003005 0.000896
-----------------------------------------------------------------------------------
total drift: -0.018148 -0.037871 0.042214
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4206018659 eV
energy without entropy= -1428.4681899217 energy(sigma->0) = -1428.43646455
d Force = 0.1246161E-03[-0.134E-03, 0.383E-03] d Energy = 0.1472630E-03-0.226E-04
d Force = 0.5807632E-01[ 0.579E-01, 0.582E-01] d Ewald = 0.5807684E-01-0.527E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2070852E-03 (-0.8362400E-02)
number of electron 692.0000013 magnetization
augmentation part 29.5206081 magnetization
free energy = -0.142842080914E+04 energy without entropy= -0.142846851976E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.1533620E-03 (-0.1922055E-03)
number of electron 692.0000013 magnetization
augmentation part 29.5208173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9332
0.9332
free energy = -0.142842096250E+04 energy without entropy= -0.142846871375E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.1162191E-04 (-0.4798927E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5207804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
0.9921 1.9648
free energy = -0.142842095088E+04 energy without entropy= -0.142846871798E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 764
total energy-change (2. order) : 0.8331117E-06 (-0.2828591E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5207804 magnetization
free energy = -0.142842095004E+04 energy without entropy= -0.142846874561E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1055 2 -55.1913 3 -55.2113 4 -57.1294 5 -55.0503
6 -55.2580 7 -55.2729 8 -55.1577 9 -57.1941 10 -57.2174
11 -55.3110 12 -54.3921 13 -54.2756 14 -55.8257 15 -54.3301
16 -54.4436 17 -55.6365 18 -54.2183 19 -54.3145 20 -55.3589
21 -54.3718 22 -54.2077 23 -57.3759 24 -55.4888 25 -55.4857
26 -57.4235 27 -55.3886 28 -55.4947 29 -55.4603 30 -55.3085
31 -57.3553 32 -57.4026 33 -55.2717 34 -54.0745 35 -54.0286
36 -55.3887 37 -53.8386 38 -54.1017 39 -55.5320 40 -54.0990
41 -54.2661 42 -55.2150 43 -54.2275 44 -54.0858 45 -57.2664
46 -55.2934 47 -55.3728 48 -57.2594 49 -55.2396 50 -55.4476
51 -55.2135 52 -55.1609 53 -56.9021 54 -57.4591 55 -55.3314
56 -54.1615 57 -54.2522 58 -55.6569 59 -54.1348 60 -54.2296
61 -55.9383 62 -54.3401 63 -54.5189 64 -55.3617 65 -54.6280
66 -54.4720 67 -57.1757 68 -55.3491 69 -55.3528 70 -57.2412
71 -55.1937 72 -55.2969 73 -55.3417 74 -55.2741 75 -57.2869
76 -57.1310 77 -55.2684 78 -54.1307 79 -54.1845 80 -55.7109
81 -54.0945 82 -54.1496 83 -56.4135 84 -54.9825 85 -54.9768
86 -55.9980 87 -55.1486 88 -54.5859 89 -57.8268 90 -55.5559
91 -55.5629 92 -57.6764 93 -55.3711 94 -55.3981 95 -55.3799
96 -55.3603 97 -57.3054 98 -57.2496 99 -55.4015 100 -54.4978
101 -54.3828 102 -55.8131 103 -54.2642 104 -54.4757 105 -55.4128
106 -53.7404 107 -53.8054 108 -53.6047 109 -53.9345 110 -54.0015
111 -70.2353 112 -70.5679 113 -70.8624 114 -70.8237 115 -70.6474
116 -70.5311 117 -70.5541 118 -70.6567 119 -71.1451 120 -70.7554
121 -77.2259 122 -75.7995 123 -75.7736 124 -75.8975 125 -75.9563
126 -76.8188 127 -76.0506 128 -76.1462 129 -76.1016 130 -76.1081
131 -77.2674 132 -76.0480 133 -75.8947 134 -75.4870 135 -75.7202
136 -77.1693 137 -75.8082 138 -75.9787 139 -75.9756 140 -75.8398
141 -77.0823 142 -76.6537 143 -76.4029 144 -76.0218 145 -75.9415
146 -37.9175 147 -38.0708 148 -37.5840 149 -37.5939 150 -37.7185
151 -37.7272 152 -37.4488 153 -37.4641 154 -37.7161 155 -37.6144
156 -38.3662 157 -38.1682 158 -37.2358 159 -37.3719 160 -36.9190
161 -37.2402 162 -37.2908 163 -37.3809 164 -37.5366 165 -37.3964
166 -38.2473 167 -38.0787 168 -37.2042 169 -37.6772 170 -37.3701
171 -37.3987 172 -37.5763 173 -37.6829 174 -37.9944 175 -37.8265
176 -38.1356 177 -38.2247 178 -37.2335 179 -37.6420 180 -37.3325
181 -37.1625 182 -37.8315 183 -38.0671 184 -38.1497 185 -37.7110
186 -38.2873 187 -38.3241 188 -37.6617 189 -37.7022 190 -37.5522
191 -37.7732 192 -36.8344 193 -36.9997 194 -37.2959 195 -37.5366
196 -39.8198 197 -36.7728
E-fermi : -0.3409 XC(G=0): -7.3932 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9509 2.00000
2 -22.6695 2.00000
3 -22.6345 2.00000
4 -22.5968 2.00000
5 -22.5840 2.00000
6 -22.5348 2.00000
7 -22.5197 2.00000
8 -22.4925 2.00000
9 -22.4216 2.00000
10 -22.3991 2.00000
11 -22.3592 2.00000
12 -22.3536 2.00000
13 -22.3135 2.00000
14 -22.2468 2.00000
15 -22.1846 2.00000
16 -22.0570 2.00000
17 -22.0425 2.00000
18 -21.9329 2.00000
19 -21.8843 2.00000
20 -21.8486 2.00000
21 -21.8396 2.00000
22 -21.8163 2.00000
23 -21.7591 2.00000
24 -21.6986 2.00000
25 -21.4567 2.00000
26 -20.2462 2.00000
27 -19.9109 2.00000
28 -19.8491 2.00000
29 -19.8342 2.00000
30 -19.7353 2.00000
31 -19.6974 2.00000
32 -19.6853 2.00000
33 -19.6626 2.00000
34 -19.6203 2.00000
35 -19.3439 2.00000
36 -18.1248 2.00000
37 -18.0596 2.00000
38 -17.9328 2.00000
39 -17.8958 2.00000
40 -17.7106 2.00000
41 -17.2442 2.00000
42 -17.0913 2.00000
43 -17.0746 2.00000
44 -16.9330 2.00000
45 -16.8600 2.00000
46 -16.8036 2.00000
47 -16.7267 2.00000
48 -16.6476 2.00000
49 -16.5490 2.00000
50 -16.3578 2.00000
51 -15.9800 2.00000
52 -15.9110 2.00000
53 -15.8203 2.00000
54 -15.7098 2.00000
55 -15.5793 2.00000
56 -15.3225 2.00000
57 -15.2356 2.00000
58 -15.2098 2.00000
59 -15.0334 2.00000
60 -14.9659 2.00000
61 -14.9494 2.00000
62 -14.7396 2.00000
63 -14.7071 2.00000
64 -14.6784 2.00000
65 -14.3807 2.00000
66 -14.2927 2.00000
67 -14.2496 2.00000
68 -14.1835 2.00000
69 -14.1523 2.00000
70 -14.1323 2.00000
71 -14.0431 2.00000
72 -13.9875 2.00000
73 -13.9426 2.00000
74 -13.9320 2.00000
75 -13.8821 2.00000
76 -13.8220 2.00000
77 -13.6656 2.00000
78 -13.5975 2.00000
79 -13.4458 2.00000
80 -13.3348 2.00000
81 -12.9991 2.00000
82 -12.8747 2.00000
83 -12.8466 2.00000
84 -12.7460 2.00000
85 -12.6153 2.00000
86 -12.5254 2.00000
87 -12.5136 2.00000
88 -12.4571 2.00000
89 -12.4016 2.00000
90 -12.2415 2.00000
91 -12.1306 2.00000
92 -11.9608 2.00000
93 -11.9265 2.00000
94 -11.6978 2.00000
95 -11.6695 2.00000
96 -11.5753 2.00000
97 -11.4195 2.00000
98 -11.4050 2.00000
99 -11.2760 2.00000
100 -11.1678 2.00000
101 -11.1290 2.00000
102 -11.0248 2.00000
103 -10.9982 2.00000
104 -10.9557 2.00000
105 -10.9346 2.00000
106 -10.8546 2.00000
107 -10.7930 2.00000
108 -10.6448 2.00000
109 -10.6086 2.00000
110 -10.5238 2.00000
111 -10.5005 2.00000
112 -10.4821 2.00000
113 -10.3738 2.00000
114 -10.3314 2.00000
115 -10.2903 2.00000
116 -10.2292 2.00000
117 -10.2203 2.00000
118 -10.1577 2.00000
119 -10.1365 2.00000
120 -10.0610 2.00000
121 -10.0085 2.00000
122 -9.9605 2.00000
123 -9.8746 2.00000
124 -9.7526 2.00000
125 -9.6662 2.00000
126 -9.5277 2.00000
127 -9.4246 2.00000
128 -9.3740 2.00000
129 -9.2804 2.00000
130 -9.1711 2.00000
131 -9.1338 2.00000
132 -9.0720 2.00000
133 -9.0551 2.00000
134 -8.9990 2.00000
135 -8.9058 2.00000
136 -8.8149 2.00000
137 -8.7735 2.00000
138 -8.7566 2.00000
139 -8.7390 2.00000
140 -8.6622 2.00000
141 -8.6526 2.00000
142 -8.4218 2.00000
143 -8.3574 2.00000
144 -8.3022 2.00000
145 -8.2366 2.00000
146 -8.0975 2.00000
147 -8.0611 2.00000
148 -8.0356 2.00000
149 -7.9739 2.00000
150 -7.8649 2.00000
151 -7.8210 2.00000
152 -7.8041 2.00000
153 -7.7549 2.00000
154 -7.7432 2.00000
155 -7.6732 2.00000
156 -7.6286 2.00000
157 -7.5836 2.00000
158 -7.5278 2.00000
159 -7.4853 2.00000
160 -7.3819 2.00000
161 -7.3455 2.00000
162 -7.3013 2.00000
163 -7.2569 2.00000
164 -7.1705 2.00000
165 -7.1498 2.00000
166 -7.1123 2.00000
167 -7.0954 2.00000
168 -7.0765 2.00000
169 -7.0710 2.00000
170 -7.0575 2.00000
171 -7.0049 2.00000
172 -6.9843 2.00000
173 -6.9716 2.00000
174 -6.9597 2.00000
175 -6.9187 2.00000
176 -6.8881 2.00000
177 -6.8677 2.00000
178 -6.8456 2.00000
179 -6.8096 2.00000
180 -6.7785 2.00000
181 -6.7669 2.00000
182 -6.7500 2.00000
183 -6.7002 2.00000
184 -6.6932 2.00000
185 -6.6425 2.00000
186 -6.6387 2.00000
187 -6.6138 2.00000
188 -6.5922 2.00000
189 -6.5416 2.00000
190 -6.5264 2.00000
191 -6.4742 2.00000
192 -6.4323 2.00000
193 -6.4119 2.00000
194 -6.3908 2.00000
195 -6.3517 2.00000
196 -6.3331 2.00000
197 -6.3287 2.00000
198 -6.3107 2.00000
199 -6.2899 2.00000
200 -6.2438 2.00000
201 -6.2262 2.00000
202 -6.1824 2.00000
203 -6.1469 2.00000
204 -6.1334 2.00000
205 -6.1021 2.00000
206 -6.0746 2.00000
207 -6.0650 2.00000
208 -6.0536 2.00000
209 -6.0051 2.00000
210 -5.9830 2.00000
211 -5.9599 2.00000
212 -5.9488 2.00000
213 -5.9039 2.00000
214 -5.8966 2.00000
215 -5.8684 2.00000
216 -5.8617 2.00000
217 -5.8448 2.00000
218 -5.8199 2.00000
219 -5.8071 2.00000
220 -5.7771 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3847.92001 -28.07635 -2972.19390 -192.23671 2250.17061 1107.43906
Hartree 5956.77935 9584.32753 6511.74684 -321.92856 1147.31425 199.40926
E(xc) -2772.98410 -2775.11869 -2772.58546 1.03876 5.77739 4.86908
Local -10746.42453-18290.53846-12234.51320 542.11563 -3326.19714 -1227.41405
n-local -1260.45977 -1259.21094 -1258.58833 -8.13790 -0.11947 -5.12039
augment 137.01193 139.30367 140.77591 -0.39935 2.29029 0.23557
Kinetic 11611.21203 11711.74120 11664.24738 -19.21892 -80.33114 -75.13155
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9675603 -12.7544980 -16.2932187 1.2329501 -1.0952038 4.2869842
in kB -11.8359284 -8.4018822 -10.7329746 0.8121920 -0.7214532 2.8240026
external PRESSURE = -10.3235951 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.335E+02 -.269E+02 0.655E+02 0.350E+02 0.294E+02 -.706E+02 -.151E+01 -.245E+01 0.517E+01 -.746E-04 -.113E-03 -.614E-04
-.411E+02 -.183E+02 0.140E+02 0.469E+02 0.194E+02 -.150E+02 -.576E+01 -.113E+01 0.996E+00 -.327E-03 -.117E-03 0.271E-04
-.407E+02 0.214E+02 0.633E+02 0.430E+02 -.228E+02 -.685E+02 -.232E+01 0.136E+01 0.525E+01 -.164E-03 -.149E-03 0.273E-04
0.243E+02 -.179E+02 -.570E+02 -.267E+02 0.192E+02 0.622E+02 0.240E+01 -.137E+01 -.522E+01 -.423E-04 0.326E-05 0.172E-03
0.228E+02 0.497E+02 0.547E+02 -.228E+02 -.548E+02 -.577E+02 0.608E-01 0.504E+01 0.300E+01 0.326E-03 -.352E-04 0.203E-05
0.379E+02 0.218E+02 0.612E+02 -.415E+02 -.224E+02 -.659E+02 0.353E+01 0.634E+00 0.464E+01 0.193E-03 0.112E-03 0.473E-05
0.159E+00 -.454E+02 -.373E+02 -.279E+00 0.505E+02 0.402E+02 0.120E+00 -.507E+01 -.295E+01 -.121E-04 -.180E-03 -.231E-03
-.278E+02 -.338E+02 -.467E+02 0.312E+02 0.343E+02 0.515E+02 -.334E+01 -.506E+00 -.477E+01 -.128E-03 0.269E-04 -.220E-03
0.380E+02 -.156E+02 -.443E+02 -.401E+02 0.170E+02 0.497E+02 0.209E+01 -.138E+01 -.534E+01 0.218E-03 -.485E-04 0.698E-04
0.438E+02 -.288E+02 -.178E+02 -.486E+02 0.319E+02 0.183E+02 0.484E+01 -.309E+01 -.418E+00 0.843E-04 -.764E-04 0.295E-04
-.145E+02 0.262E+02 0.248E+02 0.167E+02 -.277E+02 -.298E+02 -.222E+01 0.153E+01 0.507E+01 0.222E-03 0.524E-04 -.622E-04
-.400E+02 0.358E+02 0.207E+02 0.449E+02 -.387E+02 -.212E+02 -.496E+01 0.291E+01 0.457E+00 0.297E-03 -.146E-04 0.145E-03
0.566E+02 0.234E+01 0.321E+02 -.622E+02 -.419E+01 -.365E+02 0.558E+01 0.185E+01 0.434E+01 -.137E-03 0.281E-04 0.127E-03
0.899E+01 -.176E+02 0.176E+02 -.119E+02 0.194E+02 -.225E+02 0.291E+01 -.180E+01 0.486E+01 -.161E-04 0.203E-04 0.144E-03
-----------------------------------------------------------------------------------------------
0.839E+01 0.566E+01 0.606E+02 -.480E-12 -.757E-12 0.141E-11 -.840E+01 -.569E+01 -.606E+02 -.102E-01 -.118E-01 -.173E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58891 5.95487 11.87583 0.005129 -0.006221 0.006595
0.28919 6.64772 12.47017 -0.005621 -0.004427 0.000663
0.38184 7.92047 11.88927 -0.010336 -0.005055 -0.010312
12.77366 8.03768 10.85680 0.008674 0.001025 0.003210
1.30949 8.86022 12.32300 -0.002855 -0.009525 0.001478
2.12367 8.44109 13.36801 0.006745 0.004080 0.003340
2.04570 7.15828 0.45796 0.006610 -0.000549 0.012190
1.13112 6.21061 0.01660 -0.011099 -0.000885 -0.010106
2.89677 7.12440 1.67399 0.009773 0.006669 0.019590
3.02144 9.26784 0.73789 0.014791 0.007391 0.018577
3.65862 9.01569 3.10568 -0.000316 -0.000511 -0.014076
4.59298 10.03844 3.25279 -0.005063 -0.007877 -0.002206
4.67506 10.74577 4.45257 -0.010597 -0.002963 0.012296
3.81668 10.40779 5.49687 -0.001021 0.003999 0.009011
2.88451 9.37214 5.35692 0.008858 0.009958 -0.002763
2.80525 8.67712 4.16470 -0.002281 0.000524 0.002593
4.46242 12.20037 7.01843 -0.004173 -0.000294 0.002451
5.85054 12.29849 7.04443 0.006527 0.004516 0.000171
6.43611 0.02287 7.61603 0.007592 0.011596 0.009505
5.62962 1.03242 8.14341 -0.005037 -0.010170 -0.001552
4.23656 0.94017 8.07374 0.003886 0.001698 0.002489
3.65812 13.22291 7.50709 -0.003315 0.006258 0.004707
7.17900 2.04793 9.84611 0.001547 -0.011990 0.000244
7.29925 3.41534 10.41949 0.000159 0.018305 0.010062
6.34323 4.23230 9.80765 0.002252 -0.002383 0.001993
5.66198 3.44083 8.76199 0.000062 -0.001170 0.001777
6.13527 5.56010 10.16581 0.000095 0.021593 0.002561
7.00329 6.03789 11.13901 0.001317 -0.009048 -0.006598
7.98077 5.22964 11.72532 0.000190 0.007140 -0.005229
8.15386 3.88740 11.40944 0.004264 -0.015731 0.004415
8.83418 6.08131 12.58008 -0.004444 -0.007305 -0.005432
7.19646 7.42913 11.62561 -0.001055 0.007964 -0.000043
9.26289 8.53447 12.56245 0.015921 0.012338 -0.008891
10.26818 8.47385 0.06230 0.003125 -0.002729 0.008845
11.26642 9.43786 0.08245 0.001070 0.004660 -0.000042
11.24091 10.48748 12.63903 0.002709 0.001830 -0.000859
10.20688 10.59154 11.70968 -0.004962 0.002157 -0.009047
9.21935 9.61337 11.66480 -0.008866 -0.007369 -0.003928
12.59514 11.92222 0.42119 0.004932 0.002124 -0.001444
0.46309 12.05049 0.79961 0.008116 -0.002607 -0.003765
0.77888 12.44207 2.10630 0.009517 -0.003587 -0.001182
13.21747 12.73879 2.99697 0.003292 0.006532 0.004432
11.88405 12.71548 2.56535 0.000763 -0.003181 -0.001207
11.56752 12.29310 1.29092 0.008928 -0.001791 -0.007866
12.56056 12.25610 5.28835 0.001731 -0.002415 0.000836
12.61349 12.96829 6.56952 0.002992 0.002245 -0.005596
0.20093 0.48026 6.50787 0.001726 0.000860 -0.001167
0.68559 0.53433 5.08424 -0.000466 -0.005479 -0.006410
0.62325 1.16460 7.64431 0.005630 0.003190 -0.001863
13.32263 0.96194 8.79209 0.008711 -0.004598 -0.002598
12.15428 0.20552 8.76219 -0.004140 -0.001829 0.008697
11.78681 12.82916 7.67241 0.004589 0.001111 -0.011017
11.45409 0.31521 10.05282 -0.005324 -0.007697 -0.002355
0.05004 1.48646 10.20800 -0.003390 0.010575 0.005763
11.92314 1.46418 12.21784 -0.001243 -0.003832 -0.000971
10.57423 1.47360 12.61761 -0.007656 0.002480 0.005824
10.21140 1.91609 0.41748 -0.000561 0.004164 0.010396
11.18506 2.38147 1.30292 0.002105 -0.004805 -0.009705
12.52947 2.34840 0.92750 0.001780 0.001913 0.003125
12.89984 1.88055 13.14142 0.003153 0.002255 -0.000089
9.79193 3.36819 3.06175 -0.013755 0.008023 0.004901
8.84208 4.00645 2.25700 -0.005197 0.001798 -0.001359
7.77061 4.68222 2.84598 -0.001861 -0.003217 -0.006496
7.63890 4.72356 4.23177 0.012119 0.001846 -0.000035
8.58575 4.07054 5.03374 0.002790 -0.002590 0.005869
9.65192 3.39178 4.45732 -0.003177 0.002782 0.002876
5.40207 5.34333 5.39315 0.005541 -0.006667 -0.010494
5.12692 6.48100 6.34260 -0.012141 0.007196 0.008851
6.23688 7.33430 6.33752 -0.005495 -0.002656 -0.000257
7.17921 6.85065 5.30741 0.005468 0.004587 -0.002383
6.38659 8.40733 7.21175 -0.003510 0.013859 0.009533
5.31885 8.60832 8.07426 0.002694 -0.007364 -0.008052
4.16373 7.82479 8.03057 0.003335 -0.002457 -0.009605
4.03489 6.72921 7.17438 -0.008607 -0.010200 -0.004272
3.16469 8.44187 8.94754 -0.000001 -0.001764 -0.002187
5.12231 9.70259 9.05334 0.010691 0.003055 -0.000885
3.06294 10.72743 10.02574 -0.013389 0.012972 0.008175
1.70064 10.88158 9.74780 -0.012289 -0.006004 -0.004401
1.02877 12.04758 10.10168 0.006931 -0.000084 -0.004369
1.73183 13.12483 10.64684 0.004735 -0.006001 0.000685
3.06078 12.93158 11.03573 0.017921 -0.011092 0.001589
3.71966 11.73568 10.75281 0.002299 -0.014041 -0.006008
1.50088 3.63546 10.05526 -0.006128 -0.007684 0.006880
0.10064 3.05933 10.21542 0.000188 0.005956 -0.006976
12.57336 3.57836 9.22862 0.002123 -0.004326 0.007670
12.96969 4.27681 8.14011 0.014053 -0.002832 0.006352
0.90712 4.50247 7.85843 -0.004201 0.000797 -0.003430
1.86572 4.16789 8.75222 -0.010100 0.003732 -0.012175
11.07750 5.82695 7.92439 -0.011739 0.013098 0.004361
10.87234 6.95255 7.01025 0.001711 0.001748 -0.008320
11.51687 6.66676 5.79758 -0.010737 0.009049 0.000042
12.30292 5.42234 5.98466 -0.004866 0.001806 -0.006660
11.39212 7.49235 4.68316 0.003430 -0.008844 -0.005726
10.63429 8.63828 4.89967 -0.008330 -0.002051 0.012336
10.11280 8.97063 6.15225 0.001768 -0.003589 -0.005420
10.19090 8.13510 7.25366 -0.014011 0.006597 0.002058
9.33478 10.21705 6.02841 0.002924 0.003888 0.000333
10.10030 9.62135 3.92205 0.000521 0.003490 -0.003427
8.61369 11.64755 4.14662 -0.001691 0.003838 0.009904
7.81742 11.53212 3.00345 -0.000237 -0.003892 0.001245
7.02173 12.60128 2.59291 -0.002257 0.006743 -0.001636
7.02432 0.38522 3.33875 0.002106 0.000268 0.001005
7.86236 0.51327 4.45110 0.010451 0.001502 0.013282
8.65864 12.85827 4.84992 0.000292 0.000572 0.002709
5.57643 1.73645 1.94037 -0.000954 0.004038 0.010562
4.38592 2.46057 2.04397 -0.002496 0.001534 -0.002419
3.74283 2.86478 0.87734 -0.009266 0.003920 -0.004226
4.26766 2.53970 13.09371 -0.004632 0.006675 0.001196
5.45462 1.81218 13.01528 -0.004194 -0.002319 -0.006684
6.12945 1.41774 0.69850 -0.002694 -0.000474 0.001724
12.05428 6.84659 10.95603 -0.004852 -0.002808 0.002184
3.40312 8.44055 1.83027 -0.010539 -0.007310 -0.005694
6.19444 2.14150 8.82778 -0.003225 -0.015232 -0.002914
8.39719 7.41831 12.37900 0.001928 0.013045 0.005400
13.39601 12.95121 4.39560 0.002459 -0.002700 -0.001150
12.28083 1.04909 10.90213 0.013703 0.004971 -0.001888
6.71224 5.60014 4.88509 -0.019602 -0.024925 -0.007465
3.76734 9.60533 9.49126 -0.010514 0.002779 0.003672
12.04571 4.99226 7.33075 0.014967 -0.009213 -0.019731
9.31015 10.53121 4.66639 -0.002441 0.002581 -0.003366
3.77799 11.02877 6.72007 -0.006187 -0.002617 -0.004044
12.15744 4.83671 12.12607 -0.003509 -0.007195 -0.001685
12.53679 8.94037 10.06632 0.000302 -0.000813 0.001254
3.09100 6.19572 2.44332 -0.003563 -0.010082 -0.006693
3.33049 10.44091 0.60109 -0.001610 0.002085 -0.013834
12.27179 11.43010 12.63374 0.006092 0.000486 0.001219
7.74826 1.02814 10.19377 0.003649 -0.006702 0.009321
4.80734 3.81931 7.97218 0.004246 0.001022 -0.000585
9.75485 5.71966 13.29491 0.004188 -0.002699 0.004708
6.48613 8.40047 11.41394 -0.004851 0.014525 -0.003459
10.94077 2.75702 2.61534 0.006587 -0.005226 -0.001208
11.94922 11.22431 5.04507 -0.003774 -0.003401 -0.000919
1.51800 1.26817 4.58388 0.007172 0.001338 0.003489
10.33843 13.26554 10.29523 -0.005155 -0.003156 -0.001838
2.26533 3.71641 11.02335 0.002633 0.000684 -0.003424
1.23060 1.00746 10.85212 -0.001053 0.011214 0.000399
4.70482 4.39326 5.10411 -0.004446 0.000265 -0.001726
8.17486 7.41047 4.86928 0.002652 0.008904 0.000563
2.02684 8.03930 9.16072 -0.000625 -0.003805 -0.000004
5.93281 10.54538 9.39106 0.003448 0.002789 0.002337
6.19681 1.45589 3.14418 -0.002428 0.004915 0.007001
10.52435 5.62105 9.00323 -0.003926 0.002988 0.015870
13.05374 4.85953 5.20739 0.002547 -0.006600 0.000827
8.77829 10.83348 6.93402 -0.003602 0.004445 0.004710
10.24227 9.64027 2.71429 -0.003737 0.007530 0.001806
1.35275 9.86771 11.91681 0.001941 0.010152 -0.007323
1.03253 5.22612 0.47351 -0.005073 -0.011883 0.007257
5.23110 10.31133 2.41593 0.013132 -0.001479 -0.016971
5.38457 11.56456 4.55399 0.003996 0.002985 -0.003043
2.20361 9.15355 6.17949 -0.008675 0.003328 0.010622
2.06166 7.89056 4.04200 -0.007786 -0.008589 0.003017
6.49073 11.49129 6.69576 -0.000876 0.004878 0.003694
7.51981 0.07558 7.70212 0.011758 0.007628 0.004108
3.61583 1.72294 8.50274 -0.001943 0.008535 0.004435
2.58059 13.08100 7.50358 0.001221 -0.000150 0.003040
5.37708 6.18213 9.69260 0.005388 -0.005423 -0.000775
8.93199 3.27768 11.86935 -0.011298 0.005129 0.003348
10.28439 7.67082 0.79067 -0.000071 -0.003507 0.000602
12.04318 9.39221 0.84408 -0.002037 0.003199 0.005315
10.16762 11.43517 11.02336 0.005607 -0.003666 0.005307
8.41715 9.70173 10.93321 0.002156 -0.000595 -0.008554
1.26174 11.79328 0.10373 -0.003379 0.001838 0.006248
1.81998 12.47158 2.42838 0.010247 0.004198 0.000453
11.08478 13.00350 3.24746 0.002021 0.005548 0.003229
10.52852 12.22388 0.97187 0.008099 0.001475 0.000706
1.49069 1.82180 7.61507 0.006027 -0.000527 0.001798
10.92108 12.16520 7.70200 -0.003882 0.002933 -0.000972
9.80728 1.09983 11.94189 -0.001137 0.000242 -0.003434
9.16397 1.87535 0.71532 0.008172 -0.004346 -0.001908
13.28898 2.66473 1.64424 -0.000388 -0.001126 0.001848
0.48645 1.84052 12.88533 0.006354 0.001482 0.000205
8.97545 4.04468 1.17929 -0.001538 -0.003027 0.005446
7.05116 5.21302 2.22065 0.001011 0.000002 -0.001437
8.49276 4.11831 6.12116 -0.002055 0.005853 0.000791
10.40395 2.89196 5.07054 -0.012108 0.007846 -0.006942
7.26074 9.05821 7.22335 -0.003460 -0.002430 -0.000480
3.13861 6.11300 7.15183 0.006874 0.005963 0.000342
1.12825 10.08207 9.28500 -0.000418 -0.005234 0.000980
13.43067 12.07138 9.93921 -0.005876 -0.001269 -0.003568
3.58798 0.33236 11.55009 -0.006725 -0.007644 0.001815
4.75884 11.61760 11.04653 0.005295 -0.009193 0.002403
13.24436 3.35686 11.22708 -0.000052 0.000696 -0.007167
11.51789 3.40886 9.43594 -0.002548 0.006862 -0.004123
1.17706 4.97423 6.91314 -0.002041 -0.006012 -0.000774
2.91731 4.38628 8.57094 -0.000595 -0.007282 -0.003903
11.82529 7.24195 3.71406 -0.006455 0.004178 0.001901
9.74079 8.37952 8.21644 0.001798 -0.000480 -0.008583
7.79478 10.59298 2.45166 0.003581 -0.007169 -0.001371
6.36668 12.48550 1.73135 -0.009120 -0.003533 -0.010180
7.84604 1.45007 5.00429 0.000582 -0.007419 -0.002244
9.28945 12.95451 5.73100 0.006893 -0.004332 0.008383
3.99774 2.71063 3.03217 0.003363 0.004880 0.005957
2.82231 3.44583 0.95210 0.002436 0.000152 0.002902
5.87241 1.53105 12.04883 0.003125 -0.002899 -0.012075
7.06817 0.87099 0.62371 0.004298 -0.003504 -0.003292
11.27268 6.59406 10.34338 -0.010903 -0.004805 -0.005128
3.74706 2.85931 12.19330 -0.003437 -0.002891 -0.000792
-----------------------------------------------------------------------------------
total drift: -0.017425 -0.047453 0.038001
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4209500435 eV
energy without entropy= -1428.4687456128 energy(sigma->0) = -1428.43688190
d Force = 0.3160670E-03[ 0.177E-03, 0.455E-03] d Energy = 0.3481776E-03-0.321E-04
d Force = 0.8474361E+00[ 0.847E+00, 0.848E+00] d Ewald = 0.8474364E+00-0.354E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000348 1 .order -0.000316 -0.000455 -0.000177
(g-gl).g = 0.220E-02 g.g = 0.243E-02 gl.gl = 0.209E-02
g(Force) = 0.243E-02 g(Stress)= 0.000E+00 ortho =-0.385E-03
gamma = 1.05458
trial = 0.22463
opt step = 0.36745 (harmonic = 0.36745) maximal distance =0.00147797
next E = -1428.420974 (d E = -0.00037)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1555922E-04 (-0.3386823E-02)
number of electron 692.0000013 magnetization
augmentation part 29.5206366 magnetization
free energy = -0.142842096644E+04 energy without entropy= -0.142846883905E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.6237461E-04 (-0.7797442E-04)
number of electron 692.0000013 magnetization
augmentation part 29.5207918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9387
0.9387
free energy = -0.142842102881E+04 energy without entropy= -0.142846895164E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) : 0.4963884E-05 (-0.1681904E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5207918 magnetization
free energy = -0.142842102385E+04 energy without entropy= -0.142846896097E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1056 2 -55.1918 3 -55.2113 4 -57.1293 5 -55.0498
6 -55.2582 7 -55.2734 8 -55.1581 9 -57.1933 10 -57.2167
11 -55.3091 12 -54.3907 13 -54.2740 14 -55.8256 15 -54.3286
16 -54.4429 17 -55.6367 18 -54.2184 19 -54.3143 20 -55.3590
21 -54.3717 22 -54.2077 23 -57.3760 24 -55.4892 25 -55.4860
26 -57.4228 27 -55.3887 28 -55.4945 29 -55.4600 30 -55.3085
31 -57.3554 32 -57.4033 33 -55.2724 34 -54.0749 35 -54.0287
36 -55.3892 37 -53.8392 38 -54.1017 39 -55.5324 40 -54.1000
41 -54.2669 42 -55.2155 43 -54.2275 44 -54.0857 45 -57.2670
46 -55.2929 47 -55.3730 48 -57.2589 49 -55.2398 50 -55.4474
51 -55.2129 52 -55.1604 53 -56.9024 54 -57.4590 55 -55.3317
56 -54.1618 57 -54.2525 58 -55.6572 59 -54.1350 60 -54.2298
61 -55.9383 62 -54.3405 63 -54.5193 64 -55.3620 65 -54.6279
66 -54.4721 67 -57.1767 68 -55.3488 69 -55.3523 70 -57.2408
71 -55.1930 72 -55.2965 73 -55.3418 74 -55.2742 75 -57.2865
76 -57.1305 77 -55.2679 78 -54.1305 79 -54.1841 80 -55.7109
81 -54.0941 82 -54.1491 83 -56.4136 84 -54.9821 85 -54.9766
86 -55.9980 87 -55.1485 88 -54.5862 89 -57.8261 90 -55.5561
91 -55.5632 92 -57.6775 93 -55.3714 94 -55.3982 95 -55.3801
96 -55.3601 97 -57.3047 98 -57.2504 99 -55.4027 100 -54.4981
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3848.26817 -29.13968 -2971.32084 -192.38556 2250.33345 1107.74375
Hartree 5956.51454 9583.54179 6512.25031 -322.16507 1147.38365 199.50423
E(xc) -2772.98407 -2775.11963 -2772.58304 1.03919 5.77773 4.86989
Local -10745.80322-18288.70823-12235.86311 542.52322 -3326.40015 -1227.76480
n-local -1260.46244 -1259.20732 -1258.60484 -8.13955 -0.12063 -5.12394
augment 137.01182 139.30526 140.77754 -0.40006 2.28934 0.23426
Kinetic 11611.24191 11711.73214 11664.25946 -19.23910 -80.34157 -75.15284
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9320805 -12.7781396 -16.2669825 1.2330722 -1.0781825 4.3105558
in kB -11.8125564 -8.4174558 -10.7156919 0.8122724 -0.7102406 2.8395302
external PRESSURE = -10.3152347 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.658E+02 0.180E+02 0.124E+02 -.700E+02 -.202E+02 -.161E+02 0.417E+01 0.218E+01 0.375E+01 0.114E-03 -.654E-04 0.575E-04
0.654E+02 0.128E+02 -.859E+01 -.709E+02 -.130E+02 0.102E+02 0.556E+01 0.245E+00 -.157E+01 -.217E-03 -.178E-04 -.512E-04
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-----------------------------------------------------------------------------------------------
0.839E+01 0.564E+01 0.607E+02 0.122E-11 0.739E-12 -.487E-12 -.841E+01 -.569E+01 -.606E+02 0.312E-02 -.871E-02 -.230E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58877 5.95469 11.87598 -0.000416 -0.010239 0.004920
0.28902 6.64759 12.47024 -0.005972 -0.008641 0.002479
0.38175 7.92020 11.88935 -0.010467 0.000933 -0.013786
12.77361 8.03759 10.85678 0.008866 -0.004914 0.007175
1.30943 8.85993 12.32298 -0.000734 -0.007370 0.002195
2.12366 8.44087 13.36802 0.004815 0.006519 -0.000984
2.04556 7.15811 0.45794 0.009009 -0.000981 0.015304
1.13095 6.21053 0.01664 -0.011758 -0.002708 -0.008365
2.89668 7.12423 1.67389 0.014849 -0.000331 0.030074
3.02148 9.26771 0.73767 0.018757 0.011189 0.022369
3.65855 9.01549 3.10558 0.001428 0.004544 -0.006228
4.59300 10.03838 3.25293 -0.010276 -0.014514 -0.004084
4.67507 10.74576 4.45263 -0.023619 -0.014482 0.016518
3.81650 10.40782 5.49710 0.001326 -0.003412 -0.009263
2.88430 9.37212 5.35694 0.016156 0.012420 -0.013341
2.80506 8.67701 4.16467 0.001544 0.003774 0.000160
4.46242 12.20032 7.01852 -0.009135 -0.006110 -0.000182
5.85042 12.29846 7.04445 0.009863 0.003817 0.001595
6.43593 0.02291 7.61611 0.016723 0.007804 0.007483
5.62981 1.03250 8.14353 -0.013873 -0.010247 -0.001490
4.23668 0.94024 8.07387 0.004352 -0.000732 0.002034
3.65826 13.22287 7.50720 -0.004804 0.009708 0.008740
7.17902 2.04797 9.84648 -0.000850 -0.013040 -0.003041
7.29920 3.41542 10.41968 0.002877 0.020013 0.014599
6.34335 4.23238 9.80773 0.001734 -0.000837 0.002041
5.66230 3.44095 8.76206 -0.007499 -0.002733 -0.006409
6.13536 5.56025 10.16580 0.000749 0.023376 0.002955
7.00332 6.03817 11.13901 0.001083 -0.011635 -0.007359
7.98065 5.22977 11.72542 0.002484 0.015030 -0.001046
8.15373 3.88759 11.40981 0.000944 -0.020998 0.000505
8.83411 6.08162 12.58025 -0.011435 -0.009184 -0.009697
7.19646 7.42945 11.62564 0.000191 0.004158 -0.001256
9.26311 8.53457 12.56238 0.016744 0.012298 -0.006631
10.26826 8.47404 0.06236 0.004619 -0.000081 0.007177
11.26651 9.43805 0.08235 0.004136 0.005123 0.002425
11.24123 10.48764 12.63887 0.001685 0.000450 -0.001746
10.20721 10.59158 11.70947 -0.003633 0.003407 -0.010364
9.21968 9.61334 11.66481 -0.006825 -0.002891 -0.007127
12.59558 11.92235 0.42119 0.001720 0.000516 -0.004341
0.46350 12.05055 0.79966 0.006956 -0.002892 -0.006349
0.77913 12.44210 2.10633 0.014342 -0.002696 0.000809
13.21776 12.73882 2.99701 0.003227 0.006228 0.003839
11.88437 12.71552 2.56526 0.001308 -0.002102 0.000194
11.56788 12.29317 1.29083 0.010191 -0.001003 -0.008407
12.56070 12.25607 5.28830 0.005905 0.007064 0.006919
12.61363 12.96841 6.56947 0.001255 0.000535 -0.003049
0.20119 0.48022 6.50799 0.002005 -0.000967 -0.007487
0.68580 0.53418 5.08429 0.011328 0.004906 -0.010688
0.62356 1.16451 7.64431 0.001174 0.001565 0.003456
13.32277 0.96201 8.79209 0.010478 -0.005599 -0.002339
12.15443 0.20568 8.76222 -0.006299 -0.003510 0.004609
11.78689 12.82939 7.67236 0.002797 -0.000057 -0.010871
11.45405 0.31538 10.05277 0.008937 -0.002073 -0.006192
0.05019 1.48643 10.20805 -0.004354 0.010439 0.003360
11.92305 1.46419 12.21790 0.003471 -0.004346 -0.005340
10.57428 1.47358 12.61773 -0.014779 0.000023 0.003342
10.21147 1.91603 0.41761 -0.002092 0.002239 0.007354
11.18510 2.38140 1.30289 0.001496 -0.002591 -0.004055
12.52944 2.34835 0.92750 0.004338 0.001604 0.002995
12.89973 1.88053 13.14144 0.009896 0.002252 -0.000789
9.79190 3.36825 3.06175 -0.008568 0.005466 0.001812
8.84210 4.00641 2.25689 -0.005679 0.000833 0.002957
7.77059 4.68211 2.84585 -0.004477 -0.000643 -0.006980
7.63877 4.72366 4.23164 0.014358 -0.001731 -0.001671
8.58565 4.07061 5.03356 0.002974 -0.001722 0.009452
9.65193 3.39188 4.45728 -0.005032 0.003484 0.002321
5.40192 5.34321 5.39287 0.006764 0.002773 -0.004765
5.12672 6.48091 6.34244 -0.013913 0.007196 0.008458
6.23669 7.33420 6.33740 -0.007990 -0.003341 -0.001399
7.17896 6.85060 5.30731 0.009965 0.008768 -0.004111
6.38641 8.40717 7.21162 -0.004634 0.017199 0.011946
5.31868 8.60828 8.07418 0.004713 -0.010278 -0.011008
4.16360 7.82469 8.03041 0.001024 0.000812 -0.006157
4.03465 6.72917 7.17426 -0.004928 -0.011493 -0.008084
3.16465 8.44172 8.94758 -0.001273 -0.000389 -0.000833
5.12235 9.70247 9.05332 0.009195 0.003925 0.000109
3.06286 10.72721 10.02578 -0.014301 0.013739 0.009206
1.70058 10.88136 9.74780 -0.011159 -0.003565 -0.002660
1.02884 12.04747 10.10168 0.007372 -0.002028 -0.004799
1.73183 13.12472 10.64690 0.007941 -0.009376 0.000548
3.06077 12.93128 11.03594 0.014739 -0.012587 0.000041
3.71956 11.73536 10.75295 -0.000173 -0.014064 -0.005509
1.50102 3.63544 10.05514 -0.009354 -0.006674 0.002871
0.10075 3.05930 10.21525 -0.000112 0.007200 0.000488
12.57336 3.57842 9.22861 0.003287 -0.004135 0.006716
12.96962 4.27687 8.13998 0.018576 -0.008327 0.011180
0.90710 4.50229 7.85819 -0.005328 -0.001426 -0.000352
1.86576 4.16779 8.75195 -0.008867 0.002337 -0.010345
11.07752 5.82699 7.92425 -0.015792 0.007957 0.014277
10.87222 6.95237 7.01005 0.001657 0.002957 -0.009305
11.51672 6.66658 5.79739 -0.012419 0.011131 -0.001663
12.30280 5.42220 5.98450 -0.011643 0.006828 0.000600
11.39192 7.49229 4.68297 0.004039 -0.012567 -0.002513
10.63415 8.63819 4.89958 -0.010155 0.000959 0.011799
10.11270 8.97056 6.15219 0.001997 -0.004316 -0.007077
10.19088 8.13494 7.25351 -0.018030 0.008843 0.007445
9.33480 10.21702 6.02834 -0.007998 0.016054 0.021902
10.10021 9.62149 3.92204 0.002737 -0.000810 0.001833
8.61358 11.64757 4.14668 0.000769 0.008587 0.015499
7.81741 11.53225 3.00361 -0.002328 -0.002195 -0.000014
7.02176 12.60155 2.59320 -0.005601 -0.001245 -0.010138
7.02424 0.38537 3.33880 -0.000716 0.008571 0.002407
7.86226 0.51340 4.45112 0.012365 0.006153 0.018869
8.65854 12.85840 4.84997 -0.001023 -0.001417 -0.000003
5.57637 1.73671 1.94042 -0.004798 0.005991 0.003152
4.38581 2.46093 2.04390 0.000774 0.000536 -0.006370
3.74268 2.86498 0.87716 -0.010775 0.005264 -0.001730
4.26739 2.53975 13.09358 -0.001293 0.004487 0.002839
5.45446 1.81221 13.01528 -0.008420 -0.000033 -0.009457
6.12934 1.41792 0.69842 -0.006017 0.001650 0.006288
12.05415 6.84648 10.95618 -0.003919 -0.002885 0.003532
3.40315 8.44040 1.83016 -0.012171 -0.008903 -0.008201
6.19462 2.14146 8.82781 0.000710 -0.008183 0.002165
8.39736 7.41862 12.37884 -0.001227 0.010546 0.005270
13.39625 12.95119 4.39566 0.003747 -0.002461 -0.004291
12.28093 1.04914 10.90212 0.011602 0.005362 0.001537
6.71201 5.60007 4.88498 -0.015710 -0.023809 -0.010517
3.76731 9.60526 9.49134 -0.007936 -0.002674 0.000539
12.04588 4.99227 7.33075 0.006802 -0.002956 -0.021485
9.31015 10.53134 4.66649 -0.003395 0.002762 -0.003656
3.77773 11.02859 6.71984 -0.002852 0.010468 0.010310
12.15712 4.83645 12.12612 -0.000664 -0.000067 -0.002616
12.53677 8.94015 10.06624 0.000197 0.000859 -0.001256
3.09110 6.19552 2.44346 -0.006428 -0.001184 -0.015768
3.33074 10.44082 0.60087 -0.002453 -0.004425 -0.015261
12.27219 11.43018 12.63366 0.007800 0.001253 0.002393
7.74813 1.02819 10.19434 0.002608 -0.006776 0.011662
4.80766 3.81946 7.97207 0.010527 0.000057 0.002885
9.75453 5.71988 13.29520 0.007314 -0.002733 0.010179
6.48593 8.40061 11.41407 -0.005047 0.016193 -0.002101
10.94088 2.75702 2.61532 0.004030 -0.003564 0.000603
11.94938 11.22445 5.04510 -0.008147 -0.011549 -0.003606
1.51839 1.26817 4.58390 -0.001608 -0.008657 0.009269
10.33852 13.26594 10.29505 -0.018006 -0.006596 0.000385
2.26538 3.71658 11.02322 0.004563 0.001226 -0.002222
1.23073 1.00731 10.85209 -0.001831 0.014521 0.001587
4.70467 4.39329 5.10393 -0.009595 -0.006727 -0.005520
8.17464 7.41059 4.86922 -0.002004 0.006191 0.000889
2.02681 8.03914 9.16099 0.001967 -0.004380 0.000447
5.93292 10.54520 9.39105 0.003736 0.002017 0.002370
6.19663 1.45617 3.14402 0.003666 -0.000181 0.013523
10.52427 5.62118 9.00324 0.000562 0.004339 0.007324
13.05338 4.85940 5.20731 0.009387 -0.013220 -0.008021
8.77832 10.83354 6.93442 0.007285 -0.007205 -0.013737
10.24226 9.64046 2.71439 -0.003568 0.009121 -0.003834
1.35281 9.86746 11.91678 0.001379 0.008403 -0.007227
1.03229 5.22609 0.47364 -0.005012 -0.011959 0.007248
5.23107 10.31107 2.41604 0.014983 -0.000118 -0.018247
5.38431 11.56427 4.55400 0.012612 0.012648 -0.001754
2.20346 9.15354 6.17911 -0.015775 0.001289 0.019741
2.06151 7.89049 4.04189 -0.008892 -0.009302 0.003434
6.49077 11.49130 6.69598 -0.001315 0.005358 0.003299
7.51974 0.07557 7.70202 0.009060 0.007312 0.004140
3.61583 1.72303 8.50270 -0.001162 0.008017 0.004614
2.58072 13.08103 7.50401 0.000758 -0.000502 0.002345
5.37725 6.18245 9.69263 0.005434 -0.006757 -0.001521
8.93168 3.27772 11.86978 -0.010670 0.005629 0.004185
10.28447 7.67127 0.79089 -0.000362 -0.005520 0.002012
12.04320 9.39250 0.84411 -0.002748 0.003142 0.004483
10.16793 11.43520 11.02304 0.005531 -0.005741 0.006362
8.41753 9.70166 10.93323 0.000964 -0.000473 -0.010122
1.26216 11.79335 0.10376 -0.003408 0.002096 0.006971
1.82029 12.47169 2.42837 0.008656 0.004068 0.000391
11.08512 13.00365 3.24733 0.001310 0.005662 0.003623
10.52888 12.22406 0.97176 0.008025 0.001319 0.000194
1.49089 1.82162 7.61522 0.009922 0.001811 0.001075
10.92102 12.16544 7.70195 -0.001684 0.004801 -0.001211
9.80717 1.09974 11.94202 0.001827 0.001634 -0.001131
9.16409 1.87510 0.71548 0.007291 -0.004076 -0.001429
13.28899 2.66457 1.64426 -0.000458 -0.000921 0.001775
0.48645 1.84043 12.88531 0.002529 0.001658 0.001097
8.97539 4.04452 1.17928 -0.000906 -0.002835 0.002051
7.05113 5.21287 2.22044 0.001399 -0.000542 -0.001254
8.49270 4.11845 6.12104 -0.002185 0.005788 -0.000761
10.40389 2.89206 5.07055 -0.011667 0.007861 -0.006694
7.26052 9.05812 7.22340 -0.002744 -0.002775 -0.001447
3.13847 6.11291 7.15163 0.005132 0.005658 0.000771
1.12815 10.08186 9.28512 -0.000856 -0.005510 0.000415
13.43078 12.07117 9.93915 -0.007454 -0.000320 -0.003774
3.58802 0.33191 11.55027 -0.005409 -0.005269 0.003598
4.75865 11.61716 11.04671 0.007029 -0.009302 0.003040
13.24453 3.35671 11.22717 0.001353 0.000527 -0.012226
11.51793 3.40895 9.43618 -0.002592 0.007292 -0.004641
1.17694 4.97384 6.91291 -0.000718 -0.004227 -0.004142
2.91735 4.38627 8.57070 -0.001355 -0.007828 -0.004490
11.82515 7.24187 3.71396 -0.006255 0.004258 0.000165
9.74080 8.37942 8.21646 0.003802 -0.001865 -0.012847
7.79471 10.59317 2.45182 0.003084 -0.008497 -0.002698
6.36668 12.48557 1.73160 -0.008005 -0.002506 -0.008525
7.84615 1.45027 5.00446 0.000031 -0.011182 -0.005141
9.28940 12.95468 5.73095 0.007607 -0.004210 0.009892
3.99767 2.71118 3.03200 0.002551 0.005346 0.007925
2.82212 3.44607 0.95197 0.004099 -0.000760 0.002518
5.87207 1.53104 12.04880 0.004116 -0.003425 -0.012756
7.06800 0.87128 0.62361 0.007627 -0.005647 -0.003495
11.27260 6.59403 10.34350 -0.012193 -0.005801 -0.006072
3.74675 2.85924 12.19320 -0.003615 -0.002843 -0.001932
-----------------------------------------------------------------------------------
total drift: -0.019525 -0.052767 0.043668
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4210238466 eV
energy without entropy= -1428.4689609744 energy(sigma->0) = -1428.43700289
d Force = 0.6794264E-04[ 0.234E-04, 0.112E-03] d Energy = 0.7380306E-04-0.586E-05
d Force = 0.5384342E+00[ 0.538E+00, 0.539E+00] d Ewald = 0.5384342E+00 0.426E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2583761E-03 (-0.3957218E-02)
number of electron 692.0000013 magnetization
augmentation part 29.5203003 magnetization
free energy = -0.142842128719E+04 energy without entropy= -0.142846921334E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.6329125E-04 (-0.8452077E-04)
number of electron 692.0000013 magnetization
augmentation part 29.5204024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9612
0.9612
free energy = -0.142842135048E+04 energy without entropy= -0.142846930883E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 732
total energy-change (2. order) : 0.6206275E-05 (-0.2476175E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5204024 magnetization
free energy = -0.142842134427E+04 energy without entropy= -0.142846930207E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1054 2 -55.1913 3 -55.2109 4 -57.1287 5 -55.0491
6 -55.2569 7 -55.2722 8 -55.1574 9 -57.1943 10 -57.2174
11 -55.3088 12 -54.3903 13 -54.2732 14 -55.8249 15 -54.3280
16 -54.4424 17 -55.6367 18 -54.2184 19 -54.3143 20 -55.3589
21 -54.3718 22 -54.2075 23 -57.3758 24 -55.4889 25 -55.4860
26 -57.4230 27 -55.3887 28 -55.4945 29 -55.4605 30 -55.3086
31 -57.3549 32 -57.4031 33 -55.2726 34 -54.0753 35 -54.0289
36 -55.3894 37 -53.8398 38 -54.1020 39 -55.5327 40 -54.1000
41 -54.2672 42 -55.2156 43 -54.2278 44 -54.0858 45 -57.2668
46 -55.2929 47 -55.3729 48 -57.2593 49 -55.2395 50 -55.4473
51 -55.2129 52 -55.1604 53 -56.9023 54 -57.4591 55 -55.3319
56 -54.1621 57 -54.2524 58 -55.6569 59 -54.1350 60 -54.2299
61 -55.9381 62 -54.3409 63 -54.5196 64 -55.3628 65 -54.6284
66 -54.4725 67 -57.1758 68 -55.3485 69 -55.3520 70 -57.2417
71 -55.1927 72 -55.2960 73 -55.3417 74 -55.2737 75 -57.2855
76 -57.1304 77 -55.2673 78 -54.1301 79 -54.1839 80 -55.7103
81 -54.0939 82 -54.1486 83 -56.4140 84 -54.9827 85 -54.9766
86 -55.9978 87 -55.1476 88 -54.5861 89 -57.8267 90 -55.5563
91 -55.5637 92 -57.6764 93 -55.3719 94 -55.3987 95 -55.3800
96 -55.3604 97 -57.3056 98 -57.2505 99 -55.4026 100 -54.4983
101 -54.3832 102 -55.8141 103 -54.2657 104 -54.4764 105 -55.4134
106 -53.7404 107 -53.8055 108 -53.6047 109 -53.9344 110 -54.0013
111 -70.2331 112 -70.5682 113 -70.8608 114 -70.8242 115 -70.6490
116 -70.5305 117 -70.5552 118 -70.6537 119 -71.1444 120 -70.7564
121 -77.2284 122 -75.8004 123 -75.7732 124 -75.8982 125 -75.9567
126 -76.8209 127 -76.0513 128 -76.1452 129 -76.1003 130 -76.1092
131 -77.2649 132 -76.0480 133 -75.8945 134 -75.4874 135 -75.7210
136 -77.1687 137 -75.8072 138 -75.9805 139 -75.9746 140 -75.8402
141 -77.0843 142 -76.6543 143 -76.4019 144 -76.0219 145 -75.9426
146 -37.9132 147 -38.0694 148 -37.5801 149 -37.5936 150 -37.7170
151 -37.7253 152 -37.4492 153 -37.4636 154 -37.7148 155 -37.6145
156 -38.3684 157 -38.1716 158 -37.2378 159 -37.3718 160 -36.9213
161 -37.2419 162 -37.2937 163 -37.3817 164 -37.5365 165 -37.3965
166 -38.2492 167 -38.0760 168 -37.2034 169 -37.6796 170 -37.3711
171 -37.3978 172 -37.5786 173 -37.6838 174 -37.9946 175 -37.8285
176 -38.1359 177 -38.2282 178 -37.2349 179 -37.6397 180 -37.3334
181 -37.1620 182 -37.8299 183 -38.0667 184 -38.1510 185 -37.7101
186 -38.2905 187 -38.3251 188 -37.6626 189 -37.7008 190 -37.5545
191 -37.7731 192 -36.8335 193 -37.0010 194 -37.2953 195 -37.5361
196 -39.8178 197 -36.7734
E-fermi : -0.3417 XC(G=0): -7.3932 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9492 2.00000
2 -22.6685 2.00000
3 -22.6374 2.00000
4 -22.5923 2.00000
5 -22.5829 2.00000
6 -22.5332 2.00000
7 -22.5206 2.00000
8 -22.4925 2.00000
9 -22.4211 2.00000
10 -22.3990 2.00000
11 -22.3593 2.00000
12 -22.3536 2.00000
13 -22.3119 2.00000
14 -22.2470 2.00000
15 -22.1834 2.00000
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19 -21.8832 2.00000
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23 -21.7598 2.00000
24 -21.6979 2.00000
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27 -19.9096 2.00000
28 -19.8486 2.00000
29 -19.8350 2.00000
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35 -19.3421 2.00000
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63 -14.7075 2.00000
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92 -11.9608 2.00000
93 -11.9248 2.00000
94 -11.6984 2.00000
95 -11.6683 2.00000
96 -11.5748 2.00000
97 -11.4194 2.00000
98 -11.4052 2.00000
99 -11.2765 2.00000
100 -11.1670 2.00000
101 -11.1294 2.00000
102 -11.0253 2.00000
103 -10.9986 2.00000
104 -10.9554 2.00000
105 -10.9329 2.00000
106 -10.8551 2.00000
107 -10.7929 2.00000
108 -10.6448 2.00000
109 -10.6087 2.00000
110 -10.5241 2.00000
111 -10.5008 2.00000
112 -10.4823 2.00000
113 -10.3741 2.00000
114 -10.3319 2.00000
115 -10.2901 2.00000
116 -10.2289 2.00000
117 -10.2210 2.00000
118 -10.1576 2.00000
119 -10.1368 2.00000
120 -10.0596 2.00000
121 -10.0089 2.00000
122 -9.9608 2.00000
123 -9.8748 2.00000
124 -9.7527 2.00000
125 -9.6663 2.00000
126 -9.5270 2.00000
127 -9.4245 2.00000
128 -9.3740 2.00000
129 -9.2805 2.00000
130 -9.1713 2.00000
131 -9.1339 2.00000
132 -9.0719 2.00000
133 -9.0546 2.00000
134 -8.9987 2.00000
135 -8.9049 2.00000
136 -8.8149 2.00000
137 -8.7729 2.00000
138 -8.7560 2.00000
139 -8.7395 2.00000
140 -8.6623 2.00000
141 -8.6521 2.00000
142 -8.4220 2.00000
143 -8.3570 2.00000
144 -8.3021 2.00000
145 -8.2367 2.00000
146 -8.0977 2.00000
147 -8.0614 2.00000
148 -8.0358 2.00000
149 -7.9738 2.00000
150 -7.8643 2.00000
151 -7.8206 2.00000
152 -7.8034 2.00000
153 -7.7547 2.00000
154 -7.7430 2.00000
155 -7.6726 2.00000
156 -7.6281 2.00000
157 -7.5834 2.00000
158 -7.5277 2.00000
159 -7.4854 2.00000
160 -7.3811 2.00000
161 -7.3457 2.00000
162 -7.3012 2.00000
163 -7.2566 2.00000
164 -7.1704 2.00000
165 -7.1496 2.00000
166 -7.1124 2.00000
167 -7.0955 2.00000
168 -7.0765 2.00000
169 -7.0719 2.00000
170 -7.0584 2.00000
171 -7.0047 2.00000
172 -6.9843 2.00000
173 -6.9714 2.00000
174 -6.9600 2.00000
175 -6.9191 2.00000
176 -6.8884 2.00000
177 -6.8673 2.00000
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180 -6.7777 2.00000
181 -6.7666 2.00000
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184 -6.6929 2.00000
185 -6.6425 2.00000
186 -6.6385 2.00000
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188 -6.5923 2.00000
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190 -6.5264 2.00000
191 -6.4740 2.00000
192 -6.4322 2.00000
193 -6.4120 2.00000
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195 -6.3517 2.00000
196 -6.3330 2.00000
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198 -6.3104 2.00000
199 -6.2897 2.00000
200 -6.2439 2.00000
201 -6.2260 2.00000
202 -6.1824 2.00000
203 -6.1473 2.00000
204 -6.1336 2.00000
205 -6.1021 2.00000
206 -6.0749 2.00000
207 -6.0645 2.00000
208 -6.0539 2.00000
209 -6.0046 2.00000
210 -5.9834 2.00000
211 -5.9597 2.00000
212 -5.9489 2.00000
213 -5.9040 2.00000
214 -5.8961 2.00000
215 -5.8683 2.00000
216 -5.8615 2.00000
217 -5.8450 2.00000
218 -5.8196 2.00000
219 -5.8066 2.00000
220 -5.7768 2.00000
221 -5.7531 2.00000
222 -5.7245 2.00000
223 -5.7074 2.00000
224 -5.6630 2.00000
225 -5.6430 2.00000
226 -5.6340 2.00000
227 -5.5913 2.00000
228 -5.5711 2.00000
229 -5.5274 2.00000
230 -5.5027 2.00000
231 -5.4860 2.00000
232 -5.4704 2.00000
233 -5.4671 2.00000
234 -5.4148 2.00000
235 -5.4065 2.00000
236 -5.3510 2.00000
237 -5.3273 2.00000
238 -5.3069 2.00000
239 -5.2798 2.00000
240 -5.2589 2.00000
241 -5.2349 2.00000
242 -5.2073 2.00000
243 -5.1882 2.00000
244 -5.1577 2.00000
245 -5.1348 2.00000
246 -5.1260 2.00000
247 -5.0703 2.00000
248 -5.0546 2.00000
249 -5.0446 2.00000
250 -5.0285 2.00000
251 -5.0085 2.00000
252 -4.9609 2.00000
253 -4.9281 2.00000
254 -4.9175 2.00000
255 -4.8872 2.00000
256 -4.8660 2.00000
257 -4.8024 2.00000
258 -4.7912 2.00000
259 -4.7708 2.00000
260 -4.7366 2.00000
261 -4.7223 2.00000
262 -4.6826 2.00000
263 -4.6477 2.00000
264 -4.5988 2.00000
265 -4.5811 2.00000
266 -4.5158 2.00000
267 -4.4407 2.00000
268 -4.3503 2.00000
269 -4.2930 2.00000
270 -4.2708 2.00000
271 -4.2485 2.00000
272 -4.1006 2.00000
273 -4.0983 2.00000
274 -4.0641 2.00000
275 -4.0354 2.00000
276 -3.9478 2.00000
277 -3.9430 2.00000
278 -3.8207 2.00000
279 -3.7653 2.00000
280 -3.6582 2.00000
281 -3.5601 2.00000
282 -3.5194 2.00000
283 -3.4090 2.00000
284 -3.3983 2.00000
285 -3.3725 2.00000
286 -3.3561 2.00000
287 -3.2198 2.00000
288 -3.0907 2.00000
289 -3.0138 2.00000
290 -2.9404 2.00000
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294 -2.8227 2.00000
295 -2.8020 2.00000
296 -2.7655 2.00000
297 -2.7365 2.00000
298 -2.7061 2.00000
299 -2.6960 2.00000
300 -2.6344 2.00000
301 -2.5901 2.00000
302 -2.5794 2.00000
303 -2.5516 2.00000
304 -2.5149 2.00000
305 -2.4657 2.00000
306 -2.4448 2.00000
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308 -2.3421 2.00000
309 -2.3278 2.00000
310 -2.3262 2.00000
311 -2.3064 2.00000
312 -2.2752 2.00000
313 -2.2543 2.00000
314 -2.2391 2.00000
315 -2.1894 2.00000
316 -2.1710 2.00000
317 -2.1400 2.00000
318 -2.0289 2.00000
319 -1.9398 2.00000
320 -1.8899 2.00000
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323 -1.8020 2.00000
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325 -1.7557 2.00000
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327 -1.7273 2.00000
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335 -1.4467 2.00000
336 -1.4220 2.00000
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340 -1.2728 2.00000
341 -1.1589 2.00000
342 -0.8474 2.00204
343 -0.6753 2.03992
344 -0.5960 2.07028
345 -0.5003 1.97654
346 -0.4793 1.91123
347 0.5342 -0.00000
348 0.6362 -0.00000
349 0.8308 -0.00000
350 0.8901 -0.00000
351 1.0718 -0.00000
352 1.1954 -0.00000
353 1.6518 -0.00000
354 1.6739 -0.00000
355 1.8236 -0.00000
356 1.8459 -0.00000
357 1.8958 -0.00000
358 1.9616 -0.00000
359 1.9767 -0.00000
360 2.1601 -0.00000
361 2.2223 -0.00000
362 2.7312 -0.00000
363 2.9676 -0.00000
364 3.0680 -0.00000
365 3.0790 -0.00000
366 3.1275 -0.00000
367 3.2200 -0.00000
368 3.2462 -0.00000
369 3.2769 -0.00000
370 3.3584 -0.00000
371 3.3703 -0.00000
372 3.4129 -0.00000
373 3.4383 -0.00000
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375 3.6021 -0.00000
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378 3.6695 -0.00000
379 3.7460 -0.00000
380 3.8361 -0.00000
381 3.8731 -0.00000
382 4.0484 -0.00000
383 4.1242 -0.00000
384 4.2302 -0.00000
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391 4.7803 -0.00000
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393 4.8513 -0.00000
394 4.8786 -0.00000
395 4.9253 -0.00000
396 4.9950 0.00000
397 5.0140 0.00000
398 5.0391 0.00000
399 5.0612 0.00000
400 5.0839 0.00000
401 5.1067 0.00000
402 5.1526 0.00000
403 5.1618 0.00000
404 5.1915 0.00000
405 5.2795 0.00000
406 5.3080 0.00000
407 5.4411 0.00000
408 5.4876 0.00000
409 5.5346 0.00000
410 5.5939 0.00000
411 5.6740 0.00000
412 5.7399 0.00000
413 5.7728 0.00000
414 5.8677 0.00000
415 5.9478 0.00000
416 6.0164 0.00000
417 6.0583 0.00000
418 6.1594 0.00000
419 6.2139 0.00000
420 6.2444 0.00000
421 6.2883 0.00000
422 6.3451 0.00000
423 6.3972 0.00000
424 6.4309 0.00000
425 6.4474 0.00000
426 6.4989 0.00000
427 6.5859 0.00000
428 6.6338 0.00000
429 6.6632 0.00000
430 6.7414 0.00000
431 6.7751 0.00000
432 6.7928 0.00000
433 6.8050 0.00000
434 6.8547 0.00000
435 6.8629 0.00000
436 6.9214 0.00000
437 6.9543 0.00000
438 6.9859 0.00000
439 7.0059 0.00000
440 7.0571 0.00000
441 7.0734 0.00000
442 7.1030 0.00000
443 7.1464 0.00000
444 7.2040 0.00000
445 7.2097 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.004 8.418 -0.008 0.005
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.004 0.002 -4.287 0.005 -0.004 8.393
0.004 0.006 8.418 -0.008 0.005 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.005 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.125 -4.357 -0.449 -0.027 -0.316 -0.105 -0.003 -0.071
-4.357 2.232 0.284 0.049 0.242 0.067 0.002 0.046
-0.449 0.284 1.880 -0.203 0.251 0.203 -0.040 0.036
-0.027 0.049 -0.203 1.400 0.205 -0.040 0.119 0.027
-0.316 0.242 0.251 0.205 1.532 0.035 0.027 0.131
-0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.040 0.119 0.027 -0.007 0.011 0.003
-0.071 0.046 0.036 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3848.55128 -30.92659 -2970.45365 -192.28587 2249.97982 1107.85292
Hartree 5956.06840 9582.52705 6512.56044 -322.34056 1147.39191 199.59418
E(xc) -2772.97355 -2775.11258 -2772.57054 1.04067 5.77647 4.87006
Local -10745.03811-18286.03920-12236.98750 542.64854 -3326.12790 -1227.96147
n-local -1260.43665 -1259.17919 -1258.58661 -8.13705 -0.11711 -5.11966
augment 137.01077 139.30535 140.77820 -0.40077 2.29049 0.23347
Kinetic 11611.13314 11711.71118 11664.15607 -19.28519 -80.28802 -75.15786
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9697390 -12.8964367 -16.2860453 1.2397674 -1.0943465 4.3116505
in kB -11.8373636 -8.4953827 -10.7282492 0.8166828 -0.7208884 2.8402513
external PRESSURE = -10.3536652 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.837E+01 0.567E+01 0.607E+02 -.561E-12 -.236E-11 0.711E-13 -.839E+01 -.574E+01 -.607E+02 0.505E-02 0.169E-01 -.289E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58865 5.95440 11.87617 -0.004991 -0.005724 -0.000490
0.28879 6.64737 12.47034 -0.007050 -0.005833 -0.001374
0.38153 7.91997 11.88925 -0.002311 0.002211 -0.006723
12.77367 8.03744 10.85685 0.000204 -0.005711 0.000697
1.30937 8.85958 12.32300 -0.001142 0.002513 -0.003413
2.12370 8.44076 13.36802 0.005520 0.000867 0.004282
2.04555 7.15795 0.45811 0.004055 -0.000350 0.009728
1.13066 6.21042 0.01658 -0.001800 -0.005217 0.004027
2.89678 7.12408 1.67418 0.004710 0.003770 0.009184
3.02174 9.26773 0.73775 0.007303 -0.002351 0.010172
3.65851 9.01538 3.10541 -0.002535 0.001371 -0.001002
4.59290 10.03815 3.25301 -0.003922 -0.009389 -0.008940
4.67480 10.74558 4.45289 -0.012517 -0.009773 0.004039
3.81637 10.40782 5.49720 0.001476 -0.003488 -0.010479
2.88430 9.37224 5.35681 0.003562 0.002507 -0.007757
2.80491 8.67697 4.16465 0.002356 0.002824 -0.005341
4.46232 12.20019 7.01860 -0.005250 -0.001191 0.001185
5.85044 12.29849 7.04450 0.005900 0.007033 0.004549
6.43597 0.02304 7.61628 0.014685 -0.002308 0.001997
5.62980 1.03245 8.14361 -0.007882 -0.005340 0.001326
4.23683 0.94029 8.07401 -0.005149 0.001427 0.002844
3.65832 13.22296 7.50741 -0.002311 0.004286 0.006894
7.17902 2.04785 9.84676 -0.001685 -0.005251 -0.000699
7.29920 3.41573 10.42003 0.000480 0.002394 0.005932
6.34347 4.23244 9.80782 -0.003138 0.012541 0.002544
5.66249 3.44102 8.76204 -0.000579 -0.006740 -0.000653
6.13544 5.56067 10.16583 0.003168 0.002583 -0.002348
7.00336 6.03827 11.13892 0.003113 0.001820 -0.001175
7.98058 5.23006 11.72550 0.006441 -0.000324 -0.001589
8.15364 3.88749 11.41013 -0.004162 0.000378 0.002558
8.83392 6.08178 12.58028 0.001420 -0.006138 0.000472
7.19645 7.42978 11.62565 -0.002950 0.008042 -0.003438
9.26350 8.53481 12.56225 0.011995 0.003805 -0.001553
10.26838 8.47421 0.06251 0.008066 0.005516 0.003439
11.26663 9.43827 0.08229 0.003671 0.003051 0.004679
11.24153 10.48779 12.63871 -0.001735 0.000784 -0.004151
10.20746 10.59165 11.70917 -0.000851 -0.002228 -0.002391
9.21989 9.61328 11.66473 0.000487 0.008374 -0.011162
12.59599 11.92246 0.42113 0.005265 -0.001744 -0.006633
0.46396 12.05057 0.79962 0.002557 -0.000104 0.000955
0.77953 12.44209 2.10636 0.010606 -0.001762 0.001160
13.21805 12.73892 2.99708 0.004188 0.002652 -0.002632
11.88467 12.71553 2.56519 0.003699 -0.001354 0.000619
11.56832 12.29323 1.29065 0.007596 0.000559 -0.002792
12.56090 12.25614 5.28834 0.000559 -0.001454 0.002072
12.61376 12.96852 6.56939 0.002226 0.000415 -0.002459
0.20145 0.48017 6.50800 0.003098 0.000465 -0.008987
0.68612 0.53411 5.08421 0.007135 0.002524 -0.002912
0.62385 1.16446 7.64436 -0.000466 0.000019 0.002245
13.32302 0.96200 8.79206 0.004635 -0.006232 0.002821
12.15448 0.20578 8.76231 -0.001729 -0.004365 -0.006122
11.78700 12.82959 7.67218 -0.001904 -0.000524 -0.002592
11.45413 0.31551 10.05266 0.002700 -0.002391 -0.000478
0.05027 1.48652 10.20814 -0.000880 0.006789 -0.001663
11.92302 1.46414 12.21789 0.003471 -0.001772 -0.002086
10.57414 1.47356 12.61787 -0.008591 -0.001004 -0.000427
10.21150 1.91600 0.41782 -0.001755 -0.001173 -0.001309
11.18515 2.38130 1.30281 0.002826 0.001407 0.005462
12.52948 2.34833 0.92753 0.005399 -0.000003 -0.001070
12.89974 1.88053 13.14145 0.008989 0.001547 -0.001352
9.79176 3.36836 3.06177 0.001222 -0.000351 -0.000481
8.84204 4.00638 2.25683 -0.005972 0.000422 0.003026
7.77052 4.68201 2.84564 -0.004174 0.000843 -0.000969
7.63883 4.72373 4.23151 0.009704 -0.005383 -0.004379
8.58560 4.07066 5.03352 0.001678 0.000889 0.007873
9.65188 3.39202 4.45728 -0.006437 0.003933 -0.000776
5.40186 5.34313 5.39257 -0.003100 -0.000266 -0.000874
5.12637 6.48093 6.34241 -0.002676 0.000489 -0.002961
6.23643 7.33406 6.33728 -0.004929 0.005247 0.003820
7.17886 6.85066 5.30716 -0.001319 0.000972 -0.001833
6.38620 8.40725 7.21165 -0.001828 0.004418 -0.000552
5.31859 8.60813 8.07397 -0.000288 -0.003018 -0.001539
4.16350 7.82462 8.03021 -0.003641 -0.001230 -0.004438
4.03437 6.72899 7.17406 -0.000550 -0.001168 -0.001461
3.16460 8.44158 8.94762 0.000172 0.001727 -0.000475
5.12250 9.70241 9.05331 -0.000450 -0.000230 -0.000216
3.06262 10.72719 10.02592 -0.012420 -0.001565 0.001199
1.70039 10.88112 9.74777 -0.006546 0.000409 -0.000029
1.02899 12.04735 10.10162 -0.002907 -0.001911 -0.005739
1.73193 13.12451 10.64697 0.011243 -0.004978 0.001767
3.06094 12.93087 11.03611 0.004171 -0.008905 -0.002686
3.71947 11.73491 10.75301 0.005644 -0.006977 0.000303
1.50102 3.63533 10.05507 -0.004631 -0.000484 -0.003248
0.10085 3.05936 10.21512 -0.000999 0.004696 0.006500
12.57339 3.57843 9.22868 0.003053 -0.001311 0.002731
12.96978 4.27681 8.14001 0.010434 -0.007049 0.007184
0.90701 4.50212 7.85798 -0.002775 -0.000850 -0.001258
1.86568 4.16773 8.75159 -0.002426 -0.001637 -0.000282
11.07735 5.82713 7.92430 -0.006655 0.000788 0.007319
10.87214 6.95225 7.00977 -0.008825 0.011915 0.003280
11.51642 6.66655 5.79720 -0.006510 0.003393 -0.004899
12.30256 5.42216 5.98437 -0.001784 -0.001249 -0.004490
11.39180 7.49209 4.68278 -0.004132 -0.002072 0.003383
10.63391 8.63812 4.89965 -0.003000 -0.003614 -0.000499
10.11264 8.97044 6.15205 -0.005086 0.002290 0.004033
10.19064 8.13490 7.25347 -0.008745 0.000785 -0.003201
9.33472 10.21718 6.02855 0.000165 0.005778 0.009762
10.10017 9.62161 3.92206 0.000637 0.000097 0.005676
8.61349 11.64770 4.14692 -0.001104 0.005004 0.008410
7.81737 11.53233 3.00376 -0.003739 0.001444 0.000433
7.02172 12.60178 2.59334 -0.005673 -0.006374 -0.011707
7.02417 0.38559 3.33888 0.002655 0.011242 0.009470
7.86233 0.51359 4.45137 0.004678 0.002039 0.006627
8.65844 12.85850 4.85002 0.004379 0.000904 0.008324
5.57627 1.73701 1.94049 -0.004942 0.004790 -0.003223
4.38572 2.46126 2.04377 -0.001777 0.002689 -0.003428
3.74241 2.86522 0.87699 -0.004147 0.001953 0.001618
4.26714 2.53986 13.09350 -0.000583 0.002890 0.000222
5.45422 1.81224 13.01517 -0.007648 -0.000278 -0.007414
6.12918 1.41810 0.69842 -0.005561 0.001481 0.003925
12.05398 6.84636 10.95635 -0.004642 -0.003102 0.001974
3.40303 8.44016 1.82997 -0.002410 0.001271 0.006879
6.19478 2.14133 8.82786 0.001243 -0.001440 0.005823
8.39750 7.41903 12.37876 -0.004772 0.002992 0.004034
13.39651 12.95114 4.39566 0.003347 -0.002305 -0.003111
12.28116 1.04924 10.90214 0.002152 0.001388 0.000779
6.71162 5.59972 4.88475 -0.001556 -0.006857 -0.009041
3.76717 9.60516 9.49142 -0.001556 -0.002995 -0.001791
12.04611 4.99223 7.33048 -0.005640 0.002367 -0.008194
9.31010 10.53148 4.66653 -0.002675 0.001863 0.002276
3.77746 11.02856 6.71977 -0.001865 0.015748 0.017550
12.15684 4.83622 12.12612 0.000062 -0.001016 -0.001532
12.53676 8.93997 10.06615 0.001860 -0.002405 0.002213
3.09111 6.19533 2.44339 -0.002702 -0.007985 -0.005295
3.33093 10.44068 0.60050 0.001197 0.001089 -0.011335
12.27263 11.43026 12.63362 0.006046 0.000010 0.000638
7.74805 1.02816 10.19499 0.001751 -0.005714 0.010305
4.80808 3.81960 7.97200 0.005600 0.001343 -0.000975
9.75434 5.72004 13.29559 -0.003251 0.000565 0.001537
6.48569 8.40094 11.41416 0.001259 0.008218 -0.000368
10.94102 2.75698 2.61531 -0.003733 0.000479 0.003394
11.94942 11.22442 5.04508 -0.003012 -0.003196 -0.001406
1.51872 1.26807 4.58404 0.001689 -0.006033 0.005720
10.33837 13.26621 10.29489 -0.009731 -0.003627 -0.000477
2.26548 3.71674 11.02307 0.002162 -0.000024 -0.004482
1.23082 1.00735 10.85207 0.002140 0.009776 0.002654
4.70442 4.39323 5.10371 -0.008359 -0.005123 -0.004930
8.17442 7.41077 4.86918 -0.001810 0.004050 -0.000455
2.02681 8.03895 9.16123 0.002000 -0.005113 -0.000504
5.93306 10.54506 9.39107 0.004277 0.001978 0.001973
6.19652 1.45641 3.14405 0.005189 -0.000743 0.015530
10.52421 5.62134 9.00334 0.002384 0.004763 0.002817
13.05318 4.85911 5.20713 0.003476 -0.007054 -0.004653
8.77844 10.83350 6.93460 0.003400 -0.002671 -0.008443
10.24220 9.64074 2.71443 -0.002674 0.008045 -0.005743
1.35289 9.86735 11.91667 0.000502 0.000104 -0.004271
1.03202 5.22592 0.47385 -0.005227 -0.007587 0.004390
5.23123 10.31084 2.41592 0.009678 -0.001553 -0.010109
5.38423 11.56417 4.55399 0.009348 0.009257 -0.001083
2.20314 9.15355 6.17901 -0.010750 0.003264 0.014730
2.06126 7.89032 4.04183 -0.005775 -0.005322 0.004915
6.49080 11.49136 6.69621 0.000311 0.003591 0.001811
7.51979 0.07565 7.70198 0.009201 0.007842 0.004895
3.61582 1.72322 8.50273 0.002255 0.004668 0.003382
2.58085 13.08105 7.50441 -0.001340 0.000039 0.002152
5.37747 6.18265 9.69264 0.001073 -0.002371 -0.004110
8.93127 3.27782 11.87022 -0.004671 0.000302 0.007479
10.28454 7.67159 0.79111 -0.000796 -0.006968 0.002951
12.04317 9.39279 0.84419 -0.002119 0.003505 0.004442
10.16826 11.43516 11.02284 0.004562 -0.002239 0.002686
8.41787 9.70158 10.93313 -0.001455 -0.001040 -0.011640
1.26249 11.79343 0.10386 0.001152 0.000498 0.002832
1.82067 12.47183 2.42837 0.009297 0.003685 0.000898
11.08543 13.00384 3.24726 0.001593 0.004739 0.002354
10.52930 12.22424 0.97166 0.008048 0.000885 -0.000698
1.49118 1.82149 7.61537 0.011139 0.002598 0.000694
10.92096 12.16571 7.70189 0.001084 0.006444 -0.002322
9.80709 1.09969 11.94213 0.001077 0.001687 -0.000656
9.16428 1.87482 0.71560 0.002392 -0.003448 0.001088
13.28898 2.66442 1.64429 0.000546 -0.000022 0.003042
0.48648 1.84038 12.88530 0.001898 0.001753 0.001190
8.97533 4.04434 1.17930 -0.000385 -0.002663 -0.000662
7.05113 5.21273 2.22024 -0.000267 0.000037 -0.002175
8.49262 4.11864 6.12092 -0.002427 0.005418 0.001021
10.40370 2.89224 5.07047 -0.008036 0.005692 -0.004135
7.26029 9.05801 7.22342 0.000092 -0.000231 -0.001137
3.13840 6.11290 7.15145 -0.002140 0.000704 0.000653
1.12805 10.08160 9.28523 -0.002605 -0.007132 -0.000947
13.43079 12.07098 9.93906 -0.003107 0.000886 -0.002971
3.58800 0.33145 11.55048 -0.002376 -0.003055 0.005504
4.75858 11.61666 11.04690 0.005183 -0.010254 0.001868
13.24471 3.35657 11.22711 0.001321 0.001512 -0.012218
11.51794 3.40912 9.43633 -0.001645 0.007166 -0.004740
1.17683 4.97344 6.91265 -0.000834 -0.002899 -0.006330
2.91738 4.38616 8.57043 -0.004029 -0.008272 -0.004849
11.82495 7.24186 3.71387 -0.004066 0.002681 -0.004194
9.74085 8.37932 8.21633 0.000761 -0.000225 -0.007251
7.79469 10.59324 2.45193 0.002912 -0.007405 -0.002128
6.36658 12.48560 1.73171 -0.006653 -0.001407 -0.006771
7.84625 1.45032 5.00454 0.000371 -0.005966 -0.001443
9.28946 12.95478 5.73102 0.005555 -0.004517 0.007191
3.99764 2.71173 3.03195 0.003308 0.004546 0.005001
2.82199 3.44627 0.95188 0.000515 0.001381 0.002383
5.87182 1.53098 12.04863 0.003065 -0.002919 -0.010270
7.06794 0.87147 0.62347 0.005065 -0.004487 -0.002555
11.27237 6.59393 10.34352 -0.008153 -0.004639 -0.002767
3.74642 2.85914 12.19309 -0.003431 -0.002673 -0.002000
-----------------------------------------------------------------------------------
total drift: -0.017267 -0.053660 0.043569
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4213442716 eV
energy without entropy= -1428.4693020700 energy(sigma->0) = -1428.43733020
d Force = 0.3243849E-03[ 0.216E-03, 0.433E-03] d Energy = 0.3204250E-03 0.396E-05
d Force = 0.1202817E+01[ 0.120E+01, 0.120E+01] d Ewald = 0.1202817E+01-0.690E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000320 1 .order -0.000324 -0.000433 -0.000216
(g-gl).g = 0.121E-02 g.g = 0.163E-02 gl.gl = 0.243E-02
g(Force) = 0.163E-02 g(Stress)= 0.000E+00 ortho = 0.164E-03
gamma = 0.49678
trial = 0.25319
opt step = 0.50614 (harmonic = 0.50614) maximal distance =0.00129611
next E = -1428.421456 (d E = -0.00043)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3640848E-04 (-0.3934589E-02)
number of electron 692.0000013 magnetization
augmentation part 29.5198256 magnetization
free energy = -0.142842138689E+04 energy without entropy= -0.142846930090E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.6108902E-04 (-0.8236351E-04)
number of electron 692.0000013 magnetization
augmentation part 29.5199561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9838
0.9838
free energy = -0.142842144798E+04 energy without entropy= -0.142846937954E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 740
total energy-change (2. order) : 0.5906717E-05 (-0.2444937E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5199561 magnetization
free energy = -0.142842144207E+04 energy without entropy= -0.142846936220E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1049 2 -55.1908 3 -55.2105 4 -57.1280 5 -55.0487
6 -55.2559 7 -55.2714 8 -55.1569 9 -57.1950 10 -57.2181
11 -55.3091 12 -54.3908 13 -54.2733 14 -55.8250 15 -54.3282
16 -54.4429 17 -55.6373 18 -54.2187 19 -54.3144 20 -55.3590
21 -54.3721 22 -54.2077 23 -57.3759 24 -55.4888 25 -55.4861
26 -57.4232 27 -55.3887 28 -55.4945 29 -55.4609 30 -55.3086
31 -57.3545 32 -57.4032 33 -55.2727 34 -54.0755 35 -54.0289
36 -55.3895 37 -53.8402 38 -54.1020 39 -55.5327 40 -54.0999
41 -54.2672 42 -55.2156 43 -54.2280 44 -54.0857 45 -57.2669
46 -55.2929 47 -55.3729 48 -57.2595 49 -55.2394 50 -55.4474
51 -55.2130 52 -55.1606 53 -56.9025 54 -57.4591 55 -55.3319
56 -54.1622 57 -54.2521 58 -55.6564 59 -54.1347 60 -54.2299
61 -55.9377 62 -54.3410 63 -54.5197 64 -55.3632 65 -54.6285
66 -54.4726 67 -57.1752 68 -55.3484 69 -55.3519 70 -57.2428
71 -55.1926 72 -55.2958 73 -55.3419 74 -55.2733 75 -57.2848
76 -57.1306 77 -55.2670 78 -54.1299 79 -54.1840 80 -55.7103
81 -54.0941 82 -54.1484 83 -56.4143 84 -54.9829 85 -54.9766
86 -55.9976 87 -55.1467 88 -54.5859 89 -57.8273 90 -55.5566
91 -55.5640 92 -57.6756 93 -55.3722 94 -55.3991 95 -55.3798
96 -55.3604 97 -57.3061 98 -57.2506 99 -55.4024 100 -54.4983
101 -54.3832 102 -55.8144 103 -54.2658 104 -54.4764 105 -55.4135
106 -53.7404 107 -53.8055 108 -53.6046 109 -53.9345 110 -54.0015
111 -70.2315 112 -70.5698 113 -70.8602 114 -70.8238 115 -70.6495
116 -70.5308 117 -70.5553 118 -70.6521 119 -71.1433 120 -70.7558
121 -77.2293 122 -75.8003 123 -75.7724 124 -75.8996 125 -75.9580
126 -76.8206 127 -76.0516 128 -76.1460 129 -76.0992 130 -76.1090
131 -77.2629 132 -76.0473 133 -75.8952 134 -75.4873 135 -75.7212
136 -77.1678 137 -75.8053 138 -75.9830 139 -75.9738 140 -75.8412
141 -77.0844 142 -76.6561 143 -76.3998 144 -76.0237 145 -75.9427
146 -37.9101 147 -38.0673 148 -37.5776 149 -37.5919 150 -37.7144
151 -37.7242 152 -37.4499 153 -37.4643 154 -37.7139 155 -37.6149
156 -38.3705 157 -38.1744 158 -37.2388 159 -37.3716 160 -36.9229
161 -37.2432 162 -37.2954 163 -37.3820 164 -37.5362 165 -37.3966
166 -38.2496 167 -38.0751 168 -37.2032 169 -37.6811 170 -37.3716
171 -37.3976 172 -37.5794 173 -37.6846 174 -37.9955 175 -37.8299
176 -38.1375 177 -38.2306 178 -37.2360 179 -37.6380 180 -37.3343
181 -37.1618 182 -37.8303 183 -38.0668 184 -38.1511 185 -37.7093
186 -38.2926 187 -38.3276 188 -37.6625 189 -37.7001 190 -37.5566
191 -37.7721 192 -36.8322 193 -37.0024 194 -37.2947 195 -37.5351
196 -39.8156 197 -36.7731
E-fermi : -0.3416 XC(G=0): -7.3933 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9483 2.00000
2 -22.6670 2.00000
3 -22.6387 2.00000
4 -22.5889 2.00000
5 -22.5830 2.00000
6 -22.5309 2.00000
7 -22.5205 2.00000
8 -22.4929 2.00000
9 -22.4193 2.00000
10 -22.3988 2.00000
11 -22.3598 2.00000
12 -22.3558 2.00000
13 -22.3111 2.00000
14 -22.2466 2.00000
15 -22.1825 2.00000
16 -22.0577 2.00000
17 -22.0385 2.00000
18 -21.9348 2.00000
19 -21.8835 2.00000
20 -21.8518 2.00000
21 -21.8393 2.00000
22 -21.8164 2.00000
23 -21.7581 2.00000
24 -21.6970 2.00000
25 -21.4571 2.00000
26 -20.2429 2.00000
27 -19.9089 2.00000
28 -19.8473 2.00000
29 -19.8351 2.00000
30 -19.7355 2.00000
31 -19.6979 2.00000
32 -19.6886 2.00000
33 -19.6617 2.00000
34 -19.6167 2.00000
35 -19.3405 2.00000
36 -18.1262 2.00000
37 -18.0601 2.00000
38 -17.9320 2.00000
39 -17.8956 2.00000
40 -17.7073 2.00000
41 -17.2449 2.00000
42 -17.0919 2.00000
43 -17.0748 2.00000
44 -16.9334 2.00000
45 -16.8597 2.00000
46 -16.8031 2.00000
47 -16.7271 2.00000
48 -16.6479 2.00000
49 -16.5494 2.00000
50 -16.3564 2.00000
51 -15.9808 2.00000
52 -15.9107 2.00000
53 -15.8194 2.00000
54 -15.7096 2.00000
55 -15.5776 2.00000
56 -15.3225 2.00000
57 -15.2357 2.00000
58 -15.2095 2.00000
59 -15.0339 2.00000
60 -14.9643 2.00000
61 -14.9486 2.00000
62 -14.7391 2.00000
63 -14.7071 2.00000
64 -14.6783 2.00000
65 -14.3809 2.00000
66 -14.2920 2.00000
67 -14.2512 2.00000
68 -14.1808 2.00000
69 -14.1524 2.00000
70 -14.1317 2.00000
71 -14.0421 2.00000
72 -13.9881 2.00000
73 -13.9428 2.00000
74 -13.9326 2.00000
75 -13.8825 2.00000
76 -13.8225 2.00000
77 -13.6659 2.00000
78 -13.5963 2.00000
79 -13.4462 2.00000
80 -13.3349 2.00000
81 -12.9984 2.00000
82 -12.8741 2.00000
83 -12.8458 2.00000
84 -12.7430 2.00000
85 -12.6144 2.00000
86 -12.5250 2.00000
87 -12.5131 2.00000
88 -12.4575 2.00000
89 -12.4014 2.00000
90 -12.2413 2.00000
91 -12.1297 2.00000
92 -11.9604 2.00000
93 -11.9237 2.00000
94 -11.6996 2.00000
95 -11.6674 2.00000
96 -11.5743 2.00000
97 -11.4189 2.00000
98 -11.4051 2.00000
99 -11.2762 2.00000
100 -11.1664 2.00000
101 -11.1295 2.00000
102 -11.0255 2.00000
103 -10.9986 2.00000
104 -10.9550 2.00000
105 -10.9323 2.00000
106 -10.8553 2.00000
107 -10.7928 2.00000
108 -10.6443 2.00000
109 -10.6088 2.00000
110 -10.5242 2.00000
111 -10.5006 2.00000
112 -10.4824 2.00000
113 -10.3745 2.00000
114 -10.3322 2.00000
115 -10.2906 2.00000
116 -10.2288 2.00000
117 -10.2215 2.00000
118 -10.1573 2.00000
119 -10.1368 2.00000
120 -10.0579 2.00000
121 -10.0092 2.00000
122 -9.9610 2.00000
123 -9.8748 2.00000
124 -9.7525 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3848.83390 -32.71181 -2969.58694 -192.18624 2249.62658 1107.96169
Hartree 5955.63349 9581.51024 6512.87744 -322.51541 1147.40501 199.68928
E(xc) -2772.96216 -2775.10479 -2772.55706 1.04215 5.77513 4.87009
Local -10744.28087-18283.37232-12238.10896 542.77076 -3325.86817 -1228.16525
n-local -1260.41397 -1259.15571 -1258.57665 -8.14071 -0.11187 -5.11744
augment 137.01005 139.30561 140.77923 -0.40118 2.29139 0.23234
Kinetic 11611.03448 11711.69655 11664.06338 -19.32941 -80.24032 -75.16647
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9953417 -13.0146858 -16.2920263 1.2399608 -1.1222563 4.3042513
in kB -11.8542291 -8.5732779 -10.7321892 0.8168102 -0.7392737 2.8353771
external PRESSURE = -10.3865654 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.482E+02 0.325E+02 -.600E+01 -.529E+02 -.361E+02 0.622E+01 0.470E+01 0.359E+01 -.220E+00 0.503E-05 -.233E-03 0.129E-03
0.658E+02 0.180E+02 0.124E+02 -.699E+02 -.202E+02 -.161E+02 0.417E+01 0.218E+01 0.375E+01 0.108E-04 0.497E-04 -.180E-03
0.654E+02 0.128E+02 -.860E+01 -.710E+02 -.130E+02 0.102E+02 0.557E+01 0.248E+00 -.157E+01 -.436E-03 0.124E-03 -.212E-03
-.622E+02 -.321E+02 -.495E+02 0.662E+02 0.337E+02 0.533E+02 -.403E+01 -.166E+01 -.384E+01 0.976E-04 0.317E-04 -.204E-04
-.709E+02 -.838E+01 -.316E+02 0.767E+02 0.813E+01 0.303E+02 -.576E+01 0.250E+00 0.135E+01 0.335E-04 0.665E-04 -.593E-04
0.114E+02 -.698E+01 0.421E+02 -.106E+02 0.728E+01 -.480E+02 -.776E+00 -.308E+00 0.589E+01 -.332E-04 0.509E-04 -.482E-04
0.483E+02 -.339E+02 0.470E+02 -.521E+02 0.367E+02 -.504E+02 0.385E+01 -.281E+01 0.332E+01 -.554E-04 0.458E-03 0.283E-03
-.159E+01 0.144E+02 -.596E+02 0.110E+01 -.141E+02 0.653E+02 0.484E+00 -.232E+00 -.569E+01 0.182E-03 -.110E-03 0.155E-03
-.373E+02 0.287E+02 -.383E+02 0.413E+02 -.313E+02 0.415E+02 -.399E+01 0.264E+01 -.320E+01 -.164E-03 -.210E-03 0.224E-03
-.407E+02 -.250E+02 -.989E+01 0.454E+02 0.286E+02 0.100E+02 -.473E+01 -.360E+01 -.112E+00 0.364E-03 0.154E-03 -.186E-03
0.556E+02 0.316E+02 0.189E+02 -.604E+02 -.350E+02 -.190E+02 0.487E+01 0.338E+01 0.131E+00 0.383E-04 -.132E-03 0.225E-03
0.412E+02 0.308E+02 0.393E+02 -.445E+02 -.353E+02 -.418E+02 0.322E+01 0.444E+01 0.247E+01 0.846E-04 0.207E-03 -.352E-03
0.478E+02 0.296E+02 0.118E+02 -.537E+02 -.296E+02 -.127E+02 0.589E+01 0.343E-01 0.844E+00 0.122E-05 0.289E-03 -.360E-04
-.455E+02 -.329E+02 -.472E+02 0.483E+02 0.372E+02 0.500E+02 -.281E+01 -.428E+01 -.278E+01 0.697E-04 0.412E-03 -.433E-03
-.680E+02 -.694E+01 -.522E+02 0.737E+02 0.627E+01 0.538E+02 -.576E+01 0.662E+00 -.156E+01 0.282E-03 0.906E-03 -.375E-03
0.575E+01 -.260E+02 -.577E+02 -.743E+01 0.277E+02 0.628E+02 0.168E+01 -.164E+01 -.519E+01 -.147E-03 -.109E-03 -.939E-04
0.733E+02 0.114E+02 -.317E+00 -.791E+02 -.122E+02 0.147E+01 0.573E+01 0.815E+00 -.115E+01 -.796E-04 -.798E-04 -.316E-03
-.335E+02 -.269E+02 0.655E+02 0.350E+02 0.293E+02 -.707E+02 -.151E+01 -.245E+01 0.517E+01 0.894E-04 0.392E-03 0.283E-03
-.411E+02 -.183E+02 0.140E+02 0.469E+02 0.194E+02 -.150E+02 -.576E+01 -.113E+01 0.993E+00 0.625E-03 -.603E-04 0.219E-03
-.407E+02 0.214E+02 0.633E+02 0.430E+02 -.228E+02 -.685E+02 -.233E+01 0.136E+01 0.525E+01 0.397E-04 0.310E-03 0.269E-04
0.242E+02 -.179E+02 -.570E+02 -.267E+02 0.192E+02 0.622E+02 0.240E+01 -.137E+01 -.522E+01 -.241E-03 0.173E-03 0.190E-04
0.228E+02 0.497E+02 0.548E+02 -.228E+02 -.548E+02 -.578E+02 0.609E-01 0.504E+01 0.300E+01 -.287E-04 0.173E-04 0.989E-05
0.379E+02 0.218E+02 0.612E+02 -.414E+02 -.224E+02 -.658E+02 0.353E+01 0.637E+00 0.464E+01 0.310E-03 -.339E-03 0.807E-04
0.146E+00 -.454E+02 -.373E+02 -.264E+00 0.505E+02 0.402E+02 0.119E+00 -.507E+01 -.295E+01 -.169E-03 0.144E-03 -.193E-04
-.278E+02 -.338E+02 -.467E+02 0.312E+02 0.343E+02 0.515E+02 -.334E+01 -.506E+00 -.477E+01 -.173E-03 -.418E-03 0.644E-05
0.380E+02 -.156E+02 -.443E+02 -.401E+02 0.170E+02 0.496E+02 0.209E+01 -.138E+01 -.534E+01 0.197E-03 -.847E-03 0.613E-04
0.438E+02 -.288E+02 -.178E+02 -.486E+02 0.319E+02 0.183E+02 0.484E+01 -.309E+01 -.420E+00 0.173E-04 -.171E-03 0.293E-03
-.145E+02 0.262E+02 0.247E+02 0.167E+02 -.277E+02 -.298E+02 -.221E+01 0.153E+01 0.507E+01 0.366E-03 -.760E-04 0.300E-03
-.400E+02 0.358E+02 0.207E+02 0.449E+02 -.387E+02 -.212E+02 -.496E+01 0.291E+01 0.459E+00 -.145E-03 -.157E-03 0.161E-03
0.565E+02 0.232E+01 0.321E+02 -.621E+02 -.417E+01 -.365E+02 0.557E+01 0.184E+01 0.434E+01 -.679E-04 0.602E-04 -.444E-03
0.899E+01 -.176E+02 0.176E+02 -.119E+02 0.194E+02 -.225E+02 0.292E+01 -.180E+01 0.486E+01 0.395E-03 -.829E-04 -.855E-04
-----------------------------------------------------------------------------------------------
0.834E+01 0.572E+01 0.608E+02 -.145E-11 -.156E-12 0.242E-12 -.837E+01 -.579E+01 -.607E+02 0.755E-02 0.142E-01 -.556E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58853 5.95412 11.87636 -0.009454 -0.000523 -0.006142
0.28857 6.64715 12.47043 -0.008026 -0.002889 -0.005090
0.38132 7.91974 11.88915 0.005840 0.003329 0.000497
12.77374 8.03730 10.85693 -0.008543 -0.006898 -0.005495
1.30931 8.85923 12.32301 -0.001634 0.012580 -0.008786
2.12375 8.44065 13.36801 0.006253 -0.004674 0.009260
2.04555 7.15779 0.45827 -0.001269 0.000136 0.003778
1.13036 6.21031 0.01651 0.008835 -0.007236 0.016759
2.89689 7.12393 1.67447 -0.006675 0.007722 -0.012391
3.02200 9.26774 0.73783 -0.004530 -0.016103 -0.002564
3.65848 9.01526 3.10525 -0.006970 -0.002257 0.004367
4.59280 10.03792 3.25308 0.003301 -0.003171 -0.013338
4.67452 10.74540 4.45315 -0.000790 -0.004928 -0.009622
3.81623 10.40781 5.49729 0.000990 -0.003305 -0.010187
2.88430 9.37237 5.35667 -0.010511 -0.008025 -0.000745
2.80476 8.67692 4.16463 0.003272 0.001437 -0.010519
4.46221 12.20007 7.01868 -0.000974 0.004016 0.002772
5.85046 12.29852 7.04454 0.001369 0.010405 0.007637
6.43602 0.02317 7.61645 0.012437 -0.012529 -0.004030
5.62980 1.03240 8.14370 -0.001517 -0.000443 0.004178
4.23698 0.94033 8.07415 -0.014771 0.004346 0.003933
3.65838 13.22305 7.50762 -0.000227 -0.001429 0.004755
7.17903 2.04773 9.84705 -0.002768 0.002100 0.001138
7.29919 3.41604 10.42037 -0.002879 -0.013757 -0.001888
6.34360 4.23250 9.80792 -0.007995 0.025846 0.002919
5.66267 3.44109 8.76202 0.006930 -0.011003 0.005627
6.13553 5.56109 10.16585 0.005521 -0.018622 -0.007965
7.00340 6.03837 11.13883 0.005214 0.015576 0.005209
7.98050 5.23036 11.72558 0.010513 -0.016423 -0.002149
8.15354 3.88740 11.41046 -0.009164 0.022613 0.005130
8.83372 6.08195 12.58031 0.014974 -0.002993 0.011269
7.19645 7.43010 11.62567 -0.005932 0.012222 -0.005388
9.26389 8.53505 12.56211 0.006827 -0.005094 0.004163
10.26850 8.47438 0.06265 0.011062 0.010876 -0.001090
11.26676 9.43850 0.08223 0.003158 0.001036 0.006708
11.24183 10.48793 12.63855 -0.004806 0.001307 -0.006947
10.20771 10.59172 11.70886 0.002447 -0.008617 0.005760
9.22010 9.61322 11.66465 0.007992 0.019528 -0.015090
12.59640 11.92257 0.42107 0.008945 -0.003865 -0.009321
0.46441 12.05058 0.79958 -0.003442 0.002509 0.007921
0.77993 12.44208 2.10640 0.005827 -0.000531 0.001081
13.21834 12.73902 2.99716 0.005320 -0.000992 -0.009552
11.88496 12.71554 2.56512 0.005381 -0.000264 0.000949
11.56876 12.29328 1.29047 0.004525 0.002953 0.003254
12.56109 12.25620 5.28838 -0.005385 -0.011051 -0.003077
12.61390 12.96863 6.56931 0.003362 0.000444 -0.001712
0.20170 0.48012 6.50801 0.004359 0.001964 -0.010158
0.68645 0.53404 5.08412 0.001895 -0.000845 0.005273
0.62413 1.16440 7.64440 -0.002071 -0.001699 0.000640
13.32327 0.96200 8.79204 -0.001555 -0.007106 0.007973
12.15454 0.20588 8.76240 0.003407 -0.005462 -0.016974
11.78710 12.82979 7.67200 -0.005697 0.000221 0.005702
11.45420 0.31564 10.05255 -0.004313 -0.002903 0.005698
0.05034 1.48662 10.20823 0.002756 0.003516 -0.006629
11.92298 1.46409 12.21787 0.003188 0.000957 0.001671
10.57400 1.47354 12.61801 -0.002682 -0.002225 -0.004568
10.21154 1.91597 0.41802 -0.001027 -0.004587 -0.009983
11.18521 2.38121 1.30273 0.004302 0.005389 0.014910
12.52951 2.34831 0.92757 0.006284 -0.001723 -0.005366
12.89976 1.88054 13.14146 0.007527 0.000782 -0.001915
9.79162 3.36848 3.06180 0.011508 -0.006278 -0.003296
8.84199 4.00636 2.25677 -0.005213 -0.000514 0.002762
7.77044 4.68190 2.84544 -0.004049 0.002452 0.005028
7.63890 4.72380 4.23138 0.004990 -0.009018 -0.007108
8.58555 4.07071 5.03347 0.000266 0.003935 0.005719
9.65183 3.39216 4.45727 -0.007641 0.004286 -0.004043
5.40180 5.34306 5.39226 -0.013672 -0.004249 0.002594
5.12602 6.48095 6.34238 0.008345 -0.005568 -0.013674
6.23616 7.33392 6.33715 -0.001824 0.014145 0.009067
7.17877 6.85072 5.30702 -0.012602 -0.007837 0.000301
6.38599 8.40732 7.21168 0.001427 -0.008793 -0.013742
5.31851 8.60797 8.07376 -0.005832 0.004388 0.008361
4.16339 7.82454 8.03000 -0.008381 -0.003318 -0.002717
4.03409 6.72881 7.17385 0.003861 0.009874 0.005296
3.16455 8.44144 8.94765 0.001478 0.003676 -0.000093
5.12264 9.70235 9.05330 -0.010337 -0.004507 -0.000422
3.06238 10.72716 10.02606 -0.009605 -0.016341 -0.006674
1.70021 10.88089 9.74774 -0.002860 0.003075 0.001892
1.02914 12.04723 10.10155 -0.014534 -0.001271 -0.006674
1.73203 13.12429 10.64703 0.014360 -0.000046 0.003107
3.06111 12.93046 11.03629 -0.006308 -0.005795 -0.004915
3.71938 11.73446 10.75306 0.011768 0.000258 0.006390
1.50103 3.63523 10.05500 0.000202 0.005276 -0.009459
0.10095 3.05941 10.21498 -0.001788 0.002006 0.012477
12.57343 3.57843 9.22875 0.002280 0.001619 -0.001446
12.96994 4.27676 8.14004 0.001438 -0.005916 0.002731
0.90693 4.50195 7.85777 -0.000165 -0.000113 -0.002791
1.86560 4.16768 8.75122 0.004643 -0.006422 0.009892
11.07718 5.82727 7.92435 0.003134 -0.006692 -0.000349
10.87206 6.95213 7.00948 -0.019330 0.020050 0.015123
11.51613 6.66652 5.79702 -0.000252 -0.004309 -0.007711
12.30231 5.42211 5.98424 0.008694 -0.009822 -0.010207
11.39168 7.49189 4.68259 -0.012732 0.008583 0.008658
10.63367 8.63806 4.89972 0.003404 -0.008072 -0.012304
10.11258 8.97032 6.15191 -0.012216 0.008953 0.015308
10.19041 8.13487 7.25343 0.000711 -0.007484 -0.013960
9.33465 10.21734 6.02876 0.008771 -0.005253 -0.003855
10.10012 9.62172 3.92207 -0.001240 0.001009 0.008902
8.61340 11.64782 4.14716 -0.003339 0.001129 0.000329
7.81734 11.53242 3.00390 -0.004915 0.005267 0.001315
7.02168 12.60200 2.59348 -0.005222 -0.011026 -0.012318
7.02409 0.38582 3.33896 0.006348 0.012067 0.014746
7.86240 0.51377 4.45161 -0.003317 -0.002282 -0.006173
8.65835 12.85860 4.85007 0.009880 0.003213 0.016771
5.57616 1.73732 1.94057 -0.004346 0.004332 -0.009354
4.38563 2.46158 2.04363 -0.004696 0.004719 -0.000068
3.74214 2.86546 0.87681 0.003255 -0.002021 0.005982
4.26689 2.53996 13.09342 0.000209 0.001240 -0.002269
5.45398 1.81227 13.01506 -0.006600 0.000206 -0.004784
6.12902 1.41827 0.69842 -0.004723 0.001079 0.001338
12.05381 6.84623 10.95653 -0.005424 -0.003586 0.000363
3.40290 8.43992 1.82977 0.008009 0.011360 0.022332
6.19495 2.14120 8.82792 0.001718 0.005095 0.009355
8.39764 7.41943 12.37868 -0.008167 -0.004424 0.002488
13.39677 12.95109 4.39565 0.003339 -0.001850 -0.001869
12.28139 1.04935 10.90215 -0.007257 -0.002777 -0.000302
6.71123 5.59938 4.88453 0.012769 0.010459 -0.007378
3.76704 9.60506 9.49150 0.004634 -0.002847 -0.004122
12.04634 4.99220 7.33021 -0.018079 0.008210 0.005631
9.31005 10.53162 4.66658 -0.002143 0.001034 0.008652
3.77720 11.02853 6.71970 -0.000769 0.020305 0.023658
12.15655 4.83600 12.12613 0.000376 -0.002970 -0.000184
12.53675 8.93978 10.06606 0.003938 -0.005750 0.005837
3.09112 6.19514 2.44332 0.001774 -0.016629 0.006807
3.33112 10.44054 0.60013 0.005406 0.007508 -0.007708
12.27307 11.43035 12.63358 0.004180 -0.001339 -0.001401
7.74797 1.02813 10.19564 0.000651 -0.004941 0.009126
4.80849 3.81974 7.97194 0.000772 0.002477 -0.005278
9.75416 5.72020 13.29597 -0.015083 0.004155 -0.007776
6.48546 8.40127 11.41424 0.007657 -0.000400 0.001302
10.94116 2.75694 2.61529 -0.011629 0.004466 0.005856
11.94947 11.22440 5.04507 0.003083 0.006691 0.001301
1.51904 1.26797 4.58417 0.006634 -0.002121 0.001077
10.33822 13.26648 10.29474 0.000098 0.000136 -0.001797
2.26558 3.71690 11.02293 -0.000035 -0.000972 -0.006760
1.23091 1.00740 10.85206 0.006472 0.004214 0.003498
4.70417 4.39318 5.10349 -0.006656 -0.002717 -0.004067
8.17420 7.41095 4.86913 -0.001331 0.002002 -0.002160
2.02681 8.03875 9.16147 0.002286 -0.005576 -0.001464
5.93320 10.54492 9.39109 0.004885 0.002132 0.001631
6.19641 1.45665 3.14408 0.006480 -0.000981 0.017407
10.52415 5.62151 9.00343 0.003809 0.004759 -0.000884
13.05298 4.85883 5.20695 -0.003285 -0.000230 -0.000416
8.77856 10.83347 6.93479 -0.002088 0.003666 -0.000570
10.24215 9.64102 2.71447 -0.001753 0.007162 -0.007000
1.35297 9.86724 11.91656 -0.000345 -0.008289 -0.001321
1.03175 5.22574 0.47405 -0.005321 -0.003000 0.001427
5.23139 10.31061 2.41579 0.004138 -0.003037 -0.001517
5.38415 11.56407 4.55398 0.005649 0.005259 -0.000611
2.20282 9.15356 6.17891 -0.005175 0.005359 0.009031
2.06102 7.89014 4.04178 -0.002330 -0.001022 0.006431
6.49083 11.49143 6.69644 0.002014 0.001698 0.000271
7.51984 0.07573 7.70193 0.009543 0.008362 0.005632
3.61580 1.72340 8.50275 0.005716 0.001298 0.002099
2.58098 13.08108 7.50480 -0.003555 0.000505 0.001939
5.37770 6.18285 9.69265 -0.003490 0.002074 -0.006841
8.93087 3.27792 11.87066 0.001619 -0.005094 0.010958
10.28460 7.67191 0.79133 -0.001203 -0.008382 0.003853
12.04315 9.39308 0.84428 -0.001416 0.003868 0.004422
10.16860 11.43512 11.02264 0.003651 0.001435 -0.001120
8.41822 9.70151 10.93302 -0.003915 -0.001593 -0.013221
1.26281 11.79352 0.10397 0.005928 -0.001142 -0.001452
1.82105 12.47197 2.42837 0.010060 0.003323 0.001447
11.08575 13.00404 3.24719 0.001931 0.003786 0.001083
10.52972 12.22442 0.97156 0.008042 0.000453 -0.001572
1.49148 1.82135 7.61551 0.012199 0.003285 0.000275
10.92089 12.16598 7.70183 0.003883 0.008083 -0.003405
9.80701 1.09964 11.94223 0.000378 0.001689 -0.000278
9.16448 1.87455 0.71572 -0.002587 -0.002841 0.003631
13.28898 2.66427 1.64433 0.001619 0.000879 0.004323
0.48650 1.84032 12.88529 0.001395 0.001824 0.001253
8.97526 4.04417 1.17931 0.000184 -0.002499 -0.003399
7.05113 5.21259 2.22004 -0.002001 0.000682 -0.003167
8.49254 4.11883 6.12080 -0.002679 0.005050 0.003063
10.40350 2.89242 5.07040 -0.004198 0.003407 -0.001483
7.26005 9.05790 7.22345 0.003169 0.002343 -0.000916
3.13833 6.11289 7.15128 -0.009599 -0.004358 0.000570
1.12795 10.08135 9.28534 -0.004342 -0.008809 -0.002320
13.43080 12.07079 9.93896 0.001462 0.002114 -0.002096
3.58797 0.33099 11.55068 0.000643 -0.000843 0.007415
4.75850 11.61616 11.04709 0.003272 -0.011151 0.000672
13.24488 3.35644 11.22704 0.001148 0.002621 -0.011733
11.51794 3.40930 9.43649 -0.000564 0.007064 -0.004886
1.17671 4.97304 6.91240 -0.000958 -0.001609 -0.008439
2.91741 4.38605 8.57016 -0.006595 -0.008722 -0.005169
11.82475 7.24185 3.71379 -0.001823 0.001130 -0.008708
9.74090 8.37921 8.21619 -0.002388 0.001478 -0.001226
7.79466 10.59331 2.45204 0.002823 -0.006267 -0.001540
6.36648 12.48563 1.73183 -0.005262 -0.000281 -0.005013
7.84635 1.45037 5.00463 0.000690 -0.000385 0.002390
9.28952 12.95488 5.73110 0.003582 -0.004817 0.004537
3.99760 2.71228 3.03190 0.004170 0.003681 0.001914
2.82187 3.44647 0.95179 -0.003188 0.003619 0.002250
5.87157 1.53092 12.04845 0.002001 -0.002357 -0.007550
7.06789 0.87165 0.62333 0.002260 -0.003163 -0.001638
11.27215 6.59384 10.34355 -0.003961 -0.003441 0.000651
3.74610 2.85904 12.19298 -0.003184 -0.002513 -0.002033
-----------------------------------------------------------------------------------
total drift: -0.022236 -0.053331 0.044171
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4214420686 eV
energy without entropy= -1428.4693622041 energy(sigma->0) = -1428.43741545
d Force = 0.1050954E-03[-0.579E-05, 0.216E-03] d Energy = 0.9779706E-04 0.730E-05
d Force = 0.1201126E+01[ 0.120E+01, 0.120E+01] d Ewald = 0.1201126E+01 0.116E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1777212E-03 (-0.5206729E-02)
number of electron 692.0000013 magnetization
augmentation part 29.5189366 magnetization
free energy = -0.142842162570E+04 energy without entropy= -0.142846947582E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.8381536E-04 (-0.1115387E-03)
number of electron 692.0000013 magnetization
augmentation part 29.5191065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9685
0.9685
free energy = -0.142842170951E+04 energy without entropy= -0.142846953613E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) : 0.7767405E-05 (-0.3132713E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5191065 magnetization
free energy = -0.142842170174E+04 energy without entropy= -0.142846951082E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -55.2561 7 -55.2715 8 -55.1572 9 -57.1953 10 -57.2185
11 -55.3107 12 -54.3921 13 -54.2744 14 -55.8252 15 -54.3296
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21 -54.3722 22 -54.2075 23 -57.3762 24 -55.4885 25 -55.4857
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131 -77.2636 132 -76.0481 133 -75.8953 134 -75.4873 135 -75.7211
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186 -38.2911 187 -38.3272 188 -37.6603 189 -37.7003 190 -37.5572
191 -37.7735 192 -36.8312 193 -37.0026 194 -37.2933 195 -37.5328
196 -39.8139 197 -36.7728
E-fermi : -0.3411 XC(G=0): -7.3934 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011
0.011 0.015 0.005 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.449 -0.026 -0.316 -0.105 -0.003 -0.071
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3849.32334 -34.44641 -2969.11931 -192.20038 2249.68428 1108.06507
Hartree 5955.12764 9580.21466 6513.00094 -322.66166 1147.52188 199.78571
E(xc) -2772.94063 -2775.08547 -2772.53339 1.04316 5.77473 4.87016
Local -10743.28254-18280.41428-12238.70996 542.94032 -3326.06059 -1228.36135
n-local -1260.37716 -1259.11552 -1258.54710 -8.13782 -0.11176 -5.11588
augment 137.00938 139.30576 140.78171 -0.40081 2.29240 0.23189
Kinetic 11610.87913 11711.56805 11663.91091 -19.35154 -80.23464 -75.19031
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0899798 -13.1556779 -16.3986551 1.2312846 -1.1337045 4.2852931
in kB -11.9165708 -8.6661549 -10.8024297 0.8110949 -0.7468151 2.8228886
external PRESSURE = -10.4617185 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.473E+02 -.144E+02 -.762E+02 0.509E+02 0.155E+02 0.784E+02 -.356E+01 -.112E+01 -.226E+01 0.126E-02 0.380E-03 -.283E-04
-.544E+02 0.690E+02 -.965E+02 0.549E+02 -.697E+02 0.971E+02 -.523E+00 0.650E+00 -.582E+00 0.285E-02 0.311E-02 0.352E-04
-.512E+02 -.254E+02 -.190E+02 0.518E+02 0.265E+02 0.188E+02 -.613E+00 -.105E+01 0.214E+00 0.150E-02 0.332E-03 0.180E-02
-.281E+02 -.334E+01 -.336E+01 0.316E+02 0.418E+01 0.600E+01 -.357E+01 -.846E+00 -.265E+01 0.498E-03 0.695E-03 0.573E-03
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-----------------------------------------------------------------------------------------------
0.825E+01 0.573E+01 0.608E+02 0.925E-12 0.123E-11 0.675E-13 -.828E+01 -.577E+01 -.607E+02 0.151E-01 -.145E-01 -.223E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58827 5.95381 11.87647 -0.010400 0.003952 -0.008605
0.28823 6.64688 12.47045 0.002602 -0.000682 0.002073
0.38118 7.91955 11.88906 0.008754 0.000347 0.005708
12.77369 8.03706 10.85693 -0.010811 -0.008533 -0.004981
1.30922 8.85904 12.32291 0.004422 0.007658 -0.001539
2.12388 8.44047 13.36814 -0.001908 -0.004304 0.001554
2.04552 7.15763 0.45850 -0.004580 -0.001070 0.000513
1.13018 6.21010 0.01668 0.006945 -0.004217 0.014858
2.89691 7.12387 1.67459 -0.007558 -0.007970 -0.005929
3.02221 9.26754 0.73788 -0.004725 -0.001580 -0.010679
3.65834 9.01510 3.10514 -0.003095 0.000684 0.007122
4.59274 10.03764 3.25297 0.006673 0.002888 -0.010427
4.67422 10.74514 4.45329 0.016040 0.005508 -0.022746
3.81610 10.40776 5.49725 -0.004571 -0.001078 0.003563
2.88416 9.37239 5.35652 -0.018140 -0.011466 0.007158
2.80465 8.67690 4.16447 -0.004415 -0.003967 -0.004806
4.46209 12.20000 7.01880 0.005725 0.013754 0.007285
5.85050 12.29869 7.04469 -0.001605 0.002130 0.004572
6.43624 0.02314 7.61656 0.003955 -0.006615 -0.001682
5.62977 1.03234 8.14384 0.004326 0.000645 0.004769
4.23694 0.94044 8.07435 -0.009629 0.003090 0.003387
3.65844 13.22312 7.50790 -0.002035 -0.004618 0.002911
7.17899 2.04764 9.84736 0.001617 0.002089 0.008660
7.29914 3.41617 10.42070 -0.008353 -0.013171 -0.007047
6.34362 4.23292 9.80806 -0.001578 0.001296 -0.001100
5.66296 3.44101 8.76207 0.002660 0.000075 0.004411
6.13569 5.56127 10.16578 0.002806 -0.007083 -0.004640
7.00352 6.03868 11.13881 0.006810 0.013200 0.005543
7.98057 5.23044 11.72563 0.005089 -0.000565 -0.000073
8.15331 3.88761 11.41086 -0.004935 0.011971 0.003455
8.83373 6.08207 12.58049 0.000117 0.004905 -0.000137
7.19637 7.43061 11.62561 0.003707 -0.000510 -0.002009
9.26439 8.53522 12.56203 -0.001426 -0.003136 -0.001563
10.26877 8.47470 0.06278 0.006705 0.003023 0.000140
11.26693 9.43875 0.08225 0.005332 0.007774 0.003297
11.24207 10.48810 12.63829 0.000013 -0.002795 0.002045
10.20800 10.59168 11.70862 0.006979 0.000847 0.002639
9.22042 9.61343 11.66436 0.007033 0.008585 -0.009402
12.59695 11.92264 0.42089 0.003761 -0.002970 -0.003802
0.46483 12.05063 0.79965 -0.000175 0.001717 0.005476
0.78042 12.44206 2.10645 0.002565 0.001393 0.001716
13.21871 12.73911 2.99711 0.006950 -0.003094 -0.008253
11.88534 12.71555 2.56506 0.005515 0.001195 -0.000611
11.56927 12.29338 1.29033 0.004803 0.003307 0.003991
12.56122 12.25612 5.28838 -0.000501 -0.002736 -0.003939
12.61408 12.96875 6.56920 0.001324 -0.000651 -0.000082
0.20202 0.48010 6.50788 0.002799 0.002025 -0.004714
0.68681 0.53395 5.08411 -0.001402 -0.004189 0.006629
0.62440 1.16432 7.64445 0.000824 -0.000348 -0.000523
13.32351 0.96189 8.79212 -0.002679 -0.005641 0.003553
12.15464 0.20591 8.76225 0.004597 -0.002023 -0.009279
11.78714 12.83000 7.67190 -0.002172 0.000420 0.001874
11.45422 0.31573 10.05251 -0.005096 -0.002595 0.003444
0.05046 1.48677 10.20823 0.004421 -0.002979 -0.005985
11.92299 1.46405 12.21788 0.001464 0.002910 0.004273
10.57382 1.47349 12.61810 0.008832 -0.001915 -0.006473
10.21156 1.91588 0.41810 0.002916 -0.003365 -0.006959
11.18532 2.38119 1.30285 0.002266 0.003824 0.009859
12.52963 2.34827 0.92753 0.003569 -0.000464 -0.000852
12.89989 1.88055 13.14145 0.001431 -0.000978 -0.003821
9.79163 3.36851 3.06177 0.006807 -0.003857 -0.004262
8.84187 4.00633 2.25675 -0.000013 -0.003676 0.000164
7.77031 4.68183 2.84529 -0.001250 0.001628 0.003714
7.63903 4.72375 4.23114 -0.003712 -0.005474 -0.001179
8.58551 4.07082 5.03350 -0.000997 0.005946 0.000267
9.65168 3.39237 4.45721 -0.003692 0.001664 -0.004029
5.40156 5.34293 5.39199 -0.014095 -0.005177 0.002375
5.12578 6.48089 6.34216 0.008954 -0.005708 -0.013176
6.23586 7.33398 6.33715 0.001188 0.004138 -0.001547
7.17849 6.85067 5.30688 -0.008446 -0.005816 -0.001653
6.38578 8.40728 7.21153 0.001184 -0.005841 -0.009418
5.31833 8.60787 8.07365 -0.006549 0.004984 0.008264
4.16318 7.82441 8.02974 -0.006464 0.003608 0.003663
4.03385 6.72876 7.17371 0.004354 0.006633 0.001535
3.16452 8.44134 8.94768 -0.000681 -0.000204 -0.001555
5.12265 9.70223 9.05328 -0.006901 0.001801 0.002733
3.06200 10.72691 10.02612 0.003861 -0.016993 -0.004957
1.69998 10.88069 9.74773 -0.004963 -0.000676 -0.000102
1.02910 12.04709 10.10140 -0.009902 0.005031 -0.001828
1.73233 13.12407 10.64714 -0.001180 0.001194 -0.002498
3.06120 12.92995 11.03641 -0.002675 0.001102 -0.000403
3.71944 11.73399 10.75320 0.004498 -0.002273 0.003433
1.50104 3.63520 10.05479 0.003796 0.007656 -0.006538
0.10103 3.05950 10.21501 -0.000070 -0.001742 0.004714
12.57350 3.57846 9.22881 -0.000269 0.001735 -0.000574
12.97012 4.27663 8.14011 -0.010666 0.000946 -0.007094
0.90684 4.50176 7.85752 0.006323 -0.001117 -0.000308
1.86558 4.16753 8.75098 0.003109 -0.006548 0.008351
11.07704 5.82731 7.92440 0.007426 -0.003161 -0.009411
10.87172 6.95228 7.00939 -0.007965 0.000818 0.007798
11.51583 6.66644 5.79672 -0.001145 -0.007897 0.004617
12.30217 5.42193 5.98396 0.002320 -0.004189 -0.004615
11.39138 7.49180 4.68250 -0.009768 0.007356 -0.000828
10.63347 8.63788 4.89962 -0.002437 0.002137 -0.006526
10.11236 8.97032 6.15197 -0.007802 0.007968 0.002626
10.19017 8.13473 7.25320 -0.004054 0.000138 -0.005340
9.33469 10.21743 6.02892 0.008013 -0.007034 -0.007314
10.10005 9.62185 3.92221 -0.001452 0.002313 -0.005032
8.61326 11.64797 4.14742 -0.002371 0.003096 -0.000293
7.81723 11.53258 3.00407 -0.006474 0.001145 -0.002080
7.02157 12.60208 2.59345 -0.002267 -0.000777 -0.001079
7.02410 0.38622 3.33924 0.004244 -0.003916 0.002582
7.86242 0.51394 4.45178 -0.001839 -0.003988 -0.005869
8.65838 12.85875 4.85035 0.006699 0.000386 0.010992
5.57600 1.73769 1.94052 0.000308 0.000453 -0.003200
4.38547 2.46198 2.04349 -0.003010 0.004299 0.005647
3.74192 2.86568 0.87671 0.004711 -0.001998 0.004574
4.26664 2.54008 13.09330 -0.000394 -0.000333 -0.003205
5.45364 1.81230 13.01489 -0.002658 -0.000477 -0.002409
6.12879 1.41847 0.69845 -0.000349 -0.001213 -0.004623
12.05357 6.84605 10.95671 -0.008340 -0.003597 -0.003195
3.40289 8.43983 1.82988 0.008630 0.009203 0.019081
6.19514 2.14113 8.82810 -0.000583 0.004798 0.008482
8.39767 7.41979 12.37863 -0.004136 -0.005658 0.004356
13.39709 12.95101 4.39563 0.003026 -0.001818 -0.001311
12.28153 1.04942 10.90215 -0.011781 -0.004845 -0.001387
6.71100 5.59916 4.88419 0.015378 0.019649 -0.003133
3.76697 9.60491 9.49152 0.004077 -0.002158 -0.004718
12.04634 4.99228 7.33001 -0.017234 0.004111 0.016684
9.30997 10.53179 4.66674 0.000847 -0.002690 0.009049
3.77692 11.02878 6.71995 -0.001361 0.009761 0.011101
12.15626 4.83572 12.12613 -0.000097 -0.004891 0.000826
12.53680 8.93952 10.06605 0.002915 -0.004703 0.003718
3.09115 6.19472 2.44335 0.001023 -0.003118 -0.000305
3.33139 10.44050 0.59964 0.003031 -0.008129 -0.002349
12.27358 11.43041 12.63352 0.001069 -0.003469 -0.005966
7.74790 1.02803 10.19643 -0.004977 0.002876 0.004340
4.80893 3.81991 7.97180 0.004457 -0.002230 -0.002296
9.75376 5.72042 13.29626 -0.002228 0.000236 0.001928
6.48531 8.40160 11.41435 0.004353 0.004751 -0.000363
10.94115 2.75696 2.61536 -0.010572 0.004204 0.005414
11.94955 11.22447 5.04507 0.000685 0.002252 0.000450
1.51947 1.26784 4.58432 0.009360 0.000058 -0.001532
10.33808 13.26677 10.29455 0.005281 0.001879 -0.001518
2.26569 3.71705 11.02269 -0.001627 -0.001415 -0.008441
1.23110 1.00750 10.85209 0.010838 -0.002654 0.003261
4.70382 4.39308 5.10321 -0.005003 0.000033 -0.003000
8.17396 7.41116 4.86905 -0.008811 -0.003797 0.000022
2.02685 8.03848 9.16170 0.003956 -0.004203 -0.001478
5.93341 10.54481 9.39114 -0.003683 -0.006203 -0.001809
6.19639 1.45688 3.14435 0.000562 0.005299 0.009643
10.52414 5.62174 9.00352 0.003705 0.002314 0.000021
13.05273 4.85853 5.20677 -0.000807 -0.001262 -0.003650
8.77865 10.83348 6.93497 -0.003282 0.005793 0.002352
10.24207 9.64140 2.71442 -0.002705 0.006198 0.006534
1.35304 9.86701 11.91643 -0.000770 -0.008004 -0.001613
1.03140 5.22552 0.47428 -0.004592 -0.001291 0.001033
5.23160 10.31032 2.41564 -0.000029 -0.004352 0.004141
5.38415 11.56404 4.55396 -0.001455 -0.002834 -0.000938
2.20242 9.15364 6.17894 0.000437 0.006632 0.001806
2.06074 7.88994 4.04181 0.002585 0.004252 0.006351
6.49088 11.49152 6.69668 0.001214 0.002299 -0.000115
7.52002 0.07592 7.70197 0.010231 0.007448 0.005834
3.61587 1.72360 8.50281 0.004831 0.001926 0.002990
2.58106 13.08111 7.50524 -0.004435 0.000529 0.001617
5.37788 6.18308 9.69257 -0.003313 0.001652 -0.007053
8.93047 3.27795 11.87126 0.000755 -0.003643 0.010599
10.28466 7.67212 0.79162 -0.000756 -0.003662 0.000378
12.04311 9.39344 0.84442 0.000821 0.004416 0.005808
10.16900 11.43510 11.02241 0.003402 0.001585 -0.001656
8.41852 9.70141 10.93273 -0.003795 -0.000567 -0.013461
1.26323 11.79360 0.10406 0.006912 -0.001435 -0.001893
1.82158 12.47216 2.42839 0.008730 0.002729 0.001274
11.08609 13.00429 3.24713 0.003734 0.002331 -0.000945
10.53026 12.22460 0.97144 0.006976 0.000219 -0.002285
1.49195 1.82125 7.61566 0.007941 0.000320 0.000302
10.92087 12.16637 7.70172 0.002214 0.006613 -0.003724
9.80694 1.09960 11.94233 -0.001996 0.000631 -0.001824
9.16464 1.87423 0.71590 -0.006108 -0.002352 0.004877
13.28900 2.66413 1.64443 0.002675 0.001209 0.004033
0.48655 1.84029 12.88529 0.003595 0.001731 0.000404
8.97520 4.04395 1.17928 -0.000311 -0.002252 -0.003198
7.05109 5.21245 2.21980 -0.003284 0.001095 -0.002708
8.49242 4.11910 6.12072 -0.002823 0.004818 0.005732
10.40325 2.89266 5.07031 -0.001372 0.001740 0.000658
7.25986 9.05781 7.22346 0.003962 0.002480 -0.001691
3.13813 6.11282 7.15111 -0.010507 -0.004526 0.000911
1.12779 10.08096 9.28542 -0.004166 -0.006752 -0.001792
13.43083 12.07062 9.93884 -0.000922 0.003609 -0.002161
3.58795 0.33050 11.55099 0.000917 -0.001970 0.006685
4.75847 11.61549 11.04730 0.004695 -0.011604 0.000784
13.24507 3.35634 11.22681 -0.001188 0.005465 -0.003349
11.51793 3.40957 9.43658 0.000982 0.006991 -0.004914
1.17658 4.97261 6.91203 -0.001170 -0.001112 -0.008562
2.91734 4.38583 8.56981 -0.005037 -0.008605 -0.005033
11.82452 7.24185 3.71358 -0.003288 0.001833 -0.005680
9.74093 8.37912 8.21603 -0.003493 0.001598 0.000159
7.79468 10.59329 2.45213 0.002874 -0.001245 0.001644
6.36631 12.48565 1.73188 -0.005115 0.000255 -0.005300
7.84646 1.45041 5.00475 0.000575 0.003646 0.004792
9.28963 12.95491 5.73124 0.004509 -0.003962 0.006602
3.99763 2.71289 3.03187 0.004458 0.003031 -0.000828
2.82170 3.44673 0.95174 -0.004060 0.004082 0.002038
5.87134 1.53083 12.04816 -0.000551 -0.001102 -0.002273
7.06786 0.87180 0.62317 -0.003805 -0.000015 -0.000124
11.27187 6.59369 10.34358 -0.000380 -0.002414 0.003539
3.74572 2.85891 12.19284 -0.003115 -0.002042 -0.001600
-----------------------------------------------------------------------------------
total drift: -0.021096 -0.055010 0.038189
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4217017445 eV
energy without entropy= -1428.4695108230 energy(sigma->0) = -1428.43763810
d Force = 0.2644181E-03[ 0.169E-03, 0.360E-03] d Energy = 0.2596759E-03 0.474E-05
d Force = 0.1756449E+01[ 0.176E+01, 0.176E+01] d Ewald = 0.1756449E+01 0.600E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000260 1 .order -0.000264 -0.000360 -0.000169
(g-gl).g = 0.150E-02 g.g = 0.129E-02 gl.gl = 0.163E-02
g(Force) = 0.129E-02 g(Stress)= 0.000E+00 ortho =-0.229E-04
gamma = 0.92107
trial = 0.28352
opt step = 0.53268 (harmonic = 0.53268) maximal distance =0.00149094
next E = -1428.421781 (d E = -0.00034)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3714449E-05 (-0.3998634E-02)
number of electron 692.0000013 magnetization
augmentation part 29.5181625 magnetization
free energy = -0.142842171323E+04 energy without entropy= -0.142846940305E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.6145810E-04 (-0.8365655E-04)
number of electron 692.0000013 magnetization
augmentation part 29.5183340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0032
1.0032
free energy = -0.142842177468E+04 energy without entropy= -0.142846944869E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 740
total energy-change (2. order) : 0.5939524E-05 (-0.2386797E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5183340 magnetization
free energy = -0.142842176874E+04 energy without entropy= -0.142846940969E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1049 2 -55.1913 3 -55.2107 4 -57.1276 5 -55.0497
6 -55.2569 7 -55.2721 8 -55.1579 9 -57.1963 10 -57.2197
11 -55.3127 12 -54.3937 13 -54.2763 14 -55.8264 15 -54.3316
16 -54.4455 17 -55.6381 18 -54.2190 19 -54.3150 20 -55.3595
21 -54.3725 22 -54.2075 23 -57.3764 24 -55.4881 25 -55.4852
26 -57.4233 27 -55.3875 28 -55.4941 29 -55.4598 30 -55.3072
31 -57.3549 32 -57.4033 33 -55.2719 34 -54.0753 35 -54.0286
36 -55.3897 37 -53.8403 38 -54.1020 39 -55.5322 40 -54.0990
41 -54.2669 42 -55.2146 43 -54.2273 44 -54.0846 45 -57.2670
46 -55.2928 47 -55.3724 48 -57.2589 49 -55.2396 50 -55.4471
51 -55.2128 52 -55.1601 53 -56.9025 54 -57.4592 55 -55.3317
56 -54.1618 57 -54.2514 58 -55.6563 59 -54.1344 60 -54.2294
61 -55.9376 62 -54.3405 63 -54.5192 64 -55.3631 65 -54.6282
66 -54.4717 67 -57.1754 68 -55.3489 69 -55.3522 70 -57.2427
71 -55.1927 72 -55.2964 73 -55.3419 74 -55.2732 75 -57.2848
76 -57.1316 77 -55.2679 78 -54.1307 79 -54.1852 80 -55.7110
81 -54.0950 82 -54.1494 83 -56.4145 84 -54.9834 85 -54.9774
86 -55.9979 87 -55.1469 88 -54.5864 89 -57.8280 90 -55.5560
91 -55.5638 92 -57.6759 93 -55.3716 94 -55.3993 95 -55.3796
96 -55.3591 97 -57.3059 98 -57.2498 99 -55.4008 100 -54.4973
101 -54.3824 102 -55.8135 103 -54.2640 104 -54.4756 105 -55.4125
106 -53.7404 107 -53.8051 108 -53.6041 109 -53.9344 110 -54.0016
111 -70.2304 112 -70.5749 113 -70.8625 114 -70.8197 115 -70.6473
116 -70.5306 117 -70.5544 118 -70.6530 119 -71.1417 120 -70.7553
121 -77.2303 122 -75.8005 123 -75.7725 124 -75.8995 125 -75.9577
126 -76.8209 127 -76.0509 128 -76.1450 129 -76.1021 130 -76.1102
131 -77.2638 132 -76.0487 133 -75.8952 134 -75.4873 135 -75.7210
136 -77.1655 137 -75.8050 138 -75.9824 139 -75.9736 140 -75.8412
141 -77.0813 142 -76.6578 143 -76.4005 144 -76.0238 145 -75.9406
146 -37.9108 147 -38.0666 148 -37.5767 149 -37.5869 150 -37.7116
151 -37.7224 152 -37.4482 153 -37.4666 154 -37.7161 155 -37.6145
156 -38.3693 157 -38.1721 158 -37.2361 159 -37.3724 160 -36.9225
161 -37.2446 162 -37.2945 163 -37.3818 164 -37.5343 165 -37.3959
166 -38.2468 167 -38.0764 168 -37.2043 169 -37.6820 170 -37.3713
171 -37.3989 172 -37.5786 173 -37.6857 174 -37.9982 175 -37.8303
176 -38.1382 177 -38.2306 178 -37.2359 179 -37.6399 180 -37.3333
181 -37.1645 182 -37.8360 183 -38.0669 184 -38.1518 185 -37.7102
186 -38.2901 187 -38.3271 188 -37.6584 189 -37.6999 190 -37.5573
191 -37.7739 192 -36.8302 193 -37.0026 194 -37.2919 195 -37.5309
196 -39.8125 197 -36.7723
E-fermi : -0.3404 XC(G=0): -7.3934 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9483 2.00000
2 -22.6617 2.00000
3 -22.6373 2.00000
4 -22.5897 2.00000
5 -22.5806 2.00000
6 -22.5333 2.00000
7 -22.5153 2.00000
8 -22.4918 2.00000
9 -22.4214 2.00000
10 -22.3990 2.00000
11 -22.3568 2.00000
12 -22.3530 2.00000
13 -22.3094 2.00000
14 -22.2460 2.00000
15 -22.1828 2.00000
16 -22.0545 2.00000
17 -22.0438 2.00000
18 -21.9322 2.00000
19 -21.8852 2.00000
20 -21.8469 2.00000
21 -21.8368 2.00000
22 -21.8145 2.00000
23 -21.7561 2.00000
24 -21.6978 2.00000
25 -21.4562 2.00000
26 -20.2398 2.00000
27 -19.9083 2.00000
28 -19.8447 2.00000
29 -19.8335 2.00000
30 -19.7343 2.00000
31 -19.6968 2.00000
32 -19.6925 2.00000
33 -19.6597 2.00000
34 -19.6157 2.00000
35 -19.3397 2.00000
36 -18.1259 2.00000
37 -18.0591 2.00000
38 -17.9309 2.00000
39 -17.8962 2.00000
40 -17.7056 2.00000
41 -17.2444 2.00000
42 -17.0917 2.00000
43 -17.0743 2.00000
44 -16.9323 2.00000
45 -16.8596 2.00000
46 -16.8028 2.00000
47 -16.7276 2.00000
48 -16.6476 2.00000
49 -16.5488 2.00000
50 -16.3556 2.00000
51 -15.9784 2.00000
52 -15.9089 2.00000
53 -15.8182 2.00000
54 -15.7087 2.00000
55 -15.5788 2.00000
56 -15.3226 2.00000
57 -15.2384 2.00000
58 -15.2105 2.00000
59 -15.0350 2.00000
60 -14.9627 2.00000
61 -14.9473 2.00000
62 -14.7382 2.00000
63 -14.7054 2.00000
64 -14.6775 2.00000
65 -14.3801 2.00000
66 -14.2907 2.00000
67 -14.2518 2.00000
68 -14.1813 2.00000
69 -14.1521 2.00000
70 -14.1312 2.00000
71 -14.0423 2.00000
72 -13.9878 2.00000
73 -13.9427 2.00000
74 -13.9336 2.00000
75 -13.8828 2.00000
76 -13.8231 2.00000
77 -13.6653 2.00000
78 -13.5949 2.00000
79 -13.4452 2.00000
80 -13.3343 2.00000
81 -12.9975 2.00000
82 -12.8737 2.00000
83 -12.8457 2.00000
84 -12.7415 2.00000
85 -12.6143 2.00000
86 -12.5257 2.00000
87 -12.5131 2.00000
88 -12.4564 2.00000
89 -12.4011 2.00000
90 -12.2407 2.00000
91 -12.1293 2.00000
92 -11.9598 2.00000
93 -11.9226 2.00000
94 -11.7019 2.00000
95 -11.6667 2.00000
96 -11.5740 2.00000
97 -11.4186 2.00000
98 -11.4049 2.00000
99 -11.2744 2.00000
100 -11.1655 2.00000
101 -11.1287 2.00000
102 -11.0249 2.00000
103 -10.9980 2.00000
104 -10.9545 2.00000
105 -10.9332 2.00000
106 -10.8546 2.00000
107 -10.7917 2.00000
108 -10.6428 2.00000
109 -10.6082 2.00000
110 -10.5238 2.00000
111 -10.5002 2.00000
112 -10.4818 2.00000
113 -10.3744 2.00000
114 -10.3313 2.00000
115 -10.2907 2.00000
116 -10.2283 2.00000
117 -10.2207 2.00000
118 -10.1567 2.00000
119 -10.1357 2.00000
120 -10.0563 2.00000
121 -10.0083 2.00000
122 -9.9605 2.00000
123 -9.8744 2.00000
124 -9.7523 2.00000
125 -9.6660 2.00000
126 -9.5260 2.00000
127 -9.4236 2.00000
128 -9.3730 2.00000
129 -9.2798 2.00000
130 -9.1709 2.00000
131 -9.1341 2.00000
132 -9.0714 2.00000
133 -9.0551 2.00000
134 -8.9976 2.00000
135 -8.9027 2.00000
136 -8.8136 2.00000
137 -8.7715 2.00000
138 -8.7544 2.00000
139 -8.7394 2.00000
140 -8.6617 2.00000
141 -8.6523 2.00000
142 -8.4211 2.00000
143 -8.3563 2.00000
144 -8.3020 2.00000
145 -8.2359 2.00000
146 -8.0972 2.00000
147 -8.0608 2.00000
148 -8.0342 2.00000
149 -7.9732 2.00000
150 -7.8633 2.00000
151 -7.8198 2.00000
152 -7.8022 2.00000
153 -7.7537 2.00000
154 -7.7423 2.00000
155 -7.6720 2.00000
156 -7.6280 2.00000
157 -7.5823 2.00000
158 -7.5261 2.00000
159 -7.4848 2.00000
160 -7.3807 2.00000
161 -7.3457 2.00000
162 -7.3007 2.00000
163 -7.2567 2.00000
164 -7.1702 2.00000
165 -7.1490 2.00000
166 -7.1121 2.00000
167 -7.0957 2.00000
168 -7.0763 2.00000
169 -7.0724 2.00000
170 -7.0595 2.00000
171 -7.0044 2.00000
172 -6.9841 2.00000
173 -6.9710 2.00000
174 -6.9598 2.00000
175 -6.9197 2.00000
176 -6.8884 2.00000
177 -6.8665 2.00000
178 -6.8438 2.00000
179 -6.8088 2.00000
180 -6.7762 2.00000
181 -6.7664 2.00000
182 -6.7498 2.00000
183 -6.6994 2.00000
184 -6.6923 2.00000
185 -6.6425 2.00000
186 -6.6372 2.00000
187 -6.6125 2.00000
188 -6.5917 2.00000
189 -6.5402 2.00000
190 -6.5269 2.00000
191 -6.4734 2.00000
192 -6.4317 2.00000
193 -6.4123 2.00000
194 -6.3903 2.00000
195 -6.3512 2.00000
196 -6.3330 2.00000
197 -6.3284 2.00000
198 -6.3105 2.00000
199 -6.2898 2.00000
200 -6.2436 2.00000
201 -6.2262 2.00000
202 -6.1826 2.00000
203 -6.1471 2.00000
204 -6.1334 2.00000
205 -6.1023 2.00000
206 -6.0743 2.00000
207 -6.0637 2.00000
208 -6.0544 2.00000
209 -6.0045 2.00000
210 -5.9840 2.00000
211 -5.9599 2.00000
212 -5.9489 2.00000
213 -5.9039 2.00000
214 -5.8960 2.00000
215 -5.8681 2.00000
216 -5.8611 2.00000
217 -5.8446 2.00000
218 -5.8188 2.00000
219 -5.8064 2.00000
220 -5.7766 2.00000
221 -5.7528 2.00000
222 -5.7237 2.00000
223 -5.7070 2.00000
224 -5.6629 2.00000
225 -5.6424 2.00000
226 -5.6333 2.00000
227 -5.5913 2.00000
228 -5.5718 2.00000
229 -5.5271 2.00000
230 -5.5030 2.00000
231 -5.4859 2.00000
232 -5.4705 2.00000
233 -5.4661 2.00000
234 -5.4152 2.00000
235 -5.4068 2.00000
236 -5.3512 2.00000
237 -5.3270 2.00000
238 -5.3070 2.00000
239 -5.2796 2.00000
240 -5.2583 2.00000
241 -5.2347 2.00000
242 -5.2073 2.00000
243 -5.1878 2.00000
244 -5.1573 2.00000
245 -5.1337 2.00000
246 -5.1257 2.00000
247 -5.0701 2.00000
248 -5.0545 2.00000
249 -5.0444 2.00000
250 -5.0284 2.00000
251 -5.0083 2.00000
252 -4.9605 2.00000
253 -4.9278 2.00000
254 -4.9173 2.00000
255 -4.8865 2.00000
256 -4.8657 2.00000
257 -4.8017 2.00000
258 -4.7904 2.00000
259 -4.7709 2.00000
260 -4.7358 2.00000
261 -4.7221 2.00000
262 -4.6823 2.00000
263 -4.6477 2.00000
264 -4.5981 2.00000
265 -4.5812 2.00000
266 -4.5157 2.00000
267 -4.4410 2.00000
268 -4.3502 2.00000
269 -4.2924 2.00000
270 -4.2710 2.00000
271 -4.2485 2.00000
272 -4.1011 2.00000
273 -4.0981 2.00000
274 -4.0637 2.00000
275 -4.0353 2.00000
276 -3.9480 2.00000
277 -3.9430 2.00000
278 -3.8202 2.00000
279 -3.7650 2.00000
280 -3.6572 2.00000
281 -3.5596 2.00000
282 -3.5189 2.00000
283 -3.4113 2.00000
284 -3.3985 2.00000
285 -3.3713 2.00000
286 -3.3549 2.00000
287 -3.2189 2.00000
288 -3.0905 2.00000
289 -3.0138 2.00000
290 -2.9401 2.00000
291 -2.8892 2.00000
292 -2.8589 2.00000
293 -2.8281 2.00000
294 -2.8225 2.00000
295 -2.8017 2.00000
296 -2.7664 2.00000
297 -2.7363 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011
0.011 0.015 0.005 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.127 -4.358 -0.449 -0.026 -0.316 -0.105 -0.003 -0.071
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3849.75344 -35.97081 -2968.70804 -192.21288 2249.73514 1108.15559
Hartree 5954.67061 9579.09791 6513.13316 -322.78435 1147.63002 199.86641
E(xc) -2772.92069 -2775.06744 -2772.51176 1.04403 5.77448 4.87023
Local -10742.39249-18277.83557-12239.26311 543.08050 -3326.23376 -1228.53069
n-local -1260.33759 -1259.07783 -1258.51886 -8.13583 -0.11414 -5.11493
augment 137.00829 139.30562 140.78312 -0.40073 2.29354 0.23161
Kinetic 11610.74887 11711.46859 11663.78041 -19.37490 -80.22596 -75.21244
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1588930 -13.2619752 -16.4875270 1.2158524 -1.1406805 4.2657586
in kB -11.9619666 -8.7361771 -10.8609731 0.8009291 -0.7514105 2.8100205
external PRESSURE = -10.5197056 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.565E+02 0.231E+01 0.321E+02 -.621E+02 -.415E+01 -.364E+02 0.557E+01 0.184E+01 0.434E+01 0.310E-03 0.104E-03 -.312E-03
0.898E+01 -.176E+02 0.176E+02 -.119E+02 0.194E+02 -.225E+02 0.292E+01 -.180E+01 0.486E+01 0.125E-03 0.184E-04 -.241E-03
-----------------------------------------------------------------------------------------------
0.818E+01 0.573E+01 0.608E+02 0.109E-11 0.988E-12 -.639E-13 -.821E+01 -.577E+01 -.607E+02 0.133E-01 -.140E-01 -.199E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58804 5.95355 11.87657 -0.011525 0.007850 -0.010579
0.28793 6.64664 12.47048 0.011984 0.001918 0.008722
0.38106 7.91938 11.88897 0.011474 -0.002468 0.010552
12.77365 8.03685 10.85693 -0.012775 -0.010194 -0.004335
1.30915 8.85887 12.32281 0.009686 0.003158 0.005217
2.12400 8.44031 13.36824 -0.009463 -0.003909 -0.005691
2.04550 7.15748 0.45869 -0.007897 -0.001911 -0.003795
1.13003 6.20991 0.01682 0.005090 -0.001311 0.012214
2.89692 7.12383 1.67470 -0.007970 -0.022475 0.000145
3.02240 9.26737 0.73792 -0.004667 0.011532 -0.017738
3.65822 9.01497 3.10504 0.000423 0.003386 0.009582
4.59268 10.03740 3.25288 0.009935 0.008167 -0.006638
4.67396 10.74491 4.45341 0.030818 0.014688 -0.034305
3.81599 10.40771 5.49721 -0.009453 0.001301 0.016284
2.88404 9.37241 5.35638 -0.024755 -0.014452 0.014004
2.80456 8.67687 4.16432 -0.011321 -0.008586 0.000700
4.46199 12.19994 7.01890 0.011261 0.022661 0.011647
5.85054 12.29884 7.04482 -0.004333 -0.004596 0.002241
6.43643 0.02311 7.61667 -0.002616 -0.000681 0.000703
5.62975 1.03229 8.14397 0.009608 0.001404 0.005202
4.23690 0.94054 8.07453 -0.005370 0.001575 0.003206
3.65849 13.22318 7.50815 -0.003676 -0.007286 0.001349
7.17897 2.04755 9.84763 0.005800 0.001956 0.015222
7.29910 3.41628 10.42099 -0.013296 -0.012489 -0.011697
6.34364 4.23329 9.80818 0.004408 -0.021401 -0.004773
5.66321 3.44094 8.76212 -0.001478 0.010070 0.002929
6.13584 5.56142 10.16571 0.000762 0.003738 -0.001262
7.00362 6.03896 11.13879 0.007963 0.010718 0.005525
7.98063 5.23051 11.72568 0.000029 0.014034 0.001772
8.15311 3.88780 11.41122 -0.001121 0.001725 0.001756
8.83373 6.08218 12.58066 -0.014321 0.012566 -0.011100
7.19629 7.43106 11.62556 0.012701 -0.011855 0.001436
9.26483 8.53538 12.56195 -0.008469 -0.000791 -0.006183
10.26902 8.47498 0.06289 0.002318 -0.004602 0.001147
11.26709 9.43897 0.08228 0.006735 0.013282 -0.000408
11.24229 10.48825 12.63806 0.004540 -0.006176 0.010052
10.20825 10.59164 11.70841 0.011287 0.009710 -0.000142
9.22070 9.61361 11.66410 0.005050 -0.002579 -0.004799
12.59742 11.92270 0.42072 -0.000726 -0.002137 0.002174
0.46520 12.05068 0.79972 0.002474 0.000849 0.002969
0.78085 12.44205 2.10649 -0.000219 0.003078 0.002454
13.21904 12.73918 2.99706 0.008830 -0.004434 -0.006989
11.88568 12.71556 2.56501 0.005167 0.002958 -0.000799
11.56973 12.29347 1.29021 0.007419 0.002697 0.004833
12.56133 12.25604 5.28838 0.004468 0.005419 -0.004791
12.61425 12.96886 6.56911 -0.000621 -0.001931 0.001900
0.20231 0.48008 6.50776 0.000830 0.002434 0.001405
0.68713 0.53388 5.08409 -0.003545 -0.007008 0.007583
0.62463 1.16425 7.64450 0.003483 0.000533 -0.001212
13.32371 0.96180 8.79219 -0.003673 -0.004241 -0.000288
12.15473 0.20594 8.76213 0.005268 0.001216 -0.001740
11.78716 12.83018 7.67180 0.000969 0.000364 -0.002083
11.45424 0.31581 10.05248 -0.005469 -0.002137 0.001387
0.05056 1.48690 10.20823 0.005429 -0.008348 -0.005952
11.92299 1.46402 12.21789 -0.000283 0.004804 0.006985
10.57366 1.47345 12.61817 0.019316 -0.001991 -0.008094
10.21158 1.91580 0.41817 0.006847 -0.001991 -0.003761
11.18542 2.38117 1.30295 0.000256 0.002235 0.004788
12.52973 2.34823 0.92750 0.000675 0.000707 0.003123
12.89999 1.88057 13.14143 -0.004257 -0.002592 -0.005682
9.79165 3.36854 3.06175 0.002251 -0.001442 -0.005056
8.84176 4.00630 2.25673 0.004671 -0.006435 -0.002124
7.77020 4.68176 2.84517 0.001151 0.000989 0.002213
7.63915 4.72370 4.23094 -0.011439 -0.002392 0.004150
8.58546 4.07091 5.03353 -0.002594 0.007228 -0.004240
9.65154 3.39254 4.45716 -0.000156 -0.000705 -0.004124
5.40134 5.34281 5.39174 -0.014037 -0.005824 0.002032
5.12556 6.48083 6.34197 0.008951 -0.005074 -0.011743
6.23560 7.33402 6.33714 0.003749 -0.004938 -0.011076
7.17825 6.85063 5.30676 -0.004350 -0.003815 -0.003635
6.38561 8.40724 7.21139 0.000549 -0.002224 -0.005058
5.31818 8.60779 8.07356 -0.006849 0.005409 0.007874
4.16298 7.82430 8.02952 -0.005133 0.009864 0.009448
4.03365 6.72872 7.17359 0.004947 0.003429 -0.002172
3.16449 8.44126 8.94770 -0.002492 -0.003825 -0.003011
5.12266 9.70212 9.05326 -0.003379 0.007316 0.005181
3.06167 10.72669 10.02616 0.017175 -0.017298 -0.002892
1.69977 10.88051 9.74772 -0.006773 -0.003575 -0.001760
1.02906 12.04696 10.10126 -0.005414 0.010681 0.002556
1.73259 13.12388 10.64724 -0.014369 0.002193 -0.007824
3.06128 12.92951 11.03651 0.001132 0.006628 0.003429
3.71950 11.73359 10.75333 -0.002248 -0.005774 0.000910
1.50105 3.63517 10.05461 0.007074 0.009859 -0.004399
0.10110 3.05958 10.21503 0.001529 -0.005159 -0.002459
12.57356 3.57848 9.22885 -0.002583 0.001715 0.000287
12.97028 4.27651 8.14017 -0.021627 0.007499 -0.015866
0.90676 4.50161 7.85729 0.012370 -0.002441 0.001820
1.86556 4.16740 8.75077 0.001475 -0.006510 0.006608
11.07693 5.82736 7.92444 0.011219 0.000167 -0.017748
10.87141 6.95241 7.00932 0.002611 -0.016642 0.000560
11.51556 6.66636 5.79645 -0.002054 -0.011223 0.015941
12.30205 5.42178 5.98372 -0.003792 0.001117 0.000538
11.39111 7.49172 4.68243 -0.006587 0.005391 -0.009840
10.63329 8.63772 4.89953 -0.008524 0.011339 -0.000587
10.11216 8.97032 6.15203 -0.003715 0.007031 -0.009010
10.18996 8.13461 7.25299 -0.008327 0.007084 0.002461
9.33472 10.21751 6.02906 0.007230 -0.008403 -0.010273
10.10000 9.62197 3.92234 -0.001734 0.003683 -0.017999
8.61314 11.64809 4.14764 -0.001574 0.004672 -0.001025
7.81714 11.53271 3.00421 -0.007087 -0.002673 -0.004951
7.02147 12.60215 2.59342 0.000070 0.008572 0.008066
7.02411 0.38658 3.33948 0.002444 -0.016838 -0.008814
7.86244 0.51408 4.45194 0.000310 -0.005853 -0.004748
8.65841 12.85888 4.85060 0.003566 -0.001754 0.005725
5.57585 1.73801 1.94048 0.004318 -0.003075 0.002861
4.38533 2.46233 2.04337 -0.001875 0.004474 0.011088
3.74171 2.86587 0.87662 0.005836 -0.001845 0.003183
4.26642 2.54019 13.09320 -0.001251 -0.001521 -0.003951
5.45334 1.81233 13.01473 0.001567 -0.002280 -0.000446
6.12858 1.41865 0.69846 0.003690 -0.003371 -0.010525
12.05335 6.84589 10.95687 -0.010788 -0.003329 -0.006433
3.40287 8.43975 1.82997 0.009345 0.007395 0.016449
6.19531 2.14107 8.82826 -0.002528 0.004379 0.007651
8.39770 7.42011 12.37859 -0.000553 -0.006910 0.005841
13.39736 12.95095 4.39560 0.002594 -0.001838 -0.000605
12.28165 1.04948 10.90216 -0.015667 -0.006821 -0.002765
6.71080 5.59897 4.88389 0.017459 0.027530 0.000701
3.76691 9.60479 9.49155 0.003397 -0.001317 -0.004976
12.04633 4.99235 7.32984 -0.016217 0.000511 0.026220
9.30990 10.53193 4.66688 0.003359 -0.005767 0.009247
3.77667 11.02899 6.72018 -0.002088 0.000242 -0.000776
12.15600 4.83548 12.12614 -0.000927 -0.007246 0.001795
12.53684 8.93929 10.06605 0.002073 -0.003672 0.001873
3.09118 6.19435 2.44337 0.000105 0.009606 -0.007362
3.33163 10.44047 0.59920 0.000656 -0.023212 0.002353
12.27403 11.43047 12.63347 -0.001311 -0.005198 -0.010762
7.74783 1.02794 10.19713 -0.009705 0.009515 0.000539
4.80932 3.82006 7.97168 0.008607 -0.006644 0.001016
9.75340 5.72061 13.29652 0.010379 -0.003652 0.011197
6.48519 8.40189 11.41444 -0.000181 0.011097 -0.002189
10.94114 2.75698 2.61542 -0.008780 0.003708 0.005681
11.94962 11.22453 5.04507 -0.002033 -0.002770 -0.000526
1.51984 1.26772 4.58445 0.012142 0.002365 -0.004292
10.33794 13.26701 10.29439 0.009568 0.003261 -0.001437
2.26578 3.71719 11.02248 -0.003017 -0.001690 -0.010288
1.23126 1.00759 10.85212 0.014792 -0.009145 0.002911
4.70352 4.39300 5.10296 -0.004228 0.001569 -0.002322
8.17374 7.41135 4.86899 -0.016181 -0.009241 0.002444
2.02687 8.03823 9.16190 0.005059 -0.002886 -0.001561
5.93360 10.54471 9.39118 -0.011686 -0.014015 -0.005098
6.19636 1.45709 3.14458 -0.004804 0.010729 0.002403
10.52414 5.62195 9.00360 0.003337 0.000270 0.001290
13.05251 4.85828 5.20660 0.001843 -0.002681 -0.007053
8.77873 10.83350 6.93513 -0.004571 0.007924 0.005382
10.24200 9.64174 2.71438 -0.003683 0.005451 0.019144
1.35311 9.86680 11.91632 -0.001131 -0.007564 -0.001889
1.03109 5.22533 0.47448 -0.004015 0.000135 0.000637
5.23180 10.31008 2.41551 -0.003667 -0.005473 0.009088
5.38415 11.56401 4.55394 -0.007963 -0.010213 -0.001265
2.20207 9.15371 6.17896 0.005456 0.007829 -0.004686
2.06049 7.88977 4.04184 0.006993 0.008992 0.006305
6.49093 11.49160 6.69689 0.000529 0.002841 -0.000458
7.52018 0.07610 7.70200 0.010839 0.006736 0.005999
3.61592 1.72378 8.50285 0.003967 0.002637 0.003818
2.58114 13.08114 7.50563 -0.005297 0.000598 0.001307
5.37804 6.18329 9.69250 -0.002992 0.001294 -0.007096
8.93013 3.27798 11.87179 -0.000215 -0.002301 0.010080
10.28470 7.67231 0.79186 -0.000415 0.000683 -0.002857
12.04307 9.39375 0.84455 0.002809 0.004944 0.006988
10.16935 11.43508 11.02222 0.003180 0.001697 -0.002068
8.41878 9.70133 10.93248 -0.003673 0.000244 -0.013587
1.26359 11.79366 0.10414 0.007703 -0.001639 -0.002287
1.82204 12.47233 2.42840 0.007688 0.002296 0.001143
11.08640 13.00451 3.24708 0.005374 0.001018 -0.002815
10.53073 12.22477 0.97133 0.006068 0.000008 -0.002893
1.49237 1.82117 7.61580 0.004109 -0.002328 0.000287
10.92085 12.16672 7.70163 0.000649 0.005246 -0.004098
9.80688 1.09957 11.94242 -0.004096 -0.000278 -0.003213
9.16479 1.87394 0.71605 -0.009053 -0.001879 0.005965
13.28902 2.66400 1.64451 0.003549 0.001483 0.003747
0.48660 1.84027 12.88530 0.005572 0.001657 -0.000340
8.97515 4.04376 1.17925 -0.000759 -0.002041 -0.003032
7.05107 5.21234 2.21958 -0.004406 0.001458 -0.002351
8.49231 4.11933 6.12065 -0.002941 0.004597 0.008116
10.40302 2.89287 5.07022 0.001062 0.000261 0.002495
7.25968 9.05774 7.22347 0.004526 0.002556 -0.002320
3.13796 6.11276 7.15096 -0.011120 -0.004608 0.001146
1.12765 10.08062 9.28549 -0.003925 -0.004804 -0.001293
13.43086 12.07048 9.93872 -0.003143 0.004958 -0.002238
3.58794 0.33007 11.55127 0.001061 -0.003147 0.005913
4.75844 11.61490 11.04748 0.005926 -0.011996 0.000834
13.24524 3.35625 11.22661 -0.003347 0.008049 0.004356
11.51793 3.40981 9.43666 0.002421 0.006943 -0.004928
1.17647 4.97223 6.91169 -0.001289 -0.000686 -0.008639
2.91729 4.38563 8.56951 -0.003639 -0.008443 -0.005045
11.82431 7.24185 3.71339 -0.004687 0.002494 -0.002789
9.74095 8.37904 8.21589 -0.004442 0.001740 0.001232
7.79469 10.59328 2.45221 0.002961 0.003340 0.004535
6.36616 12.48568 1.73193 -0.005109 0.000779 -0.005651
7.84656 1.45044 5.00486 0.000509 0.007204 0.006911
9.28972 12.95494 5.73137 0.005435 -0.003161 0.008568
3.99765 2.71344 3.03184 0.004701 0.002472 -0.003226
2.82155 3.44695 0.95169 -0.004776 0.004463 0.001799
5.87114 1.53075 12.04791 -0.002785 0.000053 0.002394
7.06783 0.87193 0.62303 -0.009307 0.002887 0.001177
11.27162 6.59356 10.34361 0.002493 -0.001576 0.005853
3.74539 2.85879 12.19272 -0.003082 -0.001569 -0.001267
-----------------------------------------------------------------------------------
total drift: -0.019334 -0.059148 0.037679
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4217687450 eV
energy without entropy= -1428.4694096889 energy(sigma->0) = -1428.43764906
d Force = 0.7357813E-04[-0.946E-06, 0.148E-03] d Energy = 0.6700043E-04 0.658E-05
d Force = 0.1543220E+01[ 0.154E+01, 0.154E+01] d Ewald = 0.1543220E+01-0.375E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1990271E-03 (-0.5382622E-02)
number of electron 692.0000013 magnetization
augmentation part 29.5174110 magnetization
free energy = -0.142842197371E+04 energy without entropy= -0.142846963327E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.8798881E-04 (-0.1183798E-03)
number of electron 692.0000013 magnetization
augmentation part 29.5176366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9766
0.9766
free energy = -0.142842206170E+04 energy without entropy= -0.142846977842E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 916
total energy-change (2. order) : 0.7088733E-05 (-0.3658622E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5176366 magnetization
free energy = -0.142842205461E+04 energy without entropy= -0.142846975266E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1051 2 -55.1915 3 -55.2108 4 -57.1281 5 -55.0499
6 -55.2574 7 -55.2727 8 -55.1583 9 -57.1967 10 -57.2202
11 -55.3126 12 -54.3940 13 -54.2768 14 -55.8267 15 -54.3321
16 -54.4460 17 -55.6384 18 -54.2195 19 -54.3156 20 -55.3594
21 -54.3728 22 -54.2077 23 -57.3768 24 -55.4881 25 -55.4851
26 -57.4232 27 -55.3877 28 -55.4943 29 -55.4597 30 -55.3073
31 -57.3544 32 -57.4032 33 -55.2720 34 -54.0756 35 -54.0286
36 -55.3898 37 -53.8405 38 -54.1023 39 -55.5320 40 -54.0989
41 -54.2669 42 -55.2146 43 -54.2271 44 -54.0842 45 -57.2669
46 -55.2927 47 -55.3724 48 -57.2582 49 -55.2399 50 -55.4470
51 -55.2126 52 -55.1598 53 -56.9025 54 -57.4589 55 -55.3316
56 -54.1616 57 -54.2513 58 -55.6564 59 -54.1345 60 -54.2294
61 -55.9376 62 -54.3399 63 -54.5187 64 -55.3623 65 -54.6278
66 -54.4711 67 -57.1762 68 -55.3487 69 -55.3520 70 -57.2420
71 -55.1925 72 -55.2962 73 -55.3415 74 -55.2734 75 -57.2851
76 -57.1322 77 -55.2677 78 -54.1310 79 -54.1854 80 -55.7110
81 -54.0951 82 -54.1494 83 -56.4146 84 -54.9832 85 -54.9773
86 -55.9980 87 -55.1475 88 -54.5866 89 -57.8276 90 -55.5562
91 -55.5641 92 -57.6767 93 -55.3718 94 -55.3992 95 -55.3797
96 -55.3591 97 -57.3047 98 -57.2506 99 -55.4007 100 -54.4975
101 -54.3828 102 -55.8131 103 -54.2640 104 -54.4756 105 -55.4123
106 -53.7404 107 -53.8052 108 -53.6041 109 -53.9346 110 -54.0016
111 -70.2317 112 -70.5722 113 -70.8614 114 -70.8205 115 -70.6475
116 -70.5298 117 -70.5531 118 -70.6533 119 -71.1426 120 -70.7550
121 -77.2299 122 -75.8000 123 -75.7731 124 -75.9008 125 -75.9591
126 -76.8207 127 -76.0518 128 -76.1450 129 -76.1010 130 -76.1095
131 -77.2649 132 -76.0488 133 -75.8938 134 -75.4876 135 -75.7214
136 -77.1650 137 -75.8073 138 -75.9808 139 -75.9743 140 -75.8422
141 -77.0798 142 -76.6556 143 -76.4022 144 -76.0212 145 -75.9427
146 -37.9120 147 -38.0672 148 -37.5788 149 -37.5893 150 -37.7146
151 -37.7246 152 -37.4479 153 -37.4660 154 -37.7177 155 -37.6147
156 -38.3685 157 -38.1706 158 -37.2357 159 -37.3727 160 -36.9232
161 -37.2438 162 -37.2934 163 -37.3810 164 -37.5337 165 -37.3949
166 -38.2458 167 -38.0771 168 -37.2034 169 -37.6803 170 -37.3710
171 -37.3987 172 -37.5779 173 -37.6852 174 -37.9978 175 -37.8299
176 -38.1375 177 -38.2286 178 -37.2361 179 -37.6411 180 -37.3337
181 -37.1645 182 -37.8371 183 -38.0671 184 -38.1517 185 -37.7111
186 -38.2900 187 -38.3275 188 -37.6581 189 -37.6982 190 -37.5559
191 -37.7745 192 -36.8313 193 -37.0013 194 -37.2911 195 -37.5305
196 -39.8141 197 -36.7724
E-fermi : -0.3404 XC(G=0): -7.3935 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9466 2.00000
2 -22.6597 2.00000
3 -22.6351 2.00000
4 -22.5915 2.00000
5 -22.5810 2.00000
6 -22.5312 2.00000
7 -22.5116 2.00000
8 -22.4913 2.00000
9 -22.4202 2.00000
10 -22.3981 2.00000
11 -22.3571 2.00000
12 -22.3540 2.00000
13 -22.3108 2.00000
14 -22.2451 2.00000
15 -22.1824 2.00000
16 -22.0557 2.00000
17 -22.0409 2.00000
18 -21.9323 2.00000
19 -21.8829 2.00000
20 -21.8498 2.00000
21 -21.8387 2.00000
22 -21.8159 2.00000
23 -21.7574 2.00000
24 -21.6976 2.00000
25 -21.4577 2.00000
26 -20.2399 2.00000
27 -19.9080 2.00000
28 -19.8442 2.00000
29 -19.8332 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3850.52593 -37.22273 -2968.20849 -192.24470 2249.97902 1108.23475
Hartree 5954.31235 9577.93517 6513.24881 -322.90767 1147.80549 199.90363
E(xc) -2772.90126 -2775.04750 -2772.48886 1.04459 5.77485 4.87064
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n-local -1260.30075 -1259.04230 -1258.49456 -8.13633 -0.11142 -5.11473
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Kinetic 11610.65043 11711.32118 11663.63129 -19.40034 -80.24907 -75.23685
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2835383 -13.3329371 -16.5772582 1.2099180 -1.1490827 4.2507455
in kB -12.0440753 -8.7829225 -10.9200825 0.7970199 -0.7569453 2.8001308
external PRESSURE = -10.5823601 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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0.286E+02 -.351E+02 -.115E+02 -.320E+02 0.394E+02 0.138E+02 0.333E+01 -.423E+01 -.227E+01 -.596E-04 0.944E-04 -.105E-03
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0.391E+02 -.227E+02 0.259E+01 -.432E+02 0.261E+02 -.516E+01 0.413E+01 -.337E+01 0.256E+01 -.190E-03 -.454E-03 0.271E-03
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0.320E+02 -.242E+02 0.336E+02 -.323E+02 0.289E+02 -.374E+02 0.256E+00 -.467E+01 0.375E+01 -.643E-03 0.372E-03 0.292E-03
0.404E+02 -.269E+02 0.352E+02 -.448E+02 0.275E+02 -.391E+02 0.438E+01 -.580E+00 0.393E+01 -.109E-03 0.131E-03 0.863E-03
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0.455E+02 -.279E+02 -.235E+02 -.498E+02 0.295E+02 0.271E+02 0.432E+01 -.154E+01 -.357E+01 -.455E-03 -.515E-03 -.463E-03
0.753E+02 -.172E+01 0.916E+01 -.809E+02 0.135E+01 -.108E+02 0.559E+01 0.376E+00 0.168E+01 -.374E-03 -.217E-03 0.607E-03
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0.482E+02 0.325E+02 -.599E+01 -.529E+02 -.360E+02 0.620E+01 0.470E+01 0.359E+01 -.220E+00 0.401E-03 -.226E-03 0.370E-03
0.658E+02 0.180E+02 0.124E+02 -.699E+02 -.202E+02 -.161E+02 0.417E+01 0.218E+01 0.375E+01 0.226E-03 -.263E-04 0.958E-04
0.654E+02 0.128E+02 -.862E+01 -.710E+02 -.131E+02 0.102E+02 0.557E+01 0.252E+00 -.157E+01 0.150E-03 -.937E-05 -.347E-03
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0.114E+02 -.694E+01 0.421E+02 -.106E+02 0.725E+01 -.480E+02 -.776E+00 -.305E+00 0.589E+01 0.186E-03 0.138E-04 -.558E-04
0.483E+02 -.339E+02 0.470E+02 -.521E+02 0.367E+02 -.504E+02 0.385E+01 -.281E+01 0.332E+01 -.321E-04 0.250E-03 0.108E-03
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0.556E+02 0.316E+02 0.189E+02 -.604E+02 -.350E+02 -.190E+02 0.486E+01 0.338E+01 0.131E+00 0.515E-04 -.255E-03 0.129E-03
0.412E+02 0.308E+02 0.393E+02 -.445E+02 -.353E+02 -.418E+02 0.322E+01 0.444E+01 0.246E+01 -.408E-05 0.105E-03 -.141E-03
0.478E+02 0.296E+02 0.118E+02 -.537E+02 -.296E+02 -.127E+02 0.589E+01 0.357E-01 0.845E+00 -.212E-03 0.639E-04 0.735E-04
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0.576E+01 -.260E+02 -.577E+02 -.745E+01 0.277E+02 0.629E+02 0.169E+01 -.164E+01 -.520E+01 -.730E-05 -.155E-03 0.891E-05
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0.242E+02 -.179E+02 -.570E+02 -.266E+02 0.192E+02 0.622E+02 0.240E+01 -.138E+01 -.523E+01 0.504E-03 0.547E-04 0.933E-04
0.227E+02 0.497E+02 0.547E+02 -.228E+02 -.547E+02 -.577E+02 0.580E-01 0.504E+01 0.299E+01 0.248E-03 0.335E-03 -.444E-04
0.379E+02 0.218E+02 0.612E+02 -.414E+02 -.224E+02 -.658E+02 0.353E+01 0.638E+00 0.463E+01 0.585E-03 -.172E-03 0.152E-03
0.125E+00 -.454E+02 -.373E+02 -.242E+00 0.505E+02 0.403E+02 0.117E+00 -.507E+01 -.295E+01 -.610E-04 -.304E-03 -.342E-03
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0.380E+02 -.156E+02 -.443E+02 -.401E+02 0.170E+02 0.496E+02 0.209E+01 -.138E+01 -.534E+01 0.152E-03 -.746E-03 0.377E-04
0.438E+02 -.288E+02 -.178E+02 -.486E+02 0.319E+02 0.182E+02 0.484E+01 -.309E+01 -.421E+00 0.157E-03 -.295E-03 0.126E-04
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0.565E+02 0.231E+01 0.321E+02 -.621E+02 -.415E+01 -.365E+02 0.557E+01 0.184E+01 0.434E+01 0.132E-03 0.348E-03 -.430E-03
0.899E+01 -.176E+02 0.176E+02 -.119E+02 0.194E+02 -.225E+02 0.292E+01 -.180E+01 0.486E+01 0.358E-03 0.219E-04 0.142E-04
-----------------------------------------------------------------------------------------------
0.818E+01 0.574E+01 0.608E+02 0.750E-12 -.124E-11 -.753E-12 -.822E+01 -.579E+01 -.607E+02 0.141E-01 -.930E-02 -.435E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58767 5.95337 11.87654 -0.009189 0.000412 -0.004397
0.28776 6.64642 12.47061 0.013050 0.003023 0.009121
0.38107 7.91917 11.88901 0.006418 -0.007092 0.010046
12.77345 8.03651 10.85687 -0.006628 -0.008655 0.001258
1.30918 8.85874 12.32278 0.009741 -0.004367 0.008451
2.12400 8.44010 13.36829 -0.010361 -0.001750 -0.007211
2.04538 7.15731 0.45885 -0.006762 -0.001427 -0.003145
1.12992 6.20970 0.01712 -0.000763 0.001013 0.005498
2.89684 7.12351 1.67482 -0.005223 -0.008242 -0.002266
3.02253 9.26732 0.73776 -0.006223 -0.004759 -0.010104
3.65810 9.01487 3.10505 0.002281 0.005335 0.013133
4.59274 10.03724 3.25270 0.007093 0.007924 0.000614
4.67406 10.74485 4.45312 0.014936 0.007018 -0.017043
3.81576 10.40768 5.49736 -0.004380 0.001742 0.004348
2.88361 9.37226 5.35641 -0.012080 -0.004606 0.009125
2.80432 8.67674 4.16418 -0.008878 -0.002645 0.009662
4.46201 12.20015 7.01915 0.009267 0.014935 0.008433
5.85052 12.29894 7.04499 -0.000870 -0.007558 0.001033
6.43659 0.02306 7.61678 -0.002657 0.005805 0.004127
5.62984 1.03225 8.14416 0.005613 0.003060 0.005435
4.23679 0.94066 8.07475 0.005910 -0.002917 0.001288
3.65851 13.22315 7.50842 -0.005906 0.001134 0.004512
7.17900 2.04749 9.84810 -0.001194 0.007537 0.010789
7.29890 3.41625 10.42115 -0.004008 -0.005257 0.000093
6.34371 4.23342 9.80825 0.004603 -0.022416 -0.004995
5.66346 3.44099 8.76221 -0.000533 0.008807 0.002818
6.13600 5.56163 10.16562 0.003168 0.007683 0.003188
7.00382 6.03938 11.13884 0.000378 0.003122 -0.003864
7.98070 5.23075 11.72575 -0.003130 0.017605 0.001288
8.15289 3.88802 11.41162 -0.001465 -0.007693 -0.003289
8.83356 6.08245 12.58069 -0.002374 0.008587 -0.001013
7.19637 7.43138 11.62552 0.006491 -0.001472 0.001018
9.26519 8.53553 12.56180 -0.008645 0.000184 -0.004019
10.26930 8.47523 0.06303 -0.002377 -0.004839 -0.003463
11.26733 9.43935 0.08230 0.004022 0.006031 0.003030
11.24257 10.48833 12.63795 0.007556 -0.001578 0.008879
10.20865 10.59172 11.70818 0.009917 0.009452 -0.000875
9.22106 9.61377 11.66378 0.001970 -0.008408 -0.002981
12.59792 11.92273 0.42058 -0.001430 -0.001560 0.004545
0.46561 12.05074 0.79982 0.007504 -0.001707 -0.003286
0.78130 12.44207 2.10657 0.006099 0.004351 0.001477
13.21949 12.73921 2.99693 0.005242 -0.003879 0.000592
11.88609 12.71560 2.56495 0.005752 0.004316 0.000028
11.57029 12.29359 1.29014 0.003898 0.001088 0.001835
12.56150 12.25603 5.28832 0.004126 0.006064 -0.004509
12.61441 12.96895 6.56903 -0.000693 -0.002074 0.001312
0.20261 0.48009 6.50766 -0.001302 0.001564 0.007850
0.68742 0.53372 5.08417 0.007285 0.001102 -0.000660
0.62491 1.16419 7.64453 0.005034 0.000437 -0.001248
13.32389 0.96166 8.79226 0.001007 -0.001070 -0.005332
12.15488 0.20598 8.76198 0.001322 0.001990 0.006361
11.78721 12.83038 7.67168 0.004443 0.001029 -0.005193
11.45419 0.31587 10.05246 0.004224 0.001945 -0.004774
0.05073 1.48694 10.20816 0.004285 -0.011838 -0.000784
11.92299 1.46404 12.21798 0.001641 0.002402 -0.000767
10.57373 1.47338 12.61815 0.014509 -0.001290 -0.004858
10.21169 1.91569 0.41819 0.005596 -0.000769 0.001111
11.18553 2.38118 1.30312 -0.002035 -0.000132 -0.001676
12.52985 2.34820 0.92751 -0.001209 0.001343 0.005722
12.90005 1.88055 13.14135 -0.003030 -0.000978 -0.000569
9.79169 3.36855 3.06167 -0.004626 0.001825 -0.002498
8.84170 4.00619 2.25668 0.004153 -0.005743 -0.004287
7.77009 4.68170 2.84506 0.003334 -0.000686 -0.001714
7.63913 4.72363 4.23078 -0.015706 0.004530 0.006495
8.58539 4.07109 5.03351 -0.001445 0.005909 -0.004138
9.65140 3.39272 4.45705 0.001445 -0.000982 -0.002926
5.40095 5.34261 5.39151 -0.002663 0.002289 0.000667
5.12545 6.48072 6.34163 -0.000535 -0.002043 -0.002687
6.23537 7.33401 6.33701 0.003264 -0.009865 -0.015620
7.17795 6.85055 5.30658 -0.004413 -0.001195 -0.002326
6.38543 8.40717 7.21119 -0.003058 0.001772 0.001493
5.31794 8.60776 8.07356 -0.001253 0.003187 0.001518
4.16272 7.82431 8.02940 -0.000634 0.009130 0.007569
4.03349 6.72872 7.17343 0.002114 -0.001642 -0.005913
3.16443 8.44113 8.94770 0.000199 -0.003601 -0.003164
5.12263 9.70210 9.05330 -0.008519 -0.001641 0.000595
3.06153 10.72626 10.02618 0.013643 -0.009131 -0.000250
1.69948 10.88028 9.74770 0.000538 -0.003781 -0.000548
1.02896 12.04696 10.10115 -0.000209 0.006300 0.003052
1.73269 13.12370 10.64724 -0.013639 0.003522 -0.007273
3.06138 12.92912 11.03666 -0.000420 0.004267 0.002108
3.71953 11.73309 10.75347 -0.005718 -0.005720 -0.000384
1.50114 3.63525 10.05437 0.001079 0.006021 -0.002570
0.10119 3.05959 10.21503 0.002563 -0.006392 -0.008317
12.57359 3.57852 9.22891 -0.002018 0.003797 -0.003773
12.97019 4.27648 8.14004 -0.019270 0.005847 -0.010709
0.90683 4.50141 7.85708 0.006402 -0.001812 -0.000808
1.86556 4.16718 8.75063 0.000509 -0.003442 -0.001932
11.07694 5.82740 7.92427 0.002798 -0.000769 -0.001943
10.87112 6.95235 7.00924 0.005429 -0.018122 -0.005226
11.51526 6.66614 5.79637 -0.002463 -0.004821 0.008702
12.30188 5.42163 5.98347 -0.004504 -0.000069 0.003176
11.39076 7.49170 4.68224 -0.005888 0.001290 -0.006564
10.63300 8.63769 4.89943 -0.007719 0.011479 -0.001103
10.11190 8.97040 6.15198 0.000992 -0.000196 -0.010909
10.18965 8.13456 7.25281 -0.006765 0.005890 0.003913
9.33485 10.21750 6.02908 -0.004714 0.004471 0.001849
10.09992 9.62213 3.92225 -0.003915 0.002369 0.000920
8.61300 11.64828 4.14786 0.000316 0.000187 -0.000821
7.81695 11.53283 3.00431 -0.003345 -0.002377 -0.000912
7.02137 12.60233 2.59350 -0.001948 0.007125 0.006203
7.02415 0.38674 3.33964 -0.002488 -0.014180 -0.011790
7.86247 0.51416 4.45204 0.003282 -0.002848 0.000893
8.65849 12.85899 4.85093 -0.000611 -0.002006 -0.000433
5.57575 1.73832 1.94046 0.005578 -0.003242 0.006679
4.38516 2.46275 2.04338 0.005183 0.000373 0.007471
3.74157 2.86605 0.87656 0.001914 0.001332 0.001585
4.26617 2.54028 13.09305 -0.001824 -0.003155 -0.000643
5.45304 1.81233 13.01456 0.003715 -0.002861 -0.000027
6.12842 1.41879 0.69836 0.002135 -0.002488 -0.008476
12.05299 6.84569 10.95697 -0.006595 -0.001369 -0.003766
3.40297 8.43976 1.83026 0.001389 -0.003174 -0.001851
6.19546 2.14106 8.82852 -0.002993 0.001775 0.006251
8.39772 7.42035 12.37862 0.002158 -0.003101 0.005333
13.39768 12.95086 4.39557 0.003039 -0.001063 -0.000387
12.28158 1.04946 10.90213 -0.009248 -0.003790 -0.000950
6.71080 5.59910 4.88359 0.004951 0.016538 0.002389
3.76689 9.60464 9.49151 0.000554 -0.002378 -0.003903
12.04613 4.99243 7.32997 -0.007954 -0.002168 0.015814
9.30986 10.53201 4.66715 0.000491 -0.000730 0.001444
3.77638 11.02922 6.72040 0.000854 -0.003281 -0.008336
12.15572 4.83514 12.12616 0.001154 0.001042 -0.000252
12.53690 8.93900 10.06606 -0.000366 -0.002156 -0.001563
3.09121 6.19408 2.44330 0.000609 0.005625 -0.003359
3.33189 10.44015 0.59878 0.003517 -0.012349 0.001486
12.27448 11.43047 12.63329 -0.001611 -0.004298 -0.008711
7.74764 1.02796 10.19786 -0.006811 0.004658 0.001648
4.80983 3.82014 7.97157 0.006079 -0.006264 -0.001126
9.75316 5.72077 13.29692 0.002428 0.000097 0.004617
6.48506 8.40233 11.41452 0.007717 0.000450 -0.000488
10.94102 2.75704 2.61555 -0.001715 0.000124 0.002080
11.94968 11.22456 5.04506 -0.001373 -0.002274 -0.000857
1.52038 1.26763 4.58454 0.002936 -0.006010 0.000547
10.33792 13.26731 10.29420 0.001283 -0.000756 0.000275
2.26584 3.71731 11.02214 0.001948 -0.000740 -0.004333
1.23160 1.00758 10.85219 0.009526 -0.009971 -0.000341
4.70314 4.39293 5.10267 -0.004633 -0.000596 -0.003313
8.17332 7.41144 4.86895 -0.010205 -0.006229 0.000122
2.02696 8.03794 9.16209 0.001316 -0.002755 -0.000516
5.93365 10.54444 9.39116 -0.007390 -0.007477 -0.002181
6.19628 1.45743 3.14485 -0.004509 0.007497 -0.005462
10.52417 5.62217 9.00369 0.007285 0.001386 -0.007394
13.05230 4.85797 5.20634 -0.002355 0.000225 -0.002165
8.77876 10.83361 6.93536 0.002371 0.000498 -0.003815
10.24188 9.64216 2.71456 -0.001630 0.005826 0.002118
1.35316 9.86650 11.91617 -0.000612 -0.004166 -0.002734
1.03072 5.22513 0.47470 -0.002918 0.000122 0.001685
5.23195 10.30975 2.41549 -0.002558 -0.005334 0.006369
5.38405 11.56386 4.55391 -0.003993 -0.006595 -0.001942
2.20176 9.15389 6.17893 0.001333 0.005216 -0.001384
2.06032 7.88970 4.04195 0.005179 0.006782 0.003940
6.49099 11.49172 6.69710 -0.000572 0.002398 -0.001059
7.52047 0.07636 7.70210 0.006055 0.005002 0.005283
3.61603 1.72400 8.50295 0.001838 0.004205 0.005206
2.58115 13.08117 7.50605 -0.005439 -0.000370 0.000582
5.37817 6.18352 9.69233 -0.001402 -0.000074 -0.006444
8.92976 3.27798 11.87246 -0.002951 0.000611 0.008331
10.28474 7.67252 0.79209 0.000238 0.003138 -0.004462
12.04307 9.39413 0.84477 0.004515 0.005980 0.007295
10.16975 11.43508 11.02199 0.003772 0.003351 -0.003160
8.41901 9.70124 10.93205 0.000086 0.000912 -0.010651
1.26407 11.79371 0.10419 0.006408 -0.001047 -0.000716
1.82262 12.47254 2.42843 0.003852 0.001782 0.000413
11.08679 13.00476 3.24699 0.006802 0.000026 -0.004024
10.53130 12.22494 0.97118 0.005995 0.000145 -0.002658
1.49285 1.82106 7.61594 0.000323 -0.004828 0.000391
10.92085 12.16714 7.70148 -0.001908 0.003004 -0.004244
9.80676 1.09954 11.94248 -0.001680 0.000194 -0.002437
9.16483 1.87363 0.71628 -0.005713 -0.001485 0.004415
13.28908 2.66389 1.64465 0.004074 0.001385 0.002621
0.48671 1.84026 12.88530 0.004440 0.001420 -0.000903
8.97508 4.04354 1.17919 -0.001028 -0.001799 -0.002748
7.05098 5.21223 2.21932 -0.003593 0.000782 -0.000715
8.49216 4.11963 6.12068 -0.002363 0.004319 0.006135
10.40280 2.89308 5.07016 0.002643 -0.000606 0.003433
7.25956 9.05770 7.22346 0.003364 0.001272 -0.003179
3.13764 6.11264 7.15082 -0.005803 -0.000817 0.001323
1.12745 10.08021 9.28555 -0.004344 -0.002434 -0.000735
13.43084 12.07038 9.93858 -0.006037 0.006456 -0.002247
3.58794 0.32958 11.55163 0.001893 -0.002663 0.005968
4.75848 11.61414 11.04768 0.004079 -0.011268 0.000607
13.24537 3.35625 11.22646 -0.004260 0.009113 0.008902
11.51795 3.41014 9.43668 0.001356 0.006172 -0.003664
1.17633 4.97182 6.91124 -0.000327 -0.001544 -0.006201
2.91718 4.38531 8.56913 -0.000530 -0.008123 -0.004724
11.82405 7.24189 3.71317 -0.005685 0.002855 -0.001394
9.74091 8.37898 8.21576 -0.006032 0.002497 0.003232
7.79474 10.59330 2.45235 0.002144 0.005074 0.005092
6.36593 12.48571 1.73191 -0.002156 0.002425 -0.001539
7.84666 1.45057 5.00506 0.000035 0.005463 0.005102
9.28989 12.95493 5.73160 0.005546 -0.002435 0.009536
3.99773 2.71403 3.03178 0.002776 0.003191 -0.000378
2.82134 3.44724 0.95165 -0.001730 0.002505 0.001209
5.87089 1.53066 12.04768 -0.004354 0.000707 0.005561
7.06770 0.87210 0.62289 -0.009875 0.003028 0.001340
11.27139 6.59341 10.34372 -0.001155 -0.002975 0.002658
3.74501 2.85864 12.19257 -0.003262 -0.000945 -0.001248
-----------------------------------------------------------------------------------
total drift: -0.021227 -0.059687 0.033717
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4220546116 eV
energy without entropy= -1428.4697526578 energy(sigma->0) = -1428.43795396
d Force = 0.2884497E-03[ 0.205E-03, 0.372E-03] d Energy = 0.2858667E-03 0.258E-05
d Force = 0.1524867E+01[ 0.152E+01, 0.153E+01] d Ewald = 0.1524867E+01-0.510E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000286 1 .order -0.000288 -0.000372 -0.000205
(g-gl).g = 0.135E-02 g.g = 0.149E-02 gl.gl = 0.129E-02
g(Force) = 0.149E-02 g(Stress)= 0.000E+00 ortho =-0.380E-05
gamma = 1.04206
trial = 0.25011
opt step = 0.55810 (harmonic = 0.55810) maximal distance =0.00164229
next E = -1428.422184 (d E = -0.00041)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.1165700E-04 (-0.8151681E-02)
number of electron 692.0000013 magnetization
augmentation part 29.5165937 magnetization
free energy = -0.142842205004E+04 energy without entropy= -0.142846985568E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1308836E-03 (-0.1777836E-03)
number of electron 692.0000013 magnetization
augmentation part 29.5168189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9926
0.9926
free energy = -0.142842218093E+04 energy without entropy= -0.142847007334E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1061515E-04 (-0.5775759E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5166851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4615
1.0006 1.9224
free energy = -0.142842217031E+04 energy without entropy= -0.142847006937E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) : 0.3665991E-06 (-0.2398219E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5166851 magnetization
free energy = -0.142842216995E+04 energy without entropy= -0.142847010296E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1053 2 -55.1918 3 -55.2109 4 -57.1288 5 -55.0501
6 -55.2576 7 -55.2728 8 -55.1581 9 -57.1961 10 -57.2197
11 -55.3112 12 -54.3929 13 -54.2767 14 -55.8265 15 -54.3312
16 -54.4448 17 -55.6378 18 -54.2194 19 -54.3157 20 -55.3594
21 -54.3726 22 -54.2072 23 -57.3767 24 -55.4884 25 -55.4851
26 -57.4231 27 -55.3883 28 -55.4951 29 -55.4601 30 -55.3080
31 -57.3546 32 -57.4035 33 -55.2733 34 -54.0771 35 -54.0296
36 -55.3907 37 -53.8417 38 -54.1039 39 -55.5325 40 -54.0990
41 -54.2669 42 -55.2150 43 -54.2283 44 -54.0853 45 -57.2674
46 -55.2931 47 -55.3726 48 -57.2578 49 -55.2401 50 -55.4472
51 -55.2126 52 -55.1598 53 -56.9030 54 -57.4593 55 -55.3326
56 -54.1627 57 -54.2527 58 -55.6579 59 -54.1357 60 -54.2305
61 -55.9375 62 -54.3393 63 -54.5181 64 -55.3614 65 -54.6274
66 -54.4707 67 -57.1764 68 -55.3481 69 -55.3509 70 -57.2401
71 -55.1921 72 -55.2955 73 -55.3402 74 -55.2728 75 -57.2838
76 -57.1317 77 -55.2670 78 -54.1306 79 -54.1852 80 -55.7106
81 -54.0950 82 -54.1492 83 -56.4147 84 -54.9833 85 -54.9776
86 -55.9983 87 -55.1481 88 -54.5866 89 -57.8272 90 -55.5566
91 -55.5651 92 -57.6785 93 -55.3727 94 -55.3996 95 -55.3801
96 -55.3593 97 -57.3035 98 -57.2513 99 -55.4019 100 -54.4991
101 -54.3846 102 -55.8142 103 -54.2649 104 -54.4761 105 -55.4136
106 -53.7412 107 -53.8059 108 -53.6052 109 -53.9357 110 -54.0034
111 -70.2319 112 -70.5697 113 -70.8608 114 -70.8215 115 -70.6476
116 -70.5299 117 -70.5515 118 -70.6522 119 -71.1438 120 -70.7549
121 -77.2275 122 -75.7985 123 -75.7745 124 -75.9011 125 -75.9608
126 -76.8193 127 -76.0523 128 -76.1459 129 -76.1003 130 -76.1077
131 -77.2665 132 -76.0495 133 -75.8917 134 -75.4894 135 -75.7222
136 -77.1637 137 -75.8083 138 -75.9802 139 -75.9733 140 -75.8428
141 -77.0785 142 -76.6540 143 -76.4034 144 -76.0180 145 -75.9456
146 -37.9133 147 -38.0669 148 -37.5796 149 -37.5902 150 -37.7154
151 -37.7249 152 -37.4475 153 -37.4650 154 -37.7187 155 -37.6145
156 -38.3674 157 -38.1693 158 -37.2359 159 -37.3736 160 -36.9245
161 -37.2435 162 -37.2917 163 -37.3795 164 -37.5348 165 -37.3959
166 -38.2440 167 -38.0786 168 -37.2037 169 -37.6795 170 -37.3711
171 -37.3990 172 -37.5768 173 -37.6844 174 -37.9975 175 -37.8300
176 -38.1364 177 -38.2254 178 -37.2346 179 -37.6418 180 -37.3340
181 -37.1637 182 -37.8388 183 -38.0672 184 -38.1512 185 -37.7123
186 -38.2901 187 -38.3279 188 -37.6589 189 -37.6974 190 -37.5547
191 -37.7751 192 -36.8326 193 -36.9997 194 -37.2907 195 -37.5313
196 -39.8151 197 -36.7725
E-fermi : -0.3411 XC(G=0): -7.3936 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9449 2.00000
2 -22.6569 2.00000
3 -22.6309 2.00000
4 -22.5942 2.00000
5 -22.5815 2.00000
6 -22.5290 2.00000
7 -22.5081 2.00000
8 -22.4911 2.00000
9 -22.4191 2.00000
10 -22.3972 2.00000
11 -22.3572 2.00000
12 -22.3545 2.00000
13 -22.3113 2.00000
14 -22.2439 2.00000
15 -22.1817 2.00000
16 -22.0571 2.00000
17 -22.0376 2.00000
18 -21.9327 2.00000
19 -21.8803 2.00000
20 -21.8525 2.00000
21 -21.8398 2.00000
22 -21.8172 2.00000
23 -21.7597 2.00000
24 -21.6973 2.00000
25 -21.4598 2.00000
26 -20.2402 2.00000
27 -19.9077 2.00000
28 -19.8441 2.00000
29 -19.8332 2.00000
30 -19.7333 2.00000
31 -19.6956 2.00000
32 -19.6898 2.00000
33 -19.6589 2.00000
34 -19.6165 2.00000
35 -19.3405 2.00000
36 -18.1253 2.00000
37 -18.0576 2.00000
38 -17.9304 2.00000
39 -17.8942 2.00000
40 -17.7049 2.00000
41 -17.2443 2.00000
42 -17.0907 2.00000
43 -17.0729 2.00000
44 -16.9318 2.00000
45 -16.8584 2.00000
46 -16.8014 2.00000
47 -16.7257 2.00000
48 -16.6469 2.00000
49 -16.5488 2.00000
50 -16.3545 2.00000
51 -15.9787 2.00000
52 -15.9091 2.00000
53 -15.8178 2.00000
54 -15.7084 2.00000
55 -15.5773 2.00000
56 -15.3222 2.00000
57 -15.2380 2.00000
58 -15.2085 2.00000
59 -15.0323 2.00000
60 -14.9619 2.00000
61 -14.9466 2.00000
62 -14.7382 2.00000
63 -14.7049 2.00000
64 -14.6766 2.00000
65 -14.3789 2.00000
66 -14.2904 2.00000
67 -14.2509 2.00000
68 -14.1805 2.00000
69 -14.1513 2.00000
70 -14.1306 2.00000
71 -14.0417 2.00000
72 -13.9876 2.00000
73 -13.9423 2.00000
74 -13.9326 2.00000
75 -13.8827 2.00000
76 -13.8232 2.00000
77 -13.6644 2.00000
78 -13.5945 2.00000
79 -13.4446 2.00000
80 -13.3338 2.00000
81 -12.9973 2.00000
82 -12.8731 2.00000
83 -12.8469 2.00000
84 -12.7427 2.00000
85 -12.6137 2.00000
86 -12.5236 2.00000
87 -12.5116 2.00000
88 -12.4564 2.00000
89 -12.4003 2.00000
90 -12.2404 2.00000
91 -12.1296 2.00000
92 -11.9598 2.00000
93 -11.9231 2.00000
94 -11.6987 2.00000
95 -11.6657 2.00000
96 -11.5735 2.00000
97 -11.4185 2.00000
98 -11.4040 2.00000
99 -11.2731 2.00000
100 -11.1649 2.00000
101 -11.1282 2.00000
102 -11.0240 2.00000
103 -10.9975 2.00000
104 -10.9532 2.00000
105 -10.9325 2.00000
106 -10.8540 2.00000
107 -10.7909 2.00000
108 -10.6434 2.00000
109 -10.6080 2.00000
110 -10.5233 2.00000
111 -10.4998 2.00000
112 -10.4814 2.00000
113 -10.3732 2.00000
114 -10.3309 2.00000
115 -10.2886 2.00000
116 -10.2273 2.00000
117 -10.2198 2.00000
118 -10.1569 2.00000
119 -10.1350 2.00000
120 -10.0566 2.00000
121 -10.0074 2.00000
122 -9.9597 2.00000
123 -9.8733 2.00000
124 -9.7520 2.00000
125 -9.6654 2.00000
126 -9.5258 2.00000
127 -9.4235 2.00000
128 -9.3716 2.00000
129 -9.2790 2.00000
130 -9.1707 2.00000
131 -9.1331 2.00000
132 -9.0718 2.00000
133 -9.0540 2.00000
134 -8.9974 2.00000
135 -8.9030 2.00000
136 -8.8130 2.00000
137 -8.7708 2.00000
138 -8.7537 2.00000
139 -8.7391 2.00000
140 -8.6602 2.00000
141 -8.6510 2.00000
142 -8.4206 2.00000
143 -8.3557 2.00000
144 -8.3019 2.00000
145 -8.2351 2.00000
146 -8.0974 2.00000
147 -8.0609 2.00000
148 -8.0346 2.00000
149 -7.9731 2.00000
150 -7.8630 2.00000
151 -7.8191 2.00000
152 -7.8017 2.00000
153 -7.7532 2.00000
154 -7.7419 2.00000
155 -7.6714 2.00000
156 -7.6266 2.00000
157 -7.5818 2.00000
158 -7.5258 2.00000
159 -7.4848 2.00000
160 -7.3797 2.00000
161 -7.3449 2.00000
162 -7.2999 2.00000
163 -7.2562 2.00000
164 -7.1695 2.00000
165 -7.1484 2.00000
166 -7.1115 2.00000
167 -7.0946 2.00000
168 -7.0763 2.00000
169 -7.0717 2.00000
170 -7.0586 2.00000
171 -7.0042 2.00000
172 -6.9834 2.00000
173 -6.9701 2.00000
174 -6.9591 2.00000
175 -6.9186 2.00000
176 -6.8874 2.00000
177 -6.8662 2.00000
178 -6.8437 2.00000
179 -6.8084 2.00000
180 -6.7763 2.00000
181 -6.7662 2.00000
182 -6.7494 2.00000
183 -6.6993 2.00000
184 -6.6918 2.00000
185 -6.6421 2.00000
186 -6.6369 2.00000
187 -6.6126 2.00000
188 -6.5913 2.00000
189 -6.5397 2.00000
190 -6.5267 2.00000
191 -6.4733 2.00000
192 -6.4322 2.00000
193 -6.4123 2.00000
194 -6.3904 2.00000
195 -6.3510 2.00000
196 -6.3329 2.00000
197 -6.3285 2.00000
198 -6.3109 2.00000
199 -6.2896 2.00000
200 -6.2438 2.00000
201 -6.2257 2.00000
202 -6.1827 2.00000
203 -6.1471 2.00000
204 -6.1329 2.00000
205 -6.1020 2.00000
206 -6.0738 2.00000
207 -6.0634 2.00000
208 -6.0546 2.00000
209 -6.0045 2.00000
210 -5.9834 2.00000
211 -5.9605 2.00000
212 -5.9493 2.00000
213 -5.9040 2.00000
214 -5.8960 2.00000
215 -5.8684 2.00000
216 -5.8607 2.00000
217 -5.8444 2.00000
218 -5.8190 2.00000
219 -5.8063 2.00000
220 -5.7764 2.00000
221 -5.7527 2.00000
222 -5.7242 2.00000
223 -5.7072 2.00000
224 -5.6625 2.00000
225 -5.6422 2.00000
226 -5.6329 2.00000
227 -5.5916 2.00000
228 -5.5717 2.00000
229 -5.5265 2.00000
230 -5.5017 2.00000
231 -5.4860 2.00000
232 -5.4702 2.00000
233 -5.4655 2.00000
234 -5.4148 2.00000
235 -5.4068 2.00000
236 -5.3512 2.00000
237 -5.3269 2.00000
238 -5.3073 2.00000
239 -5.2796 2.00000
240 -5.2582 2.00000
241 -5.2352 2.00000
242 -5.2075 2.00000
243 -5.1873 2.00000
244 -5.1569 2.00000
245 -5.1332 2.00000
246 -5.1246 2.00000
247 -5.0699 2.00000
248 -5.0541 2.00000
249 -5.0443 2.00000
250 -5.0284 2.00000
251 -5.0082 2.00000
252 -4.9607 2.00000
253 -4.9277 2.00000
254 -4.9171 2.00000
255 -4.8863 2.00000
256 -4.8653 2.00000
257 -4.8014 2.00000
258 -4.7899 2.00000
259 -4.7706 2.00000
260 -4.7356 2.00000
261 -4.7226 2.00000
262 -4.6820 2.00000
263 -4.6473 2.00000
264 -4.5984 2.00000
265 -4.5808 2.00000
266 -4.5154 2.00000
267 -4.4408 2.00000
268 -4.3498 2.00000
269 -4.2921 2.00000
270 -4.2707 2.00000
271 -4.2482 2.00000
272 -4.1004 2.00000
273 -4.0981 2.00000
274 -4.0634 2.00000
275 -4.0354 2.00000
276 -3.9484 2.00000
277 -3.9432 2.00000
278 -3.8202 2.00000
279 -3.7649 2.00000
280 -3.6581 2.00000
281 -3.5597 2.00000
282 -3.5190 2.00000
283 -3.4113 2.00000
284 -3.3990 2.00000
285 -3.3719 2.00000
286 -3.3548 2.00000
287 -3.2190 2.00000
288 -3.0910 2.00000
289 -3.0138 2.00000
290 -2.9396 2.00000
291 -2.8884 2.00000
292 -2.8580 2.00000
293 -2.8271 2.00000
294 -2.8220 2.00000
295 -2.8019 2.00000
296 -2.7656 2.00000
297 -2.7361 2.00000
298 -2.7055 2.00000
299 -2.6960 2.00000
300 -2.6339 2.00000
301 -2.5887 2.00000
302 -2.5790 2.00000
303 -2.5505 2.00000
304 -2.5142 2.00000
305 -2.4653 2.00000
306 -2.4443 2.00000
307 -2.4244 2.00000
308 -2.3420 2.00000
309 -2.3272 2.00000
310 -2.3265 2.00000
311 -2.3057 2.00000
312 -2.2749 2.00000
313 -2.2553 2.00000
314 -2.2385 2.00000
315 -2.1892 2.00000
316 -2.1703 2.00000
317 -2.1395 2.00000
318 -2.0287 2.00000
319 -1.9401 2.00000
320 -1.8904 2.00000
321 -1.8508 2.00000
322 -1.8160 2.00000
323 -1.8020 2.00000
324 -1.7668 2.00000
325 -1.7560 2.00000
326 -1.7437 2.00000
327 -1.7289 2.00000
328 -1.6974 2.00000
329 -1.6426 2.00000
330 -1.5987 2.00000
331 -1.5909 2.00000
332 -1.5170 2.00000
333 -1.5015 2.00000
334 -1.4520 2.00000
335 -1.4462 2.00000
336 -1.4223 2.00000
337 -1.4027 2.00000
338 -1.3635 2.00000
339 -1.3449 2.00000
340 -1.2733 2.00000
341 -1.1585 2.00000
342 -0.8474 2.00201
343 -0.6750 2.03980
344 -0.5958 2.07024
345 -0.5000 1.97709
346 -0.4786 1.91086
347 0.5324 -0.00000
348 0.6365 -0.00000
349 0.8315 -0.00000
350 0.8903 -0.00000
351 1.0713 -0.00000
352 1.1940 -0.00000
353 1.6528 -0.00000
354 1.6744 -0.00000
355 1.8238 -0.00000
356 1.8461 -0.00000
357 1.8952 -0.00000
358 1.9612 -0.00000
359 1.9756 -0.00000
360 2.1605 -0.00000
361 2.2218 -0.00000
362 2.7310 -0.00000
363 2.9683 -0.00000
364 3.0678 -0.00000
365 3.0787 -0.00000
366 3.1265 -0.00000
367 3.2200 -0.00000
368 3.2447 -0.00000
369 3.2772 -0.00000
370 3.3581 -0.00000
371 3.3697 -0.00000
372 3.4128 -0.00000
373 3.4378 -0.00000
374 3.5301 -0.00000
375 3.6020 -0.00000
376 3.6033 -0.00000
377 3.6411 -0.00000
378 3.6688 -0.00000
379 3.7451 -0.00000
380 3.8355 -0.00000
381 3.8724 -0.00000
382 4.0472 -0.00000
383 4.1235 -0.00000
384 4.2296 -0.00000
385 4.4535 -0.00000
386 4.6177 -0.00000
387 4.6451 -0.00000
388 4.6778 -0.00000
389 4.7056 -0.00000
390 4.7262 -0.00000
391 4.7795 -0.00000
392 4.8089 -0.00000
393 4.8516 -0.00000
394 4.8785 -0.00000
395 4.9246 -0.00000
396 4.9943 0.00000
397 5.0139 0.00000
398 5.0382 0.00000
399 5.0602 0.00000
400 5.0833 0.00000
401 5.1067 0.00000
402 5.1526 0.00000
403 5.1616 0.00000
404 5.1914 0.00000
405 5.2789 0.00000
406 5.3083 0.00000
407 5.4410 0.00000
408 5.4874 0.00000
409 5.5340 0.00000
410 5.5937 0.00000
411 5.6738 0.00000
412 5.7400 0.00000
413 5.7723 0.00000
414 5.8675 0.00000
415 5.9480 0.00000
416 6.0158 0.00000
417 6.0588 0.00000
418 6.1583 0.00000
419 6.2129 0.00000
420 6.2440 0.00000
421 6.2880 0.00000
422 6.3449 0.00000
423 6.3968 0.00000
424 6.4306 0.00000
425 6.4456 0.00000
426 6.4984 0.00000
427 6.5851 0.00000
428 6.6332 0.00000
429 6.6630 0.00000
430 6.7409 0.00000
431 6.7742 0.00000
432 6.7917 0.00000
433 6.8032 0.00000
434 6.8546 0.00000
435 6.8626 0.00000
436 6.9208 0.00000
437 6.9528 0.00000
438 6.9846 0.00000
439 7.0050 0.00000
440 7.0548 0.00000
441 7.0727 0.00000
442 7.1014 0.00000
443 7.1456 0.00000
444 7.2033 0.00000
445 7.2080 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.121 -4.355 -0.448 -0.027 -0.316 -0.105 -0.003 -0.071
-4.355 2.231 0.283 0.049 0.242 0.067 0.002 0.046
-0.448 0.283 1.880 -0.203 0.250 0.203 -0.040 0.036
-0.027 0.049 -0.203 1.399 0.205 -0.040 0.119 0.027
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-0.071 0.046 0.036 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3851.47682 -38.76469 -2967.59292 -192.28383 2250.27898 1108.33170
Hartree 5953.88311 9576.51352 6513.38554 -323.04993 1148.00612 199.96049
E(xc) -2772.87699 -2775.02228 -2772.46034 1.04531 5.77522 4.87119
Local -10740.08324-18272.40909-12240.61045 543.46420 -3327.12518 -1228.78720
n-local -1260.25297 -1259.00641 -1258.47141 -8.13718 -0.10995 -5.11703
augment 137.00994 139.30667 140.78723 -0.40318 2.29489 0.23223
Kinetic 11610.53626 11711.14929 11663.45712 -19.43203 -80.27941 -75.26520
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4431814 -13.4154373 -16.6876843 1.2033618 -1.1593385 4.2261805
in kB -12.1492384 -8.8372685 -10.9928244 0.7927011 -0.7637012 2.7839489
external PRESSURE = -10.6597771 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.822E+01 0.578E+01 0.607E+02 -.323E-12 -.144E-11 0.224E-11 -.823E+01 -.581E+01 -.607E+02 -.790E-02 -.240E-01 -.194E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58721 5.95314 11.87651 -0.004196 -0.008668 0.004361
0.28755 6.64615 12.47076 0.013979 0.003500 0.009154
0.38108 7.91892 11.88906 0.000307 -0.012015 0.008392
12.77320 8.03609 10.85681 0.001325 -0.006932 0.008747
1.30923 8.85857 12.32274 0.009123 -0.013356 0.012117
2.12401 8.43983 13.36834 -0.011327 0.000627 -0.008836
2.04523 7.15710 0.45905 -0.004929 -0.000302 -0.002721
1.12979 6.20944 0.01749 -0.008369 0.003332 -0.002858
2.89674 7.12312 1.67496 -0.001390 0.011082 -0.006190
3.02270 9.26726 0.73755 -0.008907 -0.026797 -0.000201
3.65796 9.01475 3.10507 0.004689 0.008351 0.016874
4.59282 10.03704 3.25249 0.002304 0.007143 0.009354
4.67419 10.74478 4.45276 -0.007261 -0.003355 0.006333
3.81547 10.40764 5.49756 0.001632 0.002250 -0.011391
2.88309 9.37207 5.35645 0.004240 0.008610 0.002660
2.80403 8.67658 4.16400 -0.005049 0.005290 0.020792
4.46204 12.20041 7.01946 0.006156 0.004449 0.003778
5.85050 12.29906 7.04519 0.004021 -0.011542 -0.000525
6.43680 0.02301 7.61692 -0.002664 0.013897 0.008157
5.62995 1.03220 8.14440 0.000178 0.004968 0.005829
4.23667 0.94080 8.07502 0.020575 -0.008752 -0.001498
3.65852 13.22312 7.50876 -0.009101 0.013098 0.008880
7.17905 2.04741 9.84868 -0.010174 0.015373 0.004732
7.29864 3.41621 10.42135 0.008559 0.005323 0.015145
6.34380 4.23357 9.80834 0.005364 -0.021731 -0.003745
5.66376 3.44105 8.76231 0.000747 0.006761 0.002766
6.13620 5.56189 10.16551 0.006912 0.012544 0.009143
7.00406 6.03990 11.13889 -0.009164 -0.006831 -0.015006
7.98077 5.23104 11.72583 -0.007209 0.021138 0.000886
8.15261 3.88828 11.41210 -0.002032 -0.019314 -0.010840
8.83335 6.08277 12.58074 0.014239 0.002779 0.012654
7.19646 7.43178 11.62547 -0.002731 0.012688 -0.000140
9.26563 8.53572 12.56162 -0.008481 0.000939 -0.001812
10.26965 8.47552 0.06319 -0.007724 -0.004559 -0.009366
11.26763 9.43983 0.08233 -0.001243 -0.005099 0.007987
11.24291 10.48843 12.63780 0.011947 0.005312 0.007281
10.20915 10.59181 11.70791 0.007565 0.009198 -0.001909
9.22150 9.61397 11.66338 -0.001766 -0.013874 -0.001163
12.59852 11.92277 0.42040 -0.001121 -0.001430 0.006168
0.46612 12.05081 0.79994 0.011177 -0.004388 -0.010941
0.78186 12.44210 2.10666 0.012208 0.004335 -0.001593
13.22004 12.73925 2.99676 0.000311 -0.003200 0.010895
11.88660 12.71565 2.56487 0.005566 0.006019 0.001635
11.57099 12.29374 1.29005 -0.001448 -0.000856 -0.001049
12.56171 12.25602 5.28825 0.003615 0.006786 -0.004456
12.61461 12.96906 6.56894 -0.000650 -0.002221 0.000325
0.20299 0.48010 6.50754 -0.004363 0.000579 0.015648
0.68777 0.53352 5.08426 0.021475 0.012738 -0.011474
0.62527 1.16410 7.64457 0.005516 0.001264 -0.001107
13.32410 0.96148 8.79235 0.007190 0.003478 -0.012236
12.15508 0.20603 8.76179 -0.004099 0.002676 0.016499
11.78726 12.83062 7.67153 0.008661 0.001392 -0.008933
11.45414 0.31594 10.05243 0.017310 0.006638 -0.013421
0.05094 1.48698 10.20807 0.003792 -0.016479 0.005692
11.92300 1.46407 12.21810 0.004476 -0.000771 -0.011083
10.57381 1.47329 12.61812 0.007462 -0.000316 -0.000496
10.21182 1.91556 0.41823 0.003783 0.000672 0.006903
11.18567 2.38119 1.30333 -0.005076 -0.002980 -0.009404
12.52999 2.34816 0.92751 -0.003834 0.001883 0.008213
12.90013 1.88053 13.14125 -0.001403 0.001264 0.006517
9.79174 3.36857 3.06157 -0.014227 0.006157 0.001705
8.84163 4.00606 2.25662 0.003433 -0.004489 -0.006777
7.76996 4.68163 2.84493 0.006344 -0.002727 -0.006630
7.63911 4.72354 4.23057 -0.021109 0.013173 0.009216
8.58530 4.07132 5.03348 -0.000056 0.003272 -0.003500
9.65122 3.39294 4.45693 0.003715 -0.002576 0.000277
5.40046 5.34237 5.39123 0.012671 0.013814 -0.000567
5.12530 6.48058 6.34120 -0.012081 0.001763 0.008061
6.23509 7.33400 6.33684 0.003686 -0.015723 -0.020112
7.17757 6.85044 5.30637 -0.005486 0.001724 0.000430
6.38521 8.40709 7.21093 -0.008371 0.006758 0.011082
5.31765 8.60773 8.07356 0.007420 0.000181 -0.007280
4.16239 7.82431 8.02926 0.004836 0.006677 0.005360
4.03330 6.72871 7.17324 -0.000930 -0.009046 -0.010060
3.16435 8.44096 8.94769 0.003678 -0.003370 -0.003530
5.12259 9.70207 9.05336 -0.015977 -0.013648 -0.005488
3.06136 10.72572 10.02620 0.008089 0.002068 0.002815
1.69912 10.88000 9.74766 0.010856 -0.003212 0.001257
1.02883 12.04695 10.10101 0.005670 0.000948 0.003682
1.73281 13.12348 10.64725 -0.012345 0.003233 -0.007093
3.06149 12.92865 11.03684 -0.002773 0.001525 -0.000316
3.71957 11.73248 10.75365 -0.010190 -0.005288 -0.002248
1.50126 3.63536 10.05408 -0.006286 0.001079 -0.001551
0.10130 3.05961 10.21502 0.003700 -0.008042 -0.015627
12.57363 3.57858 9.22897 -0.000524 0.006266 -0.009008
12.97008 4.27643 8.13988 -0.015405 0.004048 -0.003648
0.90692 4.50117 7.85682 -0.000975 -0.000704 -0.003247
1.86556 4.16692 8.75046 -0.000355 0.000831 -0.011061
11.07695 5.82746 7.92406 -0.008608 -0.001586 0.018942
10.87077 6.95227 7.00915 0.008769 -0.018307 -0.012025
11.51488 6.66588 5.79627 -0.002264 0.004225 -0.001077
12.30167 5.42144 5.98316 -0.004620 -0.001576 0.006079
11.39032 7.49168 4.68200 -0.003152 -0.004874 0.000428
10.63265 8.63766 4.89931 -0.006635 0.012360 0.000481
10.11159 8.97051 6.15192 0.007737 -0.009669 -0.013127
10.18926 8.13451 7.25258 -0.003078 0.004244 0.005366
9.33500 10.21748 6.02911 -0.020922 0.020908 0.019429
10.09982 9.62234 3.92214 -0.007240 0.001125 0.027227
8.61282 11.64852 4.14813 0.002897 -0.005436 -0.000789
7.81673 11.53297 3.00442 0.001343 -0.001355 0.004645
7.02124 12.60255 2.59358 -0.004641 0.004838 0.002162
7.02420 0.38694 3.33982 -0.008994 -0.010146 -0.014930
7.86250 0.51425 4.45216 0.007012 0.001558 0.007513
8.65858 12.85913 4.85133 -0.005952 -0.002139 -0.008609
5.57562 1.73870 1.94045 0.006633 -0.004212 0.010760
4.38496 2.46326 2.04338 0.014623 -0.005656 0.002387
3.74140 2.86627 0.87650 -0.002685 0.004630 -0.000922
4.26586 2.54040 13.09287 -0.001222 -0.005272 0.003390
5.45268 1.81233 13.01435 0.006967 -0.003094 0.000790
6.12821 1.41896 0.69822 -0.000433 -0.000714 -0.006340
12.05255 6.84543 10.95708 -0.000340 0.002351 -0.000948
3.40309 8.43977 1.83063 -0.009317 -0.016009 -0.025455
6.19564 2.14105 8.82884 -0.003772 -0.001034 0.004544
8.39774 7.42066 12.37865 0.006457 0.002116 0.005222
13.39808 12.95074 4.39553 0.002631 -0.000378 -0.000630
12.28150 1.04944 10.90210 -0.001654 0.000090 0.001640
6.71080 5.59926 4.88322 -0.010079 0.002539 0.004446
3.76686 9.60446 9.49146 -0.002259 -0.004161 -0.002523
12.04588 4.99252 7.33014 0.002141 -0.005825 0.002385
9.30982 10.53211 4.66747 -0.003068 0.005633 -0.009875
3.77603 11.02950 6.72067 0.004945 -0.006870 -0.017165
12.15538 4.83472 12.12620 0.004394 0.011689 -0.003021
12.53698 8.93864 10.06608 -0.003434 -0.000276 -0.004979
3.09125 6.19374 2.44322 0.001865 -0.002506 0.004482
3.33220 10.43976 0.59826 0.006670 0.004535 0.001058
12.27504 11.43047 12.63306 -0.003059 -0.003017 -0.005515
7.74742 1.02799 10.19877 -0.000869 -0.003846 0.002163
4.81045 3.82024 7.97143 0.001311 -0.006466 -0.003074
9.75286 5.72097 13.29742 -0.008760 0.005738 -0.006785
6.48489 8.40288 11.41460 0.018759 -0.014221 0.001706
10.94087 2.75712 2.61571 0.008106 -0.004732 -0.003252
11.94974 11.22460 5.04505 -0.000281 -0.000800 -0.001203
1.52104 1.26752 4.58464 -0.011102 -0.016286 0.006833
10.33790 13.26768 10.29397 -0.010314 -0.007359 0.003463
2.26591 3.71746 11.02172 0.007771 0.000093 0.002835
1.23203 1.00756 10.85227 0.002254 -0.009824 -0.004404
4.70269 4.39284 5.10232 -0.006166 -0.006230 -0.004372
8.17281 7.41154 4.86889 0.000326 -0.002111 -0.002955
2.02708 8.03759 9.16233 -0.005188 -0.002444 0.000236
5.93372 10.54410 9.39114 -0.001134 0.002657 0.001785
6.19618 1.45785 3.14519 -0.003761 0.003172 -0.014996
10.52421 5.62244 9.00381 0.012636 0.002477 -0.019516
13.05204 4.85760 5.20603 -0.006803 0.004642 0.004618
8.77880 10.83374 6.93565 0.011423 -0.009991 -0.017391
10.24173 9.64268 2.71478 0.001051 0.005634 -0.022719
1.35323 9.86613 11.91600 -0.000036 0.000153 -0.003915
1.03026 5.22488 0.47497 -0.001594 -0.000299 0.002989
5.23215 10.30935 2.41546 -0.000860 -0.005033 0.002292
5.38392 11.56367 4.55387 0.001155 -0.001698 -0.002393
2.20139 9.15410 6.17888 -0.004275 0.001805 0.003513
2.06010 7.88961 4.04208 0.002333 0.003350 0.000979
6.49105 11.49186 6.69737 -0.002058 0.001965 -0.001813
7.52084 0.07668 7.70223 -0.000017 0.002775 0.004395
3.61616 1.72427 8.50307 -0.000974 0.006268 0.006963
2.58117 13.08122 7.50656 -0.005519 -0.001507 -0.000395
5.37833 6.18380 9.69213 0.000604 -0.001952 -0.005502
8.92931 3.27798 11.87329 -0.006601 0.004477 0.005754
10.28480 7.67278 0.79236 0.000994 0.006284 -0.006743
12.04306 9.39461 0.84504 0.006559 0.006939 0.007545
10.17025 11.43508 11.02170 0.004319 0.005366 -0.004458
8.41930 9.70113 10.93152 0.004971 0.001711 -0.006550
1.26466 11.79377 0.10426 0.004796 -0.000482 0.001120
1.82333 12.47279 2.42847 -0.000821 0.000996 -0.000462
11.08726 13.00506 3.24688 0.008746 -0.001420 -0.005796
10.53200 12.22516 0.97100 0.006279 0.000272 -0.002241
1.49344 1.82091 7.61612 -0.004367 -0.007796 0.000476
10.92084 12.16766 7.70129 -0.005005 0.000157 -0.004430
9.80662 1.09950 11.94255 0.001485 0.000910 -0.001208
9.16488 1.87323 0.71657 -0.000925 -0.000848 0.002246
13.28916 2.66375 1.64482 0.004552 0.001226 0.001072
0.48685 1.84025 12.88531 0.002785 0.001137 -0.001532
8.97500 4.04326 1.17911 -0.001338 -0.001384 -0.002432
7.05088 5.21210 2.21900 -0.002612 -0.000032 0.001275
8.49198 4.12000 6.12071 -0.001610 0.003840 0.003423
10.40253 2.89335 5.07009 0.004447 -0.001659 0.004504
7.25940 9.05764 7.22344 0.001583 -0.000594 -0.004151
3.13725 6.11249 7.15064 0.001004 0.003942 0.001529
1.12721 10.07970 9.28562 -0.004769 0.000400 -0.000208
13.43083 12.07027 9.93840 -0.009696 0.008187 -0.002281
3.58793 0.32898 11.55207 0.002771 -0.002146 0.005788
4.75854 11.61321 11.04793 0.001773 -0.010273 0.000106
13.24554 3.35625 11.22626 -0.005394 0.010477 0.014327
11.51798 3.41055 9.43671 -0.000193 0.005113 -0.002121
1.17617 4.97132 6.91069 0.000886 -0.002373 -0.003244
2.91706 4.38493 8.56866 0.003275 -0.007575 -0.004286
11.82371 7.24193 3.71289 -0.006778 0.003259 0.000551
9.74087 8.37891 8.21559 -0.007923 0.003424 0.005773
7.79479 10.59334 2.45252 0.001138 0.007438 0.005944
6.36566 12.48576 1.73189 0.001834 0.004351 0.003920
7.84680 1.45072 5.00530 -0.000602 0.002929 0.002611
9.29009 12.95493 5.73189 0.005553 -0.001608 0.010578
3.99783 2.71477 3.03170 0.000308 0.003971 0.003460
2.82108 3.44760 0.95162 0.002142 -0.000122 0.000460
5.87059 1.53056 12.04739 -0.006213 0.001491 0.009427
7.06753 0.87231 0.62273 -0.010790 0.003184 0.001611
11.27111 6.59322 10.34384 -0.006493 -0.004951 -0.001918
3.74454 2.85846 12.19239 -0.003441 -0.000172 -0.001231
-----------------------------------------------------------------------------------
total drift: -0.019005 -0.052673 0.032378
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4221699452 eV
energy without entropy= -1428.4701029619 energy(sigma->0) = -1428.43814762
d Force = 0.1058929E-03[-0.408E-04, 0.253E-03] d Energy = 0.1153336E-03-0.944E-05
d Force = 0.1877289E+01[ 0.188E+01, 0.188E+01] d Ewald = 0.1877289E+01 0.197E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1596858E-03 (-0.6012871E-02)
number of electron 692.0000014 magnetization
augmentation part 29.5159822 magnetization
free energy = -0.142842233000E+04 energy without entropy= -0.142847029578E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1017096E-03 (-0.1347111E-03)
number of electron 692.0000014 magnetization
augmentation part 29.5161435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9210
0.9210
free energy = -0.142842243171E+04 energy without entropy= -0.142847047725E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 884
total energy-change (2. order) : 0.9158233E-05 (-0.3921897E-05)
number of electron 692.0000014 magnetization
augmentation part 29.5161435 magnetization
free energy = -0.142842242255E+04 energy without entropy= -0.142847044941E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1062 2 -55.1911 3 -55.2102 4 -57.1283 5 -55.0492
6 -55.2571 7 -55.2725 8 -55.1581 9 -57.1958 10 -57.2187
11 -55.3104 12 -54.3923 13 -54.2755 14 -55.8253 15 -54.3308
16 -54.4445 17 -55.6373 18 -54.2192 19 -54.3160 20 -55.3587
21 -54.3726 22 -54.2073 23 -57.3765 24 -55.4884 25 -55.4853
26 -57.4228 27 -55.3883 28 -55.4946 29 -55.4599 30 -55.3080
31 -57.3544 32 -57.4042 33 -55.2731 34 -54.0770 35 -54.0296
36 -55.3909 37 -53.8418 38 -54.1040 39 -55.5328 40 -54.0999
41 -54.2680 42 -55.2157 43 -54.2280 44 -54.0850 45 -57.2670
46 -55.2929 47 -55.3726 48 -57.2590 49 -55.2404 50 -55.4473
51 -55.2128 52 -55.1596 53 -56.9025 54 -57.4590 55 -55.3328
56 -54.1625 57 -54.2524 58 -55.6575 59 -54.1359 60 -54.2308
61 -55.9376 62 -54.3394 63 -54.5184 64 -55.3615 65 -54.6276
66 -54.4705 67 -57.1769 68 -55.3481 69 -55.3508 70 -57.2400
71 -55.1918 72 -55.2950 73 -55.3403 74 -55.2732 75 -57.2841
76 -57.1312 77 -55.2662 78 -54.1304 79 -54.1848 80 -55.7102
81 -54.0941 82 -54.1484 83 -56.4148 84 -54.9835 85 -54.9770
86 -55.9980 87 -55.1486 88 -54.5870 89 -57.8277 90 -55.5565
91 -55.5651 92 -57.6787 93 -55.3729 94 -55.3994 95 -55.3797
96 -55.3592 97 -57.3048 98 -57.2505 99 -55.4020 100 -54.4989
101 -54.3848 102 -55.8141 103 -54.2657 104 -54.4768 105 -55.4134
106 -53.7413 107 -53.8063 108 -53.6053 109 -53.9356 110 -54.0029
111 -70.2338 112 -70.5683 113 -70.8595 114 -70.8207 115 -70.6476
116 -70.5303 117 -70.5525 118 -70.6535 119 -71.1435 120 -70.7549
121 -77.2254 122 -75.8006 123 -75.7728 124 -75.9012 125 -75.9588
126 -76.8215 127 -76.0520 128 -76.1451 129 -76.1002 130 -76.1103
131 -77.2662 132 -76.0483 133 -75.8948 134 -75.4870 135 -75.7219
136 -77.1648 137 -75.8096 138 -75.9780 139 -75.9736 140 -75.8415
141 -77.0793 142 -76.6548 143 -76.4051 144 -76.0211 145 -75.9431
146 -37.9114 147 -38.0672 148 -37.5805 149 -37.5903 150 -37.7166
151 -37.7264 152 -37.4487 153 -37.4641 154 -37.7168 155 -37.6151
156 -38.3667 157 -38.1690 158 -37.2356 159 -37.3740 160 -36.9258
161 -37.2427 162 -37.2933 163 -37.3814 164 -37.5346 165 -37.3954
166 -38.2451 167 -38.0777 168 -37.2023 169 -37.6779 170 -37.3714
171 -37.3985 172 -37.5775 173 -37.6837 174 -37.9962 175 -37.8297
176 -38.1349 177 -38.2249 178 -37.2338 179 -37.6409 180 -37.3332
181 -37.1614 182 -37.8365 183 -38.0669 184 -38.1510 185 -37.7132
186 -38.2902 187 -38.3286 188 -37.6590 189 -37.6967 190 -37.5548
191 -37.7741 192 -36.8330 193 -37.0002 194 -37.2914 195 -37.5316
196 -39.8167 197 -36.7725
E-fermi : -0.3414 XC(G=0): -7.3937 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9476 2.00000
2 -22.6568 2.00000
3 -22.6270 2.00000
4 -22.5935 2.00000
5 -22.5811 2.00000
6 -22.5308 2.00000
7 -22.5071 2.00000
8 -22.4916 2.00000
9 -22.4209 2.00000
10 -22.3977 2.00000
11 -22.3566 2.00000
12 -22.3525 2.00000
13 -22.3109 2.00000
14 -22.2446 2.00000
15 -22.1824 2.00000
16 -22.0562 2.00000
17 -22.0402 2.00000
18 -21.9332 2.00000
19 -21.8834 2.00000
20 -21.8502 2.00000
21 -21.8384 2.00000
22 -21.8153 2.00000
23 -21.7567 2.00000
24 -21.6974 2.00000
25 -21.4594 2.00000
26 -20.2411 2.00000
27 -19.9070 2.00000
28 -19.8444 2.00000
29 -19.8337 2.00000
30 -19.7330 2.00000
31 -19.6955 2.00000
32 -19.6878 2.00000
33 -19.6597 2.00000
34 -19.6175 2.00000
35 -19.3409 2.00000
36 -18.1250 2.00000
37 -18.0569 2.00000
38 -17.9305 2.00000
39 -17.8936 2.00000
40 -17.7050 2.00000
41 -17.2441 2.00000
42 -17.0905 2.00000
43 -17.0725 2.00000
44 -16.9314 2.00000
45 -16.8577 2.00000
46 -16.8010 2.00000
47 -16.7248 2.00000
48 -16.6464 2.00000
49 -16.5482 2.00000
50 -16.3534 2.00000
51 -15.9791 2.00000
52 -15.9091 2.00000
53 -15.8181 2.00000
54 -15.7085 2.00000
55 -15.5762 2.00000
56 -15.3219 2.00000
57 -15.2366 2.00000
58 -15.2072 2.00000
59 -15.0312 2.00000
60 -14.9620 2.00000
61 -14.9467 2.00000
62 -14.7382 2.00000
63 -14.7048 2.00000
64 -14.6761 2.00000
65 -14.3790 2.00000
66 -14.2901 2.00000
67 -14.2506 2.00000
68 -14.1802 2.00000
69 -14.1510 2.00000
70 -14.1305 2.00000
71 -14.0415 2.00000
72 -13.9872 2.00000
73 -13.9418 2.00000
74 -13.9314 2.00000
75 -13.8822 2.00000
76 -13.8225 2.00000
77 -13.6641 2.00000
78 -13.5940 2.00000
79 -13.4444 2.00000
80 -13.3335 2.00000
81 -12.9975 2.00000
82 -12.8726 2.00000
83 -12.8467 2.00000
84 -12.7427 2.00000
85 -12.6134 2.00000
86 -12.5233 2.00000
87 -12.5115 2.00000
88 -12.4565 2.00000
89 -12.4000 2.00000
90 -12.2401 2.00000
91 -12.1296 2.00000
92 -11.9596 2.00000
93 -11.9226 2.00000
94 -11.6978 2.00000
95 -11.6667 2.00000
96 -11.5733 2.00000
97 -11.4182 2.00000
98 -11.4035 2.00000
99 -11.2731 2.00000
100 -11.1645 2.00000
101 -11.1283 2.00000
102 -11.0239 2.00000
103 -10.9972 2.00000
104 -10.9529 2.00000
105 -10.9317 2.00000
106 -10.8540 2.00000
107 -10.7912 2.00000
108 -10.6438 2.00000
109 -10.6080 2.00000
110 -10.5232 2.00000
111 -10.4993 2.00000
112 -10.4815 2.00000
113 -10.3729 2.00000
114 -10.3308 2.00000
115 -10.2883 2.00000
116 -10.2274 2.00000
117 -10.2197 2.00000
118 -10.1567 2.00000
119 -10.1349 2.00000
120 -10.0568 2.00000
121 -10.0071 2.00000
122 -9.9594 2.00000
123 -9.8729 2.00000
124 -9.7515 2.00000
125 -9.6651 2.00000
126 -9.5256 2.00000
127 -9.4231 2.00000
128 -9.3715 2.00000
129 -9.2789 2.00000
130 -9.1705 2.00000
131 -9.1323 2.00000
132 -9.0714 2.00000
133 -9.0530 2.00000
134 -8.9971 2.00000
135 -8.9030 2.00000
136 -8.8127 2.00000
137 -8.7709 2.00000
138 -8.7539 2.00000
139 -8.7389 2.00000
140 -8.6596 2.00000
141 -8.6502 2.00000
142 -8.4206 2.00000
143 -8.3559 2.00000
144 -8.3020 2.00000
145 -8.2352 2.00000
146 -8.0976 2.00000
147 -8.0611 2.00000
148 -8.0349 2.00000
149 -7.9730 2.00000
150 -7.8632 2.00000
151 -7.8188 2.00000
152 -7.8013 2.00000
153 -7.7528 2.00000
154 -7.7418 2.00000
155 -7.6712 2.00000
156 -7.6259 2.00000
157 -7.5818 2.00000
158 -7.5258 2.00000
159 -7.4848 2.00000
160 -7.3794 2.00000
161 -7.3447 2.00000
162 -7.2999 2.00000
163 -7.2560 2.00000
164 -7.1696 2.00000
165 -7.1482 2.00000
166 -7.1116 2.00000
167 -7.0944 2.00000
168 -7.0761 2.00000
169 -7.0712 2.00000
170 -7.0582 2.00000
171 -7.0037 2.00000
172 -6.9829 2.00000
173 -6.9699 2.00000
174 -6.9591 2.00000
175 -6.9183 2.00000
176 -6.8871 2.00000
177 -6.8661 2.00000
178 -6.8437 2.00000
179 -6.8081 2.00000
180 -6.7763 2.00000
181 -6.7658 2.00000
182 -6.7492 2.00000
183 -6.6993 2.00000
184 -6.6916 2.00000
185 -6.6420 2.00000
186 -6.6367 2.00000
187 -6.6123 2.00000
188 -6.5911 2.00000
189 -6.5395 2.00000
190 -6.5266 2.00000
191 -6.4730 2.00000
192 -6.4321 2.00000
193 -6.4122 2.00000
194 -6.3904 2.00000
195 -6.3512 2.00000
196 -6.3329 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3851.81161 -40.48792 -2966.76318 -192.44801 2250.33146 1108.45440
Hartree 5953.61898 9575.29388 6513.67448 -323.20452 1148.17265 200.22702
E(xc) -2772.85971 -2775.00680 -2772.43937 1.04571 5.77498 4.87147
Local -10739.50013-18269.54651-12241.68214 543.78199 -3327.37167 -1229.21836
n-local -1260.22119 -1258.97234 -1258.44937 -8.13289 -0.10742 -5.11162
augment 137.01150 139.30973 140.79000 -0.40407 2.29615 0.23295
Kinetic 11610.40068 11711.08565 11663.27976 -19.45724 -80.27502 -75.26814
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.5439288 -13.5067716 -16.7722749 1.1809704 -1.1788710 4.1877309
in kB -12.2156046 -8.8974340 -11.0485475 0.7779510 -0.7765680 2.7586206
external PRESSURE = -10.7205287 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.479E+02 0.296E+02 0.118E+02 -.538E+02 -.296E+02 -.127E+02 0.589E+01 0.369E-01 0.846E+00 -.439E-04 0.290E-03 0.664E-04
-.455E+02 -.329E+02 -.473E+02 0.483E+02 0.372E+02 0.501E+02 -.280E+01 -.428E+01 -.279E+01 -.141E-03 0.547E-03 -.576E-03
-.679E+02 -.692E+01 -.522E+02 0.737E+02 0.624E+01 0.538E+02 -.575E+01 0.669E+00 -.156E+01 0.442E-05 0.128E-02 -.419E-03
0.575E+01 -.260E+02 -.577E+02 -.744E+01 0.277E+02 0.629E+02 0.169E+01 -.164E+01 -.520E+01 -.732E-04 -.170E-03 -.372E-03
0.733E+02 0.114E+02 -.339E+00 -.791E+02 -.122E+02 0.149E+01 0.573E+01 0.807E+00 -.115E+01 -.103E-03 -.186E-03 0.889E-04
-.335E+02 -.268E+02 0.655E+02 0.350E+02 0.293E+02 -.707E+02 -.150E+01 -.244E+01 0.518E+01 -.199E-03 0.374E-03 0.209E-03
-.412E+02 -.183E+02 0.141E+02 0.469E+02 0.194E+02 -.151E+02 -.576E+01 -.112E+01 0.100E+01 0.299E-03 0.194E-03 0.489E-03
-.407E+02 0.214E+02 0.632E+02 0.430E+02 -.227E+02 -.685E+02 -.232E+01 0.135E+01 0.525E+01 0.466E-03 -.103E-03 0.435E-03
0.242E+02 -.179E+02 -.570E+02 -.266E+02 0.192E+02 0.622E+02 0.239E+01 -.138E+01 -.523E+01 0.242E-03 0.504E-04 0.388E-04
0.227E+02 0.497E+02 0.547E+02 -.228E+02 -.547E+02 -.577E+02 0.547E-01 0.504E+01 0.299E+01 0.973E-05 0.709E-03 0.262E-04
0.379E+02 0.218E+02 0.611E+02 -.414E+02 -.224E+02 -.658E+02 0.353E+01 0.640E+00 0.463E+01 0.857E-03 0.522E-04 0.363E-03
0.116E+00 -.454E+02 -.373E+02 -.233E+00 0.505E+02 0.403E+02 0.116E+00 -.507E+01 -.295E+01 -.895E-04 -.318E-03 -.613E-03
-.278E+02 -.337E+02 -.466E+02 0.312E+02 0.342E+02 0.514E+02 -.334E+01 -.502E+00 -.477E+01 -.204E-03 -.346E-03 -.534E-03
0.380E+02 -.156E+02 -.443E+02 -.401E+02 0.170E+02 0.496E+02 0.208E+01 -.138E+01 -.534E+01 -.105E-03 -.122E-02 0.248E-04
0.437E+02 -.288E+02 -.178E+02 -.486E+02 0.318E+02 0.182E+02 0.483E+01 -.309E+01 -.421E+00 -.274E-04 -.602E-03 0.111E-03
-.144E+02 0.262E+02 0.247E+02 0.166E+02 -.277E+02 -.297E+02 -.221E+01 0.153E+01 0.506E+01 0.405E-03 0.242E-03 0.537E-03
-.399E+02 0.358E+02 0.207E+02 0.449E+02 -.387E+02 -.211E+02 -.496E+01 0.290E+01 0.461E+00 0.812E-04 -.949E-04 0.662E-03
0.565E+02 0.231E+01 0.321E+02 -.621E+02 -.416E+01 -.365E+02 0.557E+01 0.184E+01 0.434E+01 -.273E-03 -.201E-03 -.617E-03
0.899E+01 -.175E+02 0.176E+02 -.119E+02 0.193E+02 -.224E+02 0.292E+01 -.179E+01 0.486E+01 0.472E-03 0.675E-04 0.686E-04
-----------------------------------------------------------------------------------------------
0.826E+01 0.578E+01 0.608E+02 -.751E-12 0.148E-11 0.639E-13 -.828E+01 -.588E+01 -.607E+02 0.502E-02 0.360E-01 0.153E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58678 5.95286 11.87653 0.007786 0.001296 0.008863
0.28754 6.64596 12.47100 0.001170 -0.000552 0.001226
0.38109 7.91857 11.88920 -0.002002 -0.010140 0.005564
12.77301 8.03566 10.85685 0.004353 0.002196 0.006909
1.30937 8.85828 12.32284 0.000546 -0.010282 0.001330
2.12389 8.43963 13.36829 -0.004258 -0.003095 -0.000123
2.04506 7.15692 0.45918 -0.004990 -0.001266 -0.001199
1.12959 6.20927 0.01776 -0.007150 0.000622 -0.000129
2.89664 7.12292 1.67501 0.000172 0.009629 -0.003427
3.02274 9.26691 0.73737 -0.004118 -0.014856 0.001514
3.65789 9.01474 3.10527 0.002742 0.004327 0.010352
4.59291 10.03696 3.25241 -0.001825 0.002355 0.010329
4.67421 10.74468 4.45254 -0.015516 -0.004833 0.020249
3.81525 10.40763 5.49759 0.004902 0.003235 -0.017851
2.88270 9.37201 5.35651 0.010351 0.016084 0.002683
2.80374 8.67651 4.16409 0.000830 0.009769 0.018065
4.46214 12.20067 7.01976 -0.002269 -0.004600 -0.000046
5.85053 12.29903 7.04535 0.006302 -0.001008 0.004409
6.43694 0.02313 7.61713 -0.000590 0.009416 0.006757
5.63005 1.03222 8.14466 0.002885 0.004671 0.005614
4.23679 0.94082 8.07523 0.013576 -0.001496 0.003870
3.65843 13.22325 7.50914 -0.003628 0.010762 0.007447
7.17898 2.04752 9.84921 -0.009132 0.003275 0.004036
7.29853 3.41624 10.42169 0.008384 0.003606 0.014604
6.34394 4.23345 9.80837 0.003445 0.002543 0.004115
5.66402 3.44117 8.76243 0.001931 -0.000356 0.000765
6.13644 5.56224 10.16552 0.002204 -0.003628 -0.002099
7.00416 6.04024 11.13877 -0.006020 -0.001785 -0.011195
7.98076 5.23153 11.72592 -0.004758 0.001281 -0.002267
8.15237 3.88828 11.41238 0.000078 -0.002123 -0.001780
8.83334 6.08308 12.58092 0.004947 0.004477 0.006700
7.19651 7.43225 11.62543 0.004460 0.000400 0.001423
9.26589 8.53588 12.56144 -0.006294 0.000357 0.001217
10.26985 8.47572 0.06322 -0.006859 0.000259 -0.011301
11.26786 9.44017 0.08244 -0.004549 -0.010042 0.008938
11.24333 10.48858 12.63777 0.007525 0.005548 0.001750
10.20965 10.59199 11.70766 0.002748 -0.001070 0.000449
9.22184 9.61397 11.66304 0.003035 -0.006834 -0.002594
12.59901 11.92279 0.42032 0.002385 -0.001308 0.004235
0.46667 12.05081 0.79992 0.009105 -0.003362 -0.007848
0.78245 12.44218 2.10672 0.008404 0.003624 -0.004872
13.22050 12.73924 2.99675 0.001391 -0.003357 0.010074
11.88708 12.71576 2.56482 0.007644 0.004960 -0.001419
11.57154 12.29385 1.28997 -0.000132 -0.000542 -0.002043
12.56192 12.25608 5.28814 0.000808 0.002665 -0.004221
12.61477 12.96913 6.56887 0.004042 0.000657 -0.003282
0.20325 0.48012 6.50761 -0.002572 -0.001005 0.009843
0.68831 0.53350 5.08421 0.004296 -0.001095 0.001629
0.62562 1.16405 7.64459 0.003909 -0.000588 -0.000365
13.32436 0.96137 8.79228 0.005933 0.003749 -0.006645
12.15519 0.20610 8.76182 -0.000453 0.002262 0.007166
11.78740 12.83083 7.67131 0.003632 0.001800 -0.001790
11.45428 0.31608 10.05226 0.000285 0.001529 -0.005821
0.05116 1.48683 10.20806 0.003715 -0.013793 0.006706
11.92305 1.46408 12.21807 0.004642 -0.001538 -0.011438
10.57397 1.47322 12.61810 -0.000385 0.000110 0.002902
10.21197 1.91546 0.41833 -0.001602 -0.001692 0.004304
11.18572 2.38116 1.30340 -0.003780 -0.002437 -0.007205
12.53007 2.34815 0.92761 -0.002544 0.000810 0.005419
12.90018 1.88052 13.14124 0.002062 0.002402 0.008973
9.79162 3.36865 3.06151 -0.008898 0.002174 0.003014
8.84161 4.00590 2.25650 -0.001582 -0.001202 -0.006900
7.76992 4.68154 2.84475 0.002502 -0.001237 -0.003453
7.63885 4.72361 4.23051 -0.013924 0.010966 0.002270
8.58522 4.07154 5.03342 -0.002287 0.003702 -0.000843
9.65111 3.39309 4.45682 0.001790 -0.000859 0.003492
5.40020 5.34233 5.39099 0.005582 0.003436 -0.005790
5.12505 6.48048 6.34095 -0.011627 0.000804 0.005878
6.23490 7.33381 6.33647 -0.001793 -0.002617 -0.005921
7.17720 6.85037 5.30619 -0.000893 0.006032 -0.000874
6.38493 8.40710 7.21085 -0.002920 -0.000495 0.001104
5.31749 8.60770 8.07348 0.004604 -0.000619 -0.007474
4.16218 7.82439 8.02920 0.006836 -0.005195 -0.005143
4.03313 6.72861 7.17297 -0.006184 -0.002108 -0.001858
3.16433 8.44079 8.94764 -0.001062 -0.004214 -0.001206
5.12238 9.70189 9.05334 -0.006094 -0.007348 -0.004451
3.06130 10.72530 10.02625 -0.001025 0.004810 0.001274
1.69894 10.87973 9.74765 0.012026 -0.003302 0.001715
1.02879 12.04696 10.10093 0.002348 -0.007706 0.000166
1.73277 13.12334 10.64718 -0.000253 0.002167 -0.002642
3.06156 12.92828 11.03699 -0.007330 -0.003722 -0.001841
3.71949 11.73192 10.75377 -0.003817 -0.001573 0.002171
1.50128 3.63546 10.05382 -0.004677 -0.002411 0.002585
0.10143 3.05954 10.21484 0.000337 -0.004985 -0.008635
12.57366 3.57870 9.22892 -0.000088 0.004039 -0.008877
12.96981 4.27645 8.13971 -0.002106 0.002130 -0.000550
0.90698 4.50096 7.85657 -0.010636 -0.000562 -0.007200
1.86556 4.16671 8.75019 -0.000965 0.001653 -0.013489
11.07687 5.82749 7.92410 -0.001738 0.000701 0.003204
10.87058 6.95200 7.00894 -0.001803 -0.003042 -0.006053
11.51455 6.66571 5.79617 -0.000638 0.004306 -0.010617
12.30145 5.42127 5.98298 -0.005631 -0.002130 0.009094
11.38992 7.49160 4.68181 -0.005701 -0.003033 0.003861
10.63228 8.63777 4.89922 0.000344 0.002825 -0.003613
10.11142 8.97048 6.15173 0.002379 -0.007702 -0.000336
10.18890 8.13452 7.25245 0.005493 -0.007225 -0.000924
9.33489 10.21770 6.02936 -0.008552 0.005345 0.000964
10.09965 9.62252 3.92235 -0.007119 0.005271 0.003689
8.61271 11.64865 4.14835 0.001227 -0.007593 -0.005398
7.81656 11.53307 3.00457 0.003372 0.002763 0.008519
7.02109 12.60278 2.59368 -0.005164 -0.003801 -0.002748
7.02413 0.38700 3.33981 -0.007545 0.002275 -0.004189
7.86261 0.51435 4.45235 0.000822 0.004143 0.003143
8.65858 12.85923 4.85156 -0.002312 -0.000875 -0.003427
5.57559 1.73896 1.94056 0.005748 -0.002683 0.002499
4.38495 2.46363 2.04342 0.013578 -0.003471 -0.001478
3.74123 2.86651 0.87643 -0.000064 0.003537 0.000349
4.26559 2.54043 13.09275 -0.002186 -0.005628 0.004032
5.45246 1.81230 13.01419 0.003620 -0.000952 0.003732
6.12803 1.41909 0.69804 -0.003923 0.001433 0.001708
12.05218 6.84525 10.95716 0.000887 0.000096 0.002487
3.40308 8.43959 1.83064 -0.010369 -0.015579 -0.022598
6.19575 2.14102 8.82916 -0.002979 0.000722 0.005980
8.39784 7.42093 12.37874 0.004871 0.005413 0.003342
13.39843 12.95065 4.39549 0.004162 0.000651 0.000880
12.28142 1.04942 10.90209 0.008074 0.001895 -0.001118
6.71069 5.59942 4.88297 -0.021132 -0.007588 0.003786
3.76680 9.60427 9.49140 -0.003747 -0.005063 -0.001298
12.04569 4.99254 7.33030 0.005537 -0.005058 -0.009746
9.30975 10.53225 4.66762 -0.004319 0.007605 -0.010071
3.77580 11.02966 6.72070 0.007812 -0.003350 -0.016801
12.15514 4.83451 12.12619 0.000186 0.006057 -0.002537
12.53701 8.93835 10.06603 -0.002825 -0.006227 -0.001843
3.09131 6.19344 2.44320 0.000618 0.001996 0.000419
3.33254 10.43949 0.59784 0.004536 -0.007227 0.001128
12.27547 11.43043 12.63281 0.001030 0.001046 0.001630
7.74722 1.02797 10.19954 -0.005714 0.004417 0.001491
4.81098 3.82025 7.97128 -0.001076 -0.003111 -0.006436
9.75251 5.72120 13.29775 -0.000495 0.003022 0.000909
6.48497 8.40316 11.41470 0.013677 -0.005011 0.000643
10.94084 2.75713 2.61580 0.007584 -0.004586 -0.004258
11.94980 11.22462 5.04503 0.002974 0.004219 -0.000869
1.52146 1.26724 4.58481 0.004369 -0.005360 -0.001511
10.33776 13.26790 10.29382 0.001936 -0.002046 -0.001444
2.26606 3.71758 11.02140 0.006732 0.000930 0.001910
1.23241 1.00743 10.85228 -0.005455 -0.005988 -0.006323
4.70224 4.39270 5.10198 0.005505 0.008559 -0.001620
8.17239 7.41160 4.86882 0.003284 0.000717 -0.005109
2.02711 8.03727 9.16252 -0.002369 -0.002352 0.000443
5.93376 10.54385 9.39114 -0.006296 -0.001936 0.000744
6.19606 1.45824 3.14530 0.002587 -0.004923 -0.015207
10.52438 5.62269 9.00368 0.002806 0.000033 -0.000631
13.05175 4.85734 5.20582 -0.010197 0.005293 0.007272
8.77896 10.83374 6.93568 0.001383 0.001799 -0.000451
10.24163 9.64317 2.71471 -0.000632 0.004451 -0.003104
1.35329 9.86582 11.91581 0.000666 -0.002217 -0.002288
1.02987 5.22468 0.47522 -0.000898 0.001343 0.003037
5.23230 10.30897 2.41545 0.000654 -0.004245 -0.000361
5.38384 11.56350 4.55380 0.003969 0.001151 -0.002249
2.20103 9.15429 6.17889 -0.006674 0.000566 0.005901
2.05995 7.88957 4.04220 -0.000404 0.000566 -0.000391
6.49109 11.49201 6.69757 -0.000486 -0.001868 -0.003606
7.52114 0.07698 7.70238 -0.005586 0.001775 0.004011
3.61626 1.72457 8.50324 0.002915 0.001529 0.005039
2.58112 13.08124 7.50699 -0.005981 -0.001329 -0.000375
5.37847 6.18401 9.69191 0.003224 -0.003187 -0.003971
8.92886 3.27804 11.87404 -0.007422 0.004497 0.004721
10.28485 7.67306 0.79251 0.000952 0.006735 -0.006977
12.04313 9.39508 0.84535 0.006156 0.006771 0.006910
10.17071 11.43514 11.02142 0.005150 0.007174 -0.005830
8.41959 9.70106 10.93102 0.008880 0.001781 -0.003634
1.26519 11.79381 0.10433 0.006425 -0.001026 -0.000401
1.82391 12.47301 2.42850 -0.000731 0.000668 -0.000275
11.08775 13.00529 3.24673 0.007784 -0.001173 -0.004698
10.53265 12.22533 0.97083 0.003599 0.000342 -0.002669
1.49389 1.82071 7.61627 -0.004111 -0.007568 0.000294
10.92077 12.16809 7.70109 -0.003979 0.000336 -0.005033
9.80651 1.09948 11.94259 0.005122 0.001789 0.000527
9.16491 1.87290 0.71683 0.003921 -0.000569 0.000408
13.28927 2.66365 1.64496 0.003819 0.001048 0.000065
0.48699 1.84025 12.88529 -0.000312 0.001183 -0.000880
8.97492 4.04302 1.17901 -0.001007 -0.001455 -0.003678
7.05077 5.21199 2.21876 -0.000761 -0.001432 0.002298
8.49181 4.12035 6.12077 -0.000464 0.003322 -0.000751
10.40235 2.89356 5.07009 0.005376 -0.002020 0.004408
7.25929 9.05759 7.22337 -0.001146 -0.002169 -0.004123
3.13693 6.11242 7.15051 0.003957 0.005564 0.001074
1.12696 10.07929 9.28568 -0.003354 0.003980 0.001354
13.43071 12.07027 9.93823 -0.006573 0.008373 -0.001691
3.58796 0.32846 11.55250 0.002967 -0.002345 0.005437
4.75860 11.61232 11.04814 -0.004380 -0.008756 -0.001067
13.24562 3.35638 11.22627 -0.003106 0.008034 0.008385
11.51801 3.41095 9.43671 -0.000946 0.004125 -0.000747
1.17604 4.97088 6.91019 0.001526 -0.003400 -0.001183
2.91699 4.38453 8.56822 0.006029 -0.007244 -0.004543
11.82336 7.24200 3.71267 -0.007276 0.002916 0.001111
9.74075 8.37889 8.21553 -0.008975 0.004095 0.006696
7.79486 10.59345 2.45273 0.000172 0.006436 0.004834
6.36546 12.48584 1.73191 0.003416 0.005308 0.006407
7.84690 1.45088 5.00553 -0.000709 0.000940 0.000907
9.29032 12.95490 5.73225 0.001075 -0.001515 0.004740
3.99791 2.71542 3.03167 0.000155 0.003938 0.003971
2.82089 3.44789 0.95159 0.003790 -0.000990 0.000235
5.87027 1.53049 12.04726 -0.005655 0.000745 0.008087
7.06726 0.87252 0.62261 -0.007245 0.000989 0.000888
11.27080 6.59301 10.34393 -0.007333 -0.004608 -0.002997
3.74411 2.85832 12.19223 -0.002394 -0.000636 0.000587
-----------------------------------------------------------------------------------
total drift: -0.020275 -0.055141 0.034489
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4224225489 eV
energy without entropy= -1428.4704494117 energy(sigma->0) = -1428.43843150
d Force = 0.2466572E-03[ 0.159E-03, 0.334E-03] d Energy = 0.2526037E-03-0.595E-05
d Force = 0.1228283E+01[ 0.123E+01, 0.123E+01] d Ewald = 0.1228282E+01 0.548E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000253 1 .order -0.000247 -0.000334 -0.000159
(g-gl).g = 0.161E-02 g.g = 0.156E-02 gl.gl = 0.149E-02
g(Force) = 0.156E-02 g(Stress)= 0.000E+00 ortho =-0.133E-03
gamma = 1.07937
trial = 0.23533
opt step = 0.44985 (harmonic = 0.44985) maximal distance =0.00147574
next E = -1428.422489 (d E = -0.00032)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.2332506E-04 (-0.4914031E-02)
number of electron 692.0000014 magnetization
augmentation part 29.5154324 magnetization
free energy = -0.142842240838E+04 energy without entropy= -0.142847047001E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.7354697E-04 (-0.1037499E-03)
number of electron 692.0000014 magnetization
augmentation part 29.5155462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0010
1.0010
free energy = -0.142842248193E+04 energy without entropy= -0.142847059395E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) : 0.6741822E-05 (-0.3503712E-05)
number of electron 692.0000014 magnetization
augmentation part 29.5155462 magnetization
free energy = -0.142842247519E+04 energy without entropy= -0.142847058178E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1069 2 -55.1907 3 -55.2099 4 -57.1284 5 -55.0487
6 -55.2565 7 -55.2721 8 -55.1575 9 -57.1951 10 -57.2179
11 -55.3100 12 -54.3919 13 -54.2752 14 -55.8251 15 -54.3304
16 -54.4442 17 -55.6374 18 -54.2196 19 -54.3165 20 -55.3586
21 -54.3729 22 -54.2076 23 -57.3760 24 -55.4884 25 -55.4855
26 -57.4226 27 -55.3887 28 -55.4944 29 -55.4600 30 -55.3082
31 -57.3543 32 -57.4047 33 -55.2732 34 -54.0772 35 -54.0297
36 -55.3910 37 -53.8420 38 -54.1044 39 -55.5330 40 -54.1002
41 -54.2683 42 -55.2160 43 -54.2284 44 -54.0854 45 -57.2670
46 -55.2930 47 -55.3726 48 -57.2597 49 -55.2404 50 -55.4475
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3852.11688 -42.05900 -2966.00612 -192.59766 2250.37956 1108.56575
Hartree 5953.40168 9574.20187 6513.92164 -323.33977 1148.31192 200.46137
E(xc) -2772.84303 -2774.99171 -2772.41937 1.04598 5.77476 4.87151
Local -10739.00054-18266.96605-12242.63487 544.06121 -3327.58660 -1229.60537
n-local -1260.18941 -1258.94122 -1258.42962 -8.12649 -0.10702 -5.10608
augment 137.01160 139.31103 140.79061 -0.40489 2.29746 0.23332
Kinetic 11610.28887 11711.03331 11663.12832 -19.47968 -80.27524 -75.27293
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6301668 -13.5942358 -16.8318614 1.1586996 -1.2051528 4.1475650
in kB -12.2724129 -8.9550500 -11.0877995 0.7632803 -0.7938809 2.7321618
external PRESSURE = -10.7717541 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.565E+02 0.231E+01 0.321E+02 -.621E+02 -.416E+01 -.364E+02 0.557E+01 0.184E+01 0.434E+01 -.288E-03 -.229E-03 -.572E-03
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-----------------------------------------------------------------------------------------------
0.831E+01 0.585E+01 0.608E+02 0.313E-12 -.277E-12 -.515E-12 -.833E+01 -.593E+01 -.608E+02 0.505E-02 0.300E-01 0.118E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58639 5.95260 11.87655 0.019104 0.011311 0.012917
0.28752 6.64579 12.47121 -0.010645 -0.004564 -0.006346
0.38111 7.91826 11.88932 -0.004657 -0.008468 0.002418
12.77284 8.03527 10.85689 0.007928 0.011416 0.004313
1.30950 8.85802 12.32293 -0.008620 -0.006778 -0.009304
2.12378 8.43944 13.36823 0.002242 -0.007027 0.008611
2.04489 7.15675 0.45930 -0.004487 -0.001830 -0.000483
1.12941 6.20911 0.01800 -0.006071 -0.001873 0.001919
2.89655 7.12274 1.67506 0.002053 0.008457 -0.000801
3.02277 9.26659 0.73721 0.000493 -0.002575 0.003327
3.65783 9.01473 3.10546 0.000265 0.000015 0.003372
4.59300 10.03689 3.25235 -0.006425 -0.002050 0.011938
4.67423 10.74459 4.45234 -0.023908 -0.007209 0.032686
3.81506 10.40763 5.49761 0.008007 0.004070 -0.023801
2.88235 9.37195 5.35656 0.017570 0.023271 0.002291
2.80347 8.67645 4.16417 0.006292 0.013362 0.015117
4.46222 12.20091 7.02003 -0.009949 -0.013982 -0.003691
5.85055 12.29901 7.04550 0.008452 0.008975 0.008694
6.43707 0.02324 7.61733 0.001082 0.005014 0.005072
5.63013 1.03223 8.14490 0.005570 0.004613 0.006001
4.23691 0.94084 8.07542 0.007318 0.005741 0.008245
3.65834 13.22336 7.50948 0.001024 0.008398 0.006269
7.17891 2.04762 9.84969 -0.007495 -0.008459 0.003048
7.29843 3.41627 10.42200 0.008972 0.002382 0.013660
6.34406 4.23334 9.80840 0.000649 0.025191 0.010894
5.66426 3.44129 8.76254 0.002731 -0.007074 -0.001106
6.13666 5.56256 10.16553 -0.002517 -0.019139 -0.012253
7.00425 6.04056 11.13866 -0.003269 0.002580 -0.007240
7.98074 5.23197 11.72599 -0.002803 -0.015654 -0.005553
8.15214 3.88829 11.41263 0.002567 0.013956 0.006042
8.83333 6.08335 12.58108 -0.003719 0.006229 0.001108
7.19655 7.43268 11.62540 0.011879 -0.011041 0.003225
9.26614 8.53603 12.56128 -0.004569 -0.000207 0.004373
10.27003 8.47589 0.06325 -0.005303 0.005038 -0.012174
11.26807 9.44048 0.08255 -0.007281 -0.015982 0.009992
11.24371 10.48871 12.63773 0.002673 0.006056 -0.003165
10.21010 10.59216 11.70744 -0.001940 -0.010729 0.002988
9.22216 9.61397 11.66273 0.007783 0.000640 -0.003481
12.59945 11.92281 0.42025 0.005672 -0.001789 0.001966
0.46717 12.05082 0.79990 0.006866 -0.001590 -0.004668
0.78300 12.44224 2.10677 0.003992 0.002935 -0.008728
13.22092 12.73923 2.99674 0.002268 -0.003687 0.009377
11.88752 12.71586 2.56478 0.008629 0.004210 -0.004260
11.57205 12.29396 1.28989 0.000422 -0.000434 -0.003104
12.56212 12.25614 5.28804 -0.002035 -0.001875 -0.003812
12.61491 12.96919 6.56880 0.007548 0.002799 -0.006534
0.20349 0.48013 6.50768 -0.001504 -0.002383 0.004338
0.68880 0.53348 5.08416 -0.012668 -0.014432 0.014117
0.62594 1.16400 7.64461 0.002393 -0.001468 -0.000130
13.32460 0.96127 8.79222 0.005075 0.004652 -0.001749
12.15529 0.20617 8.76185 0.002207 0.001006 -0.001870
11.78752 12.83103 7.67110 0.000709 0.003505 0.006182
11.45442 0.31620 10.05211 -0.016077 -0.003690 0.001233
0.05136 1.48669 10.20805 0.003369 -0.011127 0.007320
11.92310 1.46410 12.21804 0.004986 -0.002117 -0.011613
10.57411 1.47315 12.61807 -0.006953 0.001008 0.006651
10.21210 1.91537 0.41842 -0.005800 -0.004136 0.001392
11.18577 2.38113 1.30346 -0.002530 -0.001761 -0.005051
12.53014 2.34814 0.92770 -0.001606 -0.000121 0.002591
12.90022 1.88052 13.14123 0.005019 0.003481 0.011363
9.79151 3.36872 3.06145 -0.003870 -0.001601 0.004306
8.84159 4.00576 2.25638 -0.006201 0.002232 -0.006903
7.76989 4.68146 2.84459 -0.000756 0.000261 -0.000196
7.63862 4.72368 4.23046 -0.007595 0.009086 -0.005172
8.58515 4.07174 5.03336 -0.004916 0.004870 0.001156
9.65102 3.39323 4.45673 -0.000052 0.000495 0.006681
5.39997 5.34230 5.39077 -0.001638 -0.007350 -0.009827
5.12482 6.48039 6.34071 -0.009804 0.000410 0.005075
6.23473 7.33363 6.33613 -0.007210 0.009710 0.008112
7.17686 6.85031 5.30604 0.003957 0.009936 -0.002479
6.38468 8.40710 7.21078 0.002148 -0.007864 -0.008079
5.31734 8.60768 8.07341 0.002271 -0.001623 -0.007519
4.16199 7.82446 8.02914 0.009120 -0.016797 -0.014960
4.03298 6.72851 7.17272 -0.010352 0.004073 0.004902
3.16432 8.44063 8.94760 -0.005947 -0.005268 0.000857
5.12218 9.70173 9.05333 0.001705 -0.001060 -0.003016
3.06126 10.72491 10.02629 -0.008822 0.007814 0.000864
1.69878 10.87949 9.74764 0.014215 -0.002023 0.002606
1.02876 12.04697 10.10087 -0.000432 -0.016041 -0.003050
1.73274 13.12321 10.64711 0.011173 0.001100 0.001433
3.06162 12.92794 11.03712 -0.011183 -0.007165 -0.004299
3.71942 11.73140 10.75388 0.001419 0.003741 0.005823
1.50130 3.63555 10.05358 -0.002948 -0.005435 0.006614
0.10155 3.05947 10.21468 -0.002961 -0.002251 -0.001952
12.57369 3.57880 9.22888 -0.000803 0.001521 -0.008074
12.96956 4.27646 8.13955 0.010708 0.000716 0.002627
0.90703 4.50077 7.85634 -0.019877 0.000163 -0.010413
1.86556 4.16652 8.74994 -0.000937 0.003118 -0.016130
11.07679 5.82752 7.92414 0.004874 0.003226 -0.012008
10.87040 6.95175 7.00874 -0.011321 0.011954 -0.000099
11.51424 6.66555 5.79609 0.002148 0.004761 -0.019615
12.30124 5.42111 5.98281 -0.006427 -0.002858 0.011719
11.38956 7.49153 4.68163 -0.007204 -0.000725 0.007827
10.63194 8.63787 4.89913 0.007883 -0.006963 -0.007172
10.11126 8.97046 6.15155 -0.002054 -0.005742 0.011584
10.18857 8.13452 7.25234 0.013639 -0.018503 -0.006804
9.33479 10.21791 6.02958 0.003494 -0.009724 -0.017166
10.09951 9.62268 3.92255 -0.006757 0.009195 -0.019436
8.61260 11.64877 4.14855 -0.000310 -0.009410 -0.010043
7.81640 11.53316 3.00470 0.005328 0.006831 0.012038
7.02095 12.60299 2.59377 -0.005288 -0.012084 -0.007293
7.02408 0.38704 3.33979 -0.005813 0.013852 0.006239
7.86270 0.51444 4.45252 -0.005468 0.006223 -0.002411
8.65859 12.85931 4.85178 0.001113 0.000041 0.000950
5.57557 1.73920 1.94066 0.004314 -0.001955 -0.005891
4.38495 2.46396 2.04345 0.012560 -0.002985 -0.005782
3.74107 2.86673 0.87637 0.002581 0.001908 0.001387
4.26535 2.54047 13.09264 -0.002562 -0.005935 0.004900
5.45226 1.81227 13.01404 0.000240 0.001589 0.006507
6.12787 1.41922 0.69788 -0.007465 0.003503 0.010156
12.05185 6.84509 10.95724 0.002905 -0.001572 0.005378
3.40308 8.43943 1.83065 -0.011573 -0.014969 -0.020104
6.19584 2.14100 8.82945 -0.002555 0.002435 0.006977
8.39792 7.42118 12.37882 0.003941 0.008595 0.001765
13.39876 12.95056 4.39546 0.005085 0.001972 0.002270
12.28135 1.04941 10.90208 0.017228 0.003642 -0.003615
6.71058 5.59957 4.88274 -0.031071 -0.017005 0.003668
3.76676 9.60409 9.49134 -0.004869 -0.005961 -0.000179
12.04553 4.99255 7.33045 0.008445 -0.004341 -0.021076
9.30969 10.53238 4.66776 -0.005813 0.009608 -0.010139
3.77558 11.02980 6.72073 0.011472 0.000208 -0.017612
12.15493 4.83431 12.12618 -0.003812 -0.000569 -0.001262
12.53704 8.93808 10.06600 -0.001957 -0.012691 0.003074
3.09136 6.19316 2.44318 -0.000335 0.004974 -0.001421
3.33285 10.43924 0.59746 0.001122 -0.018703 0.002613
12.27586 11.43040 12.63258 0.004230 0.005139 0.007979
7.74704 1.02795 10.20024 -0.008823 0.010874 -0.000325
4.81146 3.82026 7.97114 -0.003859 -0.000929 -0.008169
9.75220 5.72140 13.29805 0.007562 0.000386 0.006482
6.48505 8.40342 11.41478 0.007689 0.004474 -0.001026
10.94082 2.75714 2.61589 0.007113 -0.004580 -0.005638
11.94984 11.22463 5.04501 0.006363 0.009983 -0.000129
1.52184 1.26698 4.58496 0.018508 0.006837 -0.010650
10.33763 13.26810 10.29368 0.014104 0.002024 -0.005510
2.26620 3.71769 11.02111 0.005111 0.001256 0.000425
1.23275 1.00732 10.85230 -0.012739 -0.002546 -0.008227
4.70183 4.39257 5.10166 0.015991 0.020449 0.001565
8.17200 7.41166 4.86875 0.006978 0.002309 -0.006237
2.02714 8.03697 9.16270 -0.000801 -0.001443 -0.000049
5.93380 10.54363 9.39114 -0.012286 -0.006479 -0.000784
6.19595 1.45859 3.14540 0.008894 -0.012557 -0.014396
10.52454 5.62291 9.00357 -0.006767 -0.002895 0.017036
13.05149 4.85711 5.20563 -0.012228 0.006344 0.010001
8.77910 10.83373 6.93572 -0.009018 0.013521 0.016516
10.24153 9.64361 2.71464 -0.002558 0.003083 0.015969
1.35334 9.86554 11.91563 0.001121 -0.004582 -0.000669
1.02951 5.22449 0.47546 -0.000204 0.002589 0.003113
5.23244 10.30861 2.41545 0.001947 -0.003500 -0.002794
5.38376 11.56334 4.55375 0.006394 0.003666 -0.002065
2.20071 9.15447 6.17889 -0.008875 -0.000593 0.008258
2.05982 7.88954 4.04230 -0.003083 -0.002223 -0.001605
6.49112 11.49214 6.69775 0.000835 -0.005244 -0.005234
7.52142 0.07725 7.70252 -0.010725 0.000820 0.003633
3.61635 1.72484 8.50341 0.006447 -0.002885 0.003190
2.58108 13.08125 7.50737 -0.006366 -0.001145 -0.000479
5.37859 6.18421 9.69170 0.005467 -0.004496 -0.002493
8.92846 3.27809 11.87473 -0.008090 0.004648 0.003670
10.28490 7.67331 0.79265 0.000859 0.007239 -0.007327
12.04320 9.39551 0.84563 0.005796 0.006483 0.006388
10.17113 11.43520 11.02116 0.005705 0.008933 -0.007034
8.41986 9.70100 10.93055 0.012393 0.001892 -0.000667
1.26568 11.79385 0.10439 0.008032 -0.001663 -0.002053
1.82444 12.47321 2.42852 -0.000305 0.000288 0.000021
11.08820 13.00550 3.24659 0.006959 -0.001130 -0.003880
10.53324 12.22550 0.97067 0.001416 0.000360 -0.002867
1.49429 1.82052 7.61641 -0.003867 -0.007126 0.000106
10.92071 12.16849 7.70091 -0.002918 0.000465 -0.005471
9.80642 1.09946 11.94263 0.008453 0.002627 0.002199
9.16494 1.87260 0.71707 0.008582 -0.000213 -0.001421
13.28937 2.66356 1.64510 0.003103 0.000903 -0.000872
0.48712 1.84026 12.88528 -0.003229 0.001220 -0.000216
8.97484 4.04280 1.17893 -0.000743 -0.001465 -0.004820
7.05067 5.21189 2.21853 0.000915 -0.002676 0.003304
8.49166 4.12067 6.12083 0.000569 0.002751 -0.004744
10.40219 2.89374 5.07008 0.006018 -0.002292 0.004221
7.25919 9.05754 7.22332 -0.003942 -0.003959 -0.004080
3.13665 6.11235 7.15039 0.006672 0.007033 0.000767
1.12673 10.07891 9.28573 -0.002002 0.007322 0.002746
13.43060 12.07026 9.93807 -0.003560 0.008508 -0.001047
3.58799 0.32799 11.55289 0.002964 -0.002644 0.004879
4.75865 11.61151 11.04832 -0.010262 -0.007228 -0.002303
13.24569 3.35649 11.22627 -0.001009 0.005693 0.002618
11.51803 3.41131 9.43671 -0.001772 0.003116 0.000566
1.17593 4.97048 6.90974 0.002100 -0.004141 0.000764
2.91693 4.38416 8.56783 0.008498 -0.006763 -0.004616
11.82305 7.24206 3.71246 -0.007622 0.002676 0.001725
9.74064 8.37887 8.21546 -0.009811 0.004686 0.007576
7.79491 10.59355 2.45292 -0.000671 0.005698 0.003906
6.36527 12.48592 1.73193 0.005128 0.006184 0.008855
7.84699 1.45103 5.00573 -0.000917 -0.000933 -0.000747
9.29053 12.95488 5.73257 -0.003076 -0.001485 -0.000691
3.99799 2.71601 3.03165 -0.000060 0.003786 0.004559
2.82071 3.44816 0.95156 0.005151 -0.001812 0.000078
5.86997 1.53043 12.04714 -0.005049 0.000050 0.006816
7.06702 0.87271 0.62250 -0.004178 -0.001008 0.000316
11.27052 6.59282 10.34400 -0.008389 -0.004338 -0.004220
3.74372 2.85818 12.19209 -0.001370 -0.000999 0.002264
-----------------------------------------------------------------------------------
total drift: -0.014628 -0.053550 0.032900
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4224751873 eV
energy without entropy= -1428.4705817760 energy(sigma->0) = -1428.43851072
d Force = 0.6059819E-04[-0.240E-04, 0.145E-03] d Energy = 0.5263832E-04 0.796E-05
d Force = 0.1119278E+01[ 0.112E+01, 0.112E+01] d Ewald = 0.1119278E+01 0.174E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1837069E-03 (-0.6906516E-02)
number of electron 692.0000013 magnetization
augmentation part 29.5152259 magnetization
free energy = -0.142842266564E+04 energy without entropy= -0.142847070341E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1051477E-03 (-0.1391609E-03)
number of electron 692.0000013 magnetization
augmentation part 29.5153190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0097
1.0097
free energy = -0.142842277078E+04 energy without entropy= -0.142847080836E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 916
total energy-change (2. order) : 0.8238683E-05 (-0.3778819E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5153190 magnetization
free energy = -0.142842276254E+04 energy without entropy= -0.142847080479E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1066 2 -55.1907 3 -55.2097 4 -57.1281 5 -55.0485
6 -55.2560 7 -55.2716 8 -55.1574 9 -57.1945 10 -57.2178
11 -55.3108 12 -54.3925 13 -54.2755 14 -55.8254 15 -54.3313
16 -54.4449 17 -55.6375 18 -54.2197 19 -54.3166 20 -55.3586
21 -54.3729 22 -54.2078 23 -57.3762 24 -55.4883 25 -55.4854
26 -57.4223 27 -55.3887 28 -55.4946 29 -55.4600 30 -55.3080
31 -57.3542 32 -57.4050 33 -55.2732 34 -54.0770 35 -54.0298
36 -55.3909 37 -53.8420 38 -54.1046 39 -55.5332 40 -54.1006
41 -54.2687 42 -55.2163 43 -54.2285 44 -54.0855 45 -57.2677
46 -55.2931 47 -55.3731 48 -57.2596 49 -55.2406 50 -55.4478
51 -55.2132 52 -55.1599 53 -56.9030 54 -57.4599 55 -55.3331
56 -54.1626 57 -54.2525 58 -55.6572 59 -54.1364 60 -54.2314
61 -55.9372 62 -54.3395 63 -54.5186 64 -55.3616 65 -54.6281
66 -54.4707 67 -57.1776 68 -55.3482 69 -55.3507 70 -57.2397
71 -55.1924 72 -55.2947 73 -55.3403 74 -55.2732 75 -57.2838
76 -57.1309 77 -55.2658 78 -54.1306 79 -54.1852 80 -55.7106
81 -54.0942 82 -54.1483 83 -56.4148 84 -54.9844 85 -54.9765
86 -55.9981 87 -55.1485 88 -54.5871 89 -57.8278 90 -55.5566
91 -55.5655 92 -57.6800 93 -55.3733 94 -55.3997 95 -55.3796
96 -55.3595 97 -57.3054 98 -57.2505 99 -55.4026 100 -54.4993
101 -54.3858 102 -55.8154 103 -54.2671 104 -54.4779 105 -55.4139
106 -53.7412 107 -53.8063 108 -53.6054 109 -53.9353 110 -54.0028
111 -70.2336 112 -70.5680 113 -70.8593 114 -70.8206 115 -70.6485
116 -70.5309 117 -70.5536 118 -70.6543 119 -71.1447 120 -70.7556
121 -77.2224 122 -75.8014 123 -75.7722 124 -75.8991 125 -75.9571
126 -76.8220 127 -76.0513 128 -76.1446 129 -76.1006 130 -76.1120
131 -77.2644 132 -76.0485 133 -75.8965 134 -75.4867 135 -75.7219
136 -77.1667 137 -75.8097 138 -75.9780 139 -75.9732 140 -75.8405
141 -77.0804 142 -76.6563 143 -76.4061 144 -76.0237 145 -75.9414
146 -37.9092 147 -38.0669 148 -37.5808 149 -37.5887 150 -37.7155
151 -37.7265 152 -37.4505 153 -37.4632 154 -37.7140 155 -37.6157
156 -38.3650 157 -38.1686 158 -37.2348 159 -37.3732 160 -36.9245
161 -37.2417 162 -37.2947 163 -37.3827 164 -37.5357 165 -37.3968
166 -38.2473 167 -38.0767 168 -37.2006 169 -37.6770 170 -37.3714
171 -37.3977 172 -37.5789 173 -37.6821 174 -37.9947 175 -37.8299
176 -38.1337 177 -38.2248 178 -37.2311 179 -37.6390 180 -37.3306
181 -37.1589 182 -37.8324 183 -38.0664 184 -38.1503 185 -37.7145
186 -38.2891 187 -38.3267 188 -37.6589 189 -37.6981 190 -37.5548
191 -37.7723 192 -36.8310 193 -36.9998 194 -37.2924 195 -37.5320
196 -39.8162 197 -36.7707
E-fermi : -0.3414 XC(G=0): -7.3938 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9504 2.00000
2 -22.6585 2.00000
3 -22.6214 2.00000
4 -22.5906 2.00000
5 -22.5806 2.00000
6 -22.5325 2.00000
7 -22.5073 2.00000
8 -22.4925 2.00000
9 -22.4230 2.00000
10 -22.3986 2.00000
11 -22.3572 2.00000
12 -22.3499 2.00000
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14 -22.2446 2.00000
15 -22.1826 2.00000
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29 -19.8350 2.00000
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35 -19.3403 2.00000
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94 -11.6968 2.00000
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98 -11.4029 2.00000
99 -11.2735 2.00000
100 -11.1642 2.00000
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102 -11.0238 2.00000
103 -10.9971 2.00000
104 -10.9532 2.00000
105 -10.9308 2.00000
106 -10.8540 2.00000
107 -10.7914 2.00000
108 -10.6441 2.00000
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110 -10.5232 2.00000
111 -10.4991 2.00000
112 -10.4814 2.00000
113 -10.3726 2.00000
114 -10.3310 2.00000
115 -10.2883 2.00000
116 -10.2276 2.00000
117 -10.2195 2.00000
118 -10.1565 2.00000
119 -10.1348 2.00000
120 -10.0570 2.00000
121 -10.0066 2.00000
122 -9.9590 2.00000
123 -9.8724 2.00000
124 -9.7510 2.00000
125 -9.6645 2.00000
126 -9.5251 2.00000
127 -9.4227 2.00000
128 -9.3716 2.00000
129 -9.2789 2.00000
130 -9.1702 2.00000
131 -9.1315 2.00000
132 -9.0709 2.00000
133 -9.0519 2.00000
134 -8.9968 2.00000
135 -8.9030 2.00000
136 -8.8127 2.00000
137 -8.7711 2.00000
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139 -8.7385 2.00000
140 -8.6594 2.00000
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142 -8.4208 2.00000
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144 -8.3021 2.00000
145 -8.2356 2.00000
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148 -8.0347 2.00000
149 -7.9730 2.00000
150 -7.8632 2.00000
151 -7.8186 2.00000
152 -7.8011 2.00000
153 -7.7523 2.00000
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155 -7.6713 2.00000
156 -7.6253 2.00000
157 -7.5819 2.00000
158 -7.5259 2.00000
159 -7.4848 2.00000
160 -7.3791 2.00000
161 -7.3448 2.00000
162 -7.2999 2.00000
163 -7.2559 2.00000
164 -7.1697 2.00000
165 -7.1482 2.00000
166 -7.1119 2.00000
167 -7.0942 2.00000
168 -7.0756 2.00000
169 -7.0703 2.00000
170 -7.0576 2.00000
171 -7.0035 2.00000
172 -6.9826 2.00000
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175 -6.9181 2.00000
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199 -6.2900 2.00000
200 -6.2448 2.00000
201 -6.2250 2.00000
202 -6.1822 2.00000
203 -6.1473 2.00000
204 -6.1335 2.00000
205 -6.1021 2.00000
206 -6.0737 2.00000
207 -6.0633 2.00000
208 -6.0534 2.00000
209 -6.0041 2.00000
210 -5.9830 2.00000
211 -5.9604 2.00000
212 -5.9490 2.00000
213 -5.9034 2.00000
214 -5.8959 2.00000
215 -5.8683 2.00000
216 -5.8609 2.00000
217 -5.8446 2.00000
218 -5.8189 2.00000
219 -5.8070 2.00000
220 -5.7768 2.00000
221 -5.7525 2.00000
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223 -5.7069 2.00000
224 -5.6624 2.00000
225 -5.6420 2.00000
226 -5.6330 2.00000
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230 -5.5020 2.00000
231 -5.4857 2.00000
232 -5.4700 2.00000
233 -5.4650 2.00000
234 -5.4143 2.00000
235 -5.4062 2.00000
236 -5.3503 2.00000
237 -5.3269 2.00000
238 -5.3066 2.00000
239 -5.2792 2.00000
240 -5.2572 2.00000
241 -5.2341 2.00000
242 -5.2069 2.00000
243 -5.1870 2.00000
244 -5.1563 2.00000
245 -5.1321 2.00000
246 -5.1242 2.00000
247 -5.0693 2.00000
248 -5.0537 2.00000
249 -5.0437 2.00000
250 -5.0276 2.00000
251 -5.0082 2.00000
252 -4.9601 2.00000
253 -4.9279 2.00000
254 -4.9169 2.00000
255 -4.8863 2.00000
256 -4.8648 2.00000
257 -4.8011 2.00000
258 -4.7892 2.00000
259 -4.7696 2.00000
260 -4.7352 2.00000
261 -4.7213 2.00000
262 -4.6815 2.00000
263 -4.6467 2.00000
264 -4.5970 2.00000
265 -4.5802 2.00000
266 -4.5153 2.00000
267 -4.4404 2.00000
268 -4.3493 2.00000
269 -4.2918 2.00000
270 -4.2704 2.00000
271 -4.2481 2.00000
272 -4.0994 2.00000
273 -4.0980 2.00000
274 -4.0635 2.00000
275 -4.0352 2.00000
276 -3.9475 2.00000
277 -3.9427 2.00000
278 -3.8200 2.00000
279 -3.7646 2.00000
280 -3.6579 2.00000
281 -3.5601 2.00000
282 -3.5197 2.00000
283 -3.4106 2.00000
284 -3.3995 2.00000
285 -3.3718 2.00000
286 -3.3550 2.00000
287 -3.2189 2.00000
288 -3.0917 2.00000
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300 -2.6343 2.00000
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342 -0.8464 2.00207
343 -0.6742 2.04028
344 -0.5959 2.07026
345 -0.5001 1.97678
346 -0.4788 1.91062
347 0.5330 -0.00000
348 0.6368 -0.00000
349 0.8317 -0.00000
350 0.8911 -0.00000
351 1.0713 -0.00000
352 1.1942 -0.00000
353 1.6525 -0.00000
354 1.6739 -0.00000
355 1.8235 -0.00000
356 1.8454 -0.00000
357 1.8951 -0.00000
358 1.9621 -0.00000
359 1.9767 -0.00000
360 2.1600 -0.00000
361 2.2222 -0.00000
362 2.7305 -0.00000
363 2.9675 -0.00000
364 3.0675 -0.00000
365 3.0785 -0.00000
366 3.1268 -0.00000
367 3.2192 -0.00000
368 3.2449 -0.00000
369 3.2764 -0.00000
370 3.3570 -0.00000
371 3.3688 -0.00000
372 3.4119 -0.00000
373 3.4369 -0.00000
374 3.5295 -0.00000
375 3.6011 -0.00000
376 3.6040 -0.00000
377 3.6413 -0.00000
378 3.6687 -0.00000
379 3.7449 -0.00000
380 3.8349 -0.00000
381 3.8720 -0.00000
382 4.0466 -0.00000
383 4.1233 -0.00000
384 4.2294 -0.00000
385 4.4533 -0.00000
386 4.6174 -0.00000
387 4.6449 -0.00000
388 4.6777 -0.00000
389 4.7059 -0.00000
390 4.7266 -0.00000
391 4.7796 -0.00000
392 4.8097 -0.00000
393 4.8519 -0.00000
394 4.8782 -0.00000
395 4.9245 -0.00000
396 4.9944 0.00000
397 5.0139 0.00000
398 5.0381 0.00000
399 5.0601 0.00000
400 5.0830 0.00000
401 5.1066 0.00000
402 5.1526 0.00000
403 5.1613 0.00000
404 5.1911 0.00000
405 5.2782 0.00000
406 5.3081 0.00000
407 5.4404 0.00000
408 5.4873 0.00000
409 5.5336 0.00000
410 5.5935 0.00000
411 5.6740 0.00000
412 5.7407 0.00000
413 5.7721 0.00000
414 5.8668 0.00000
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417 6.0588 0.00000
418 6.1582 0.00000
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420 6.2435 0.00000
421 6.2879 0.00000
422 6.3450 0.00000
423 6.3965 0.00000
424 6.4304 0.00000
425 6.4455 0.00000
426 6.4978 0.00000
427 6.5849 0.00000
428 6.6330 0.00000
429 6.6627 0.00000
430 6.7407 0.00000
431 6.7733 0.00000
432 6.7914 0.00000
433 6.8028 0.00000
434 6.8541 0.00000
435 6.8627 0.00000
436 6.9201 0.00000
437 6.9522 0.00000
438 6.9833 0.00000
439 7.0046 0.00000
440 7.0542 0.00000
441 7.0722 0.00000
442 7.1009 0.00000
443 7.1446 0.00000
444 7.2034 0.00000
445 7.2075 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.303 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.565
total augmentation occupancy for first ion, spin component: 1
9.120 -4.354 -0.450 -0.028 -0.318 -0.105 -0.003 -0.071
-4.354 2.231 0.284 0.050 0.243 0.067 0.002 0.046
-0.450 0.284 1.880 -0.204 0.250 0.203 -0.040 0.035
-0.028 0.050 -0.204 1.399 0.205 -0.040 0.119 0.027
-0.318 0.243 0.250 0.205 1.531 0.035 0.027 0.131
-0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.040 0.119 0.027 -0.007 0.011 0.003
-0.071 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3852.15413 -43.69388 -2965.07618 -192.46733 2250.35993 1109.09387
Hartree 5953.28828 9573.04301 6514.46524 -323.45603 1148.45678 200.86536
E(xc) -2772.83250 -2774.98391 -2772.40632 1.04716 5.77421 4.87227
Local -10738.82925-18264.22496-12244.10323 544.08531 -3327.74955 -1230.53366
n-local -1260.16616 -1258.93154 -1258.42382 -8.12965 -0.10739 -5.10660
augment 137.01126 139.31305 140.79202 -0.40587 2.29845 0.23289
Kinetic 11610.19384 11711.04111 11663.03913 -19.51276 -80.25370 -75.30584
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6711177 -13.6195789 -16.8956157 1.1608209 -1.2212599 4.1182903
in kB -12.2993889 -8.9717445 -11.1297969 0.7646777 -0.8044912 2.7128774
external PRESSURE = -10.8003101 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.835E+01 0.584E+01 0.608E+02 0.101E-12 -.120E-11 0.156E-12 -.836E+01 -.589E+01 -.608E+02 -.319E-02 0.754E-02 -.570E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58617 5.95244 11.87673 0.016320 0.008758 0.011097
0.28739 6.64555 12.47138 -0.013984 -0.009703 -0.005434
0.38107 7.91781 11.88949 -0.005913 -0.000844 -0.002407
12.77274 8.03496 10.85699 0.007919 0.008113 0.005781
1.30955 8.85765 12.32293 -0.011906 -0.005103 -0.012567
2.12369 8.43914 13.36828 0.002350 -0.006890 0.007354
2.04466 7.15655 0.45943 -0.004132 -0.004817 0.001128
1.12914 6.20890 0.01830 -0.005588 -0.002272 0.001114
2.89647 7.12263 1.67510 0.000321 -0.000590 -0.000020
3.02281 9.26620 0.73707 0.000585 0.000323 0.001581
3.65776 9.01473 3.10571 -0.003143 -0.007265 -0.010141
4.59301 10.03678 3.25241 -0.008330 -0.005340 0.009796
4.67397 10.74441 4.45248 -0.008891 0.002150 0.020357
3.81492 10.40766 5.49737 0.003300 0.007630 -0.006689
2.88215 9.37216 5.35665 0.009781 0.017757 0.005824
2.80323 8.67653 4.16443 0.006698 0.009864 0.006641
4.46221 12.20102 7.02029 -0.009374 -0.012719 -0.004395
5.85068 12.29908 7.04576 0.003218 0.012338 0.009427
6.43722 0.02341 7.61760 0.001824 0.001050 0.004660
5.63029 1.03230 8.14524 0.005846 0.004083 0.005109
4.23712 0.94093 8.07572 -0.000695 0.010245 0.012166
3.65826 13.22359 7.50995 0.005521 0.000602 0.002147
7.17875 2.04763 9.85027 -0.008244 -0.004323 0.003861
7.29842 3.41633 10.42250 0.000874 0.004555 0.006631
6.34421 4.23351 9.80855 0.002552 0.019868 0.010303
5.66456 3.44134 8.76265 -0.000002 -0.005317 -0.003666
6.13688 5.56271 10.16541 -0.006949 -0.013838 -0.014708
7.00431 6.04095 11.13845 0.004151 0.000722 -0.000956
7.98069 5.23229 11.72601 -0.002192 -0.013946 -0.004254
8.15191 3.88845 11.41299 0.006550 0.017399 0.011987
8.83328 6.08373 12.58128 -0.005238 0.001965 -0.000337
7.19674 7.43304 11.62539 0.010527 -0.012083 0.001588
9.26636 8.53620 12.56115 -0.003053 0.004629 0.002000
10.27017 8.47615 0.06314 -0.003618 0.003255 -0.006306
11.26822 9.44064 0.08278 -0.004211 -0.006938 0.003716
11.24417 10.48892 12.63766 -0.002115 -0.001908 -0.000848
10.21058 10.59223 11.70722 -0.002144 -0.008500 -0.000212
9.22260 9.61398 11.66233 0.008041 0.002235 -0.002593
12.60001 11.92281 0.42019 0.008157 -0.001399 -0.000644
0.46781 12.05081 0.79982 0.003278 0.000860 0.000228
0.78365 12.44235 2.10673 -0.002488 0.001474 -0.007724
13.22141 12.73918 2.99684 0.007215 -0.003544 0.000650
11.88812 12.71603 2.56468 0.007367 0.002765 -0.005826
11.57262 12.29407 1.28977 0.003832 -0.000024 -0.001759
12.56231 12.25619 5.28788 -0.000056 0.001540 0.000840
12.61516 12.96929 6.56865 0.004186 0.002429 -0.003100
0.20374 0.48012 6.50780 0.001407 -0.003622 -0.004723
0.68921 0.53330 5.08427 -0.005578 -0.007361 0.009777
0.62633 1.16393 7.64463 -0.000437 -0.004055 0.002173
13.32492 0.96121 8.79213 0.000807 0.002904 0.005015
12.15543 0.20626 8.76187 0.004442 0.000789 -0.009597
11.78768 12.83129 7.67094 -0.002569 0.001524 0.007376
11.45439 0.31630 10.05194 -0.008160 -0.000111 0.002603
0.05162 1.48641 10.20813 0.001234 -0.004035 0.002866
11.92321 1.46409 12.21787 0.004542 0.000870 -0.001485
10.57419 1.47308 12.61812 -0.005940 0.000605 0.004690
10.21219 1.91521 0.41855 -0.006215 -0.005000 -0.001802
11.18580 2.38109 1.30347 -0.000703 -0.000847 -0.000891
12.53020 2.34813 0.92783 0.000465 -0.000610 0.000188
12.90032 1.88056 13.14135 0.003485 0.001635 0.005482
9.79134 3.36879 3.06144 0.003185 -0.005924 0.001916
8.84150 4.00562 2.25617 -0.007188 0.003275 -0.002275
7.76985 4.68137 2.84440 -0.005478 0.002895 0.002071
7.63827 4.72385 4.23033 0.001026 0.002178 -0.008014
8.58501 4.07203 5.03331 -0.007097 0.005276 0.000349
9.65091 3.39339 4.45670 -0.002283 0.002399 0.008528
5.39969 5.34217 5.39041 -0.000120 0.004174 -0.003105
5.12444 6.48029 6.34051 -0.004456 0.001156 0.001392
6.23445 7.33355 6.33585 -0.011519 0.012275 0.013737
7.17652 6.85035 5.30583 0.002245 0.008270 -0.002642
6.38442 8.40702 7.21060 0.006796 -0.008154 -0.011294
5.31720 8.60764 8.07324 -0.001660 -0.004334 -0.007390
4.16187 7.82435 8.02891 0.007061 -0.016009 -0.013445
4.03268 6.72845 7.17250 -0.008286 0.005620 0.006029
3.16423 8.44040 8.94756 -0.004354 -0.006689 -0.000335
5.12198 9.70154 9.05327 0.004256 -0.001541 -0.004332
3.06110 10.72457 10.02635 -0.004908 0.006615 0.000767
1.69876 10.87919 9.74765 0.003554 -0.001192 0.000941
1.02871 12.04679 10.10076 -0.000526 -0.014665 -0.002662
1.73283 13.12307 10.64705 0.009889 -0.006153 -0.000146
3.06156 12.92747 11.03723 -0.004370 -0.003197 0.000471
3.71935 11.73087 10.75407 0.001101 0.005012 0.005592
1.50130 3.63560 10.05338 0.002175 -0.005012 0.002361
0.10166 3.05937 10.21447 -0.005225 0.001769 0.007615
12.57371 3.57894 9.22874 -0.001540 -0.003723 -0.003168
12.96941 4.27648 8.13940 0.015269 0.001423 -0.000429
0.90686 4.50056 7.85596 -0.015100 -0.000479 -0.010099
1.86554 4.16634 8.74948 -0.004921 0.001833 -0.012288
11.07676 5.82758 7.92405 0.002681 0.001939 -0.009850
10.87008 6.95161 7.00852 -0.007820 0.009877 -0.002325
11.51393 6.66543 5.79577 -0.000657 0.000844 -0.010448
12.30094 5.42091 5.98276 -0.008551 0.001910 0.009046
11.38907 7.49145 4.68152 -0.003938 0.000040 -0.001437
10.63166 8.63791 4.89895 0.005288 -0.005625 -0.003702
10.11106 8.97037 6.15147 -0.003292 -0.001569 0.007235
10.18836 8.13432 7.25213 0.007817 -0.013113 0.002731
9.33472 10.21802 6.02964 0.002423 -0.009731 -0.014072
10.09926 9.62297 3.92256 -0.004546 0.006550 -0.016477
8.61248 11.64879 4.14865 -0.000058 0.001872 -0.004408
7.81629 11.53334 3.00499 0.000699 0.005725 0.004747
7.02072 12.60310 2.59379 -0.000310 -0.008216 0.001972
7.02394 0.38726 3.33985 -0.001616 0.009988 0.008288
7.86275 0.51461 4.45268 -0.007995 0.003920 -0.005477
8.65861 12.85940 4.85203 0.000981 0.000072 0.000150
5.57559 1.73944 1.94071 0.001346 -0.001081 -0.010940
4.38509 2.46430 2.04341 0.004858 0.002198 -0.003461
3.74092 2.86699 0.87632 0.007186 -0.001503 0.002645
4.26505 2.54044 13.09258 -0.003415 -0.005295 0.003153
5.45204 1.81226 13.01394 -0.005885 0.004677 0.009176
6.12761 1.41939 0.69781 -0.004881 0.002278 0.011966
12.05151 6.84488 10.95739 0.003993 -0.001945 0.006838
3.40294 8.43908 1.83043 -0.004266 -0.004250 0.001561
6.19592 2.14101 8.82985 -0.002409 0.004576 0.007075
8.39807 7.42156 12.37893 0.000781 0.003586 -0.000575
13.39918 12.95048 4.39544 0.005175 0.002595 0.004688
12.28146 1.04943 10.90204 0.017111 0.001011 -0.005241
6.71011 5.59955 4.88252 -0.023426 -0.013638 0.000368
3.76665 9.60382 9.49127 -0.006420 -0.004920 0.001382
12.04544 4.99251 7.33038 0.004189 -0.000651 -0.020626
9.30955 10.53264 4.66780 -0.003421 0.003111 -0.004277
3.77547 11.02996 6.72056 0.012101 0.002905 -0.015868
12.15465 4.83409 12.12616 -0.002243 0.001120 -0.000165
12.53704 8.93763 10.06599 -0.001557 -0.009548 0.001690
3.09141 6.19290 2.44315 -0.000954 0.009233 -0.003202
3.33321 10.43875 0.59706 0.001035 -0.018906 0.003469
12.27635 11.43042 12.63242 0.005810 0.007164 0.011880
7.74673 1.02805 10.20103 -0.006146 0.005268 0.000416
4.81197 3.82026 7.97090 -0.001087 -0.001455 -0.005198
9.75193 5.72164 13.29846 0.007778 0.000612 0.006201
6.48521 8.40377 11.41486 0.006869 0.005940 -0.001313
10.94087 2.75709 2.61592 0.001723 -0.002091 -0.003874
11.94997 11.22477 5.04499 0.004437 0.007131 -0.001865
1.52248 1.26677 4.58501 0.011160 0.000300 -0.005784
10.33765 13.26835 10.29346 0.008309 0.000324 -0.004549
2.26641 3.71783 11.02079 0.001802 0.001010 -0.001827
1.23300 1.00716 10.85222 -0.013369 -0.000759 -0.006568
4.70156 4.39266 5.10133 0.009786 0.010412 -0.001489
8.17165 7.41175 4.86860 0.007703 0.001446 -0.007292
2.02716 8.03663 9.16290 -0.002084 -0.001954 -0.000074
5.93370 10.54330 9.39113 -0.011777 -0.004662 0.000129
6.19592 1.45885 3.14535 0.011593 -0.012779 -0.010308
10.52464 5.62314 9.00364 -0.005961 -0.002921 0.014849
13.05105 4.85692 5.20552 -0.008788 0.003341 0.007386
8.77917 10.83389 6.93595 -0.006907 0.011138 0.012860
10.24139 9.64415 2.71475 -0.002017 0.002908 0.010202
1.35341 9.86518 11.91543 0.001002 -0.007266 0.000433
1.02910 5.22431 0.47575 0.000204 0.002801 0.003597
5.23261 10.30818 2.41542 0.000568 -0.003043 -0.000067
5.38374 11.56320 4.55366 0.002669 0.000194 -0.000608
2.20024 9.15466 6.17899 -0.004283 0.001741 0.004800
2.05963 7.88948 4.04241 -0.001611 -0.000053 -0.000495
6.49116 11.49222 6.69789 0.001415 -0.005469 -0.005367
7.52160 0.07757 7.70273 -0.011813 0.000105 0.003514
3.61652 1.72511 8.50362 0.009125 -0.005458 0.002383
2.58095 13.08126 7.50780 -0.003906 0.000525 -0.000084
5.37880 6.18437 9.69144 0.007110 -0.006482 -0.001967
8.92791 3.27820 11.87554 -0.007345 0.004794 0.003544
10.28497 7.67369 0.79272 0.000039 0.007532 -0.008244
12.04333 9.39607 0.84602 0.003010 0.004536 0.004845
10.17167 11.43536 11.02079 0.006037 0.004300 -0.003719
8.42030 9.70095 10.93002 0.014938 0.002046 0.001273
1.26633 11.79388 0.10444 0.009738 -0.002367 -0.004176
1.82503 12.47344 2.42855 0.000895 0.000077 -0.000043
11.08878 13.00573 3.24639 0.005738 -0.000739 -0.002852
10.53393 12.22569 0.97045 -0.001319 0.000404 -0.003219
1.49470 1.82023 7.61657 -0.001000 -0.004934 -0.000488
10.92061 12.16893 7.70064 -0.000663 0.001620 -0.005570
9.80641 1.09946 11.94270 0.009125 0.002642 0.002852
9.16507 1.87225 0.71732 0.008687 -0.000171 -0.001938
13.28953 2.66346 1.64524 0.001346 0.000675 -0.001677
0.48724 1.84028 12.88526 -0.004223 0.001522 0.001095
8.97475 4.04253 1.17878 -0.000552 -0.001292 -0.006655
7.05056 5.21175 2.21832 0.001577 -0.003292 0.003172
8.49150 4.12106 6.12084 0.000980 0.002400 -0.006807
10.40208 2.89393 5.07012 0.005538 -0.001784 0.003552
7.25904 9.05744 7.22320 -0.005744 -0.005481 -0.004512
3.13640 6.11235 7.15027 0.004570 0.005805 0.000822
1.12645 10.07857 9.28582 0.001121 0.010407 0.004259
13.43043 12.07036 9.93789 0.001379 0.007101 -0.000466
3.58805 0.32743 11.55339 0.000173 -0.006182 0.001852
4.75860 11.61051 11.04851 -0.012574 -0.005174 -0.002061
13.24575 3.35668 11.22630 0.001129 0.002378 -0.005285
11.51803 3.41176 9.43672 -0.001805 0.002371 0.001111
1.17582 4.96998 6.90924 0.001485 -0.003938 0.000460
2.91696 4.38367 8.56733 0.008905 -0.006196 -0.005524
11.82260 7.24216 3.71226 -0.008306 0.002398 0.003349
9.74040 8.37890 8.21548 -0.006240 0.001971 0.000539
7.79497 10.59373 2.45318 -0.001284 0.005791 0.003873
6.36512 12.48608 1.73206 0.003134 0.005029 0.005577
7.84709 1.45118 5.00596 -0.001135 -0.001246 -0.001561
9.29073 12.95484 5.73293 -0.006962 -0.001399 -0.005814
3.99808 2.71672 3.03167 0.002379 0.001987 0.000397
2.82057 3.44844 0.95154 0.005598 -0.001948 0.000445
5.86959 1.53036 12.04708 -0.003737 -0.001003 0.005041
7.06671 0.87292 0.62238 -0.002291 -0.002317 0.000263
11.27011 6.59255 10.34404 -0.004392 -0.003283 -0.001494
3.74326 2.85802 12.19195 0.000276 -0.002080 0.005019
-----------------------------------------------------------------------------------
total drift: -0.015912 -0.048960 0.034387
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4227625449 eV
energy without entropy= -1428.4708047931 energy(sigma->0) = -1428.43877663
d Force = 0.2890179E-03[ 0.227E-03, 0.351E-03] d Energy = 0.2873577E-03 0.166E-05
d Force = 0.7421970E+00[ 0.742E+00, 0.742E+00] d Ewald = 0.7421969E+00 0.926E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000287 1 .order -0.000289 -0.000351 -0.000227
(g-gl).g = 0.160E-02 g.g = 0.160E-02 gl.gl = 0.156E-02
g(Force) = 0.160E-02 g(Stress)= 0.000E+00 ortho =-0.112E-03
gamma = 1.02473
trial = 0.23589
opt step = 0.67162 (harmonic = 0.67162) maximal distance =0.00231316
next E = -1428.422974 (d E = -0.00050)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.1433090E-03 (-0.2360612E-01)
number of electron 692.0000013 magnetization
augmentation part 29.5148397 magnetization
free energy = -0.142842262747E+04 energy without entropy= -0.142847048589E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.3670714E-03 (-0.4774002E-03)
number of electron 692.0000013 magnetization
augmentation part 29.5149987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9967
0.9967
free energy = -0.142842299455E+04 energy without entropy= -0.142847086051E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) : 0.2854626E-04 (-0.1285567E-04)
number of electron 692.0000013 magnetization
augmentation part 29.5150818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
0.9774 2.0359
free energy = -0.142842296600E+04 energy without entropy= -0.142847080862E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) : 0.1604058E-06 (-0.6696778E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5150818 magnetization
free energy = -0.142842296584E+04 energy without entropy= -0.142847072402E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1053 2 -55.1898 3 -55.2092 4 -57.1278 5 -55.0485
6 -55.2549 7 -55.2703 8 -55.1561 9 -57.1932 10 -57.2184
11 -55.3135 12 -54.3952 13 -54.2773 14 -55.8268 15 -54.3336
16 -54.4472 17 -55.6393 18 -54.2212 19 -54.3175 20 -55.3594
21 -54.3737 22 -54.2092 23 -57.3759 24 -55.4875 25 -55.4849
26 -57.4224 27 -55.3883 28 -55.4946 29 -55.4602 30 -55.3074
31 -57.3540 32 -57.4051 33 -55.2732 34 -54.0768 35 -54.0301
36 -55.3914 37 -53.8426 38 -54.1052 39 -55.5338 40 -54.1006
41 -54.2685 42 -55.2169 43 -54.2295 44 -54.0867 45 -57.2688
46 -55.2933 47 -55.3732 48 -57.2596 49 -55.2400 50 -55.4480
51 -55.2135 52 -55.1605 53 -56.9041 54 -57.4610 55 -55.3333
56 -54.1627 57 -54.2522 58 -55.6562 59 -54.1361 60 -54.2315
61 -55.9369 62 -54.3396 63 -54.5186 64 -55.3620 65 -54.6289
66 -54.4715 67 -57.1762 68 -55.3473 69 -55.3505 70 -57.2404
71 -55.1928 72 -55.2942 73 -55.3396 74 -55.2719 75 -57.2833
76 -57.1314 77 -55.2665 78 -54.1316 79 -54.1867 80 -55.7122
81 -54.0957 82 -54.1493 83 -56.4152 84 -54.9861 85 -54.9761
86 -55.9979 87 -55.1481 88 -54.5868 89 -57.8283 90 -55.5566
91 -55.5656 92 -57.6802 93 -55.3735 94 -55.4001 95 -55.3799
96 -55.3600 97 -57.3060 98 -57.2508 99 -55.4021 100 -54.4995
101 -54.3861 102 -55.8161 103 -54.2674 104 -54.4783 105 -55.4128
106 -53.7400 107 -53.8051 108 -53.6039 109 -53.9341 110 -54.0018
111 -70.2313 112 -70.5691 113 -70.8598 114 -70.8205 115 -70.6494
116 -70.5316 117 -70.5534 118 -70.6547 119 -71.1455 120 -70.7563
121 -77.2235 122 -75.7990 123 -75.7732 124 -75.8964 125 -75.9581
126 -76.8204 127 -76.0515 128 -76.1447 129 -76.1005 130 -76.1111
131 -77.2625 132 -76.0506 133 -75.8942 134 -75.4893 135 -75.7221
136 -77.1692 137 -75.8094 138 -75.9796 139 -75.9725 140 -75.8413
141 -77.0790 142 -76.6564 143 -76.4066 144 -76.0226 145 -75.9429
146 -37.9085 147 -38.0658 148 -37.5821 149 -37.5878 150 -37.7145
151 -37.7267 152 -37.4514 153 -37.4630 154 -37.7119 155 -37.6158
156 -38.3633 157 -38.1683 158 -37.2341 159 -37.3713 160 -36.9217
161 -37.2410 162 -37.2952 163 -37.3822 164 -37.5375 165 -37.3996
166 -38.2492 167 -38.0758 168 -37.1996 169 -37.6769 170 -37.3703
171 -37.3964 172 -37.5799 173 -37.6802 174 -37.9935 175 -37.8302
176 -38.1330 177 -38.2253 178 -37.2291 179 -37.6376 180 -37.3285
181 -37.1587 182 -37.8280 183 -38.0658 184 -38.1493 185 -37.7146
186 -38.2875 187 -38.3229 188 -37.6588 189 -37.7003 190 -37.5536
191 -37.7694 192 -36.8269 193 -36.9987 194 -37.2934 195 -37.5317
196 -39.8121 197 -36.7674
E-fermi : -0.3403 XC(G=0): -7.3938 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9508 2.00000
2 -22.6619 2.00000
3 -22.6194 2.00000
4 -22.5866 2.00000
5 -22.5806 2.00000
6 -22.5325 2.00000
7 -22.5076 2.00000
8 -22.4932 2.00000
9 -22.4239 2.00000
10 -22.3992 2.00000
11 -22.3586 2.00000
12 -22.3493 2.00000
13 -22.3115 2.00000
14 -22.2441 2.00000
15 -22.1817 2.00000
16 -22.0558 2.00000
17 -22.0425 2.00000
18 -21.9343 2.00000
19 -21.8829 2.00000
20 -21.8449 2.00000
21 -21.8378 2.00000
22 -21.8184 2.00000
23 -21.7598 2.00000
24 -21.6971 2.00000
25 -21.4577 2.00000
26 -20.2444 2.00000
27 -19.9074 2.00000
28 -19.8457 2.00000
29 -19.8362 2.00000
30 -19.7349 2.00000
31 -19.6973 2.00000
32 -19.6853 2.00000
33 -19.6627 2.00000
34 -19.6204 2.00000
35 -19.3381 2.00000
36 -18.1262 2.00000
37 -18.0572 2.00000
38 -17.9315 2.00000
39 -17.8929 2.00000
40 -17.7045 2.00000
41 -17.2436 2.00000
42 -17.0898 2.00000
43 -17.0724 2.00000
44 -16.9299 2.00000
45 -16.8576 2.00000
46 -16.8016 2.00000
47 -16.7244 2.00000
48 -16.6453 2.00000
49 -16.5468 2.00000
50 -16.3510 2.00000
51 -15.9790 2.00000
52 -15.9081 2.00000
53 -15.8179 2.00000
54 -15.7086 2.00000
55 -15.5747 2.00000
56 -15.3210 2.00000
57 -15.2361 2.00000
58 -15.2071 2.00000
59 -15.0307 2.00000
60 -14.9618 2.00000
61 -14.9465 2.00000
62 -14.7376 2.00000
63 -14.7050 2.00000
64 -14.6755 2.00000
65 -14.3798 2.00000
66 -14.2892 2.00000
67 -14.2498 2.00000
68 -14.1818 2.00000
69 -14.1506 2.00000
70 -14.1307 2.00000
71 -14.0419 2.00000
72 -13.9860 2.00000
73 -13.9414 2.00000
74 -13.9298 2.00000
75 -13.8809 2.00000
76 -13.8209 2.00000
77 -13.6635 2.00000
78 -13.5912 2.00000
79 -13.4438 2.00000
80 -13.3335 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3852.22324 -46.71517 -2963.35746 -192.22653 2250.32317 1110.06761
Hartree 5953.02926 9570.93739 6515.53353 -323.65002 1148.74407 201.56435
E(xc) -2772.81327 -2774.96927 -2772.38282 1.04960 5.77311 4.87353
Local -10738.46288-18259.20222-12246.88075 544.12066 -3328.07398 -1232.19421
n-local -1260.13938 -1258.91122 -1258.40922 -8.13074 -0.10701 -5.10325
augment 137.01034 139.31704 140.79332 -0.40776 2.29989 0.23243
Kinetic 11610.00865 11711.06587 11662.86515 -19.57164 -80.21338 -75.36487
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7729740 -13.6600357 -17.0206997 1.1835729 -1.2541342 4.0755884
in kB -12.3664855 -8.9983949 -11.2121946 0.7796653 -0.8261468 2.6847480
external PRESSURE = -10.8590250 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.403E+02 -.269E+02 0.352E+02 -.447E+02 0.274E+02 -.391E+02 0.437E+01 -.575E+00 0.392E+01 -.610E-03 -.354E-03 -.400E-03
-.562E+02 0.207E+01 0.153E+02 0.606E+02 -.344E+01 -.190E+02 -.435E+01 0.137E+01 0.370E+01 0.236E-03 0.224E-03 -.393E-04
-.709E+02 -.877E+01 -.121E+02 0.765E+02 0.895E+01 0.138E+02 -.560E+01 -.181E+00 -.169E+01 0.175E-03 -.136E-03 0.175E-03
0.455E+02 -.279E+02 -.236E+02 -.498E+02 0.295E+02 0.271E+02 0.433E+01 -.154E+01 -.357E+01 -.517E-03 0.161E-03 0.634E-03
0.753E+02 -.173E+01 0.913E+01 -.809E+02 0.135E+01 -.108E+02 0.560E+01 0.374E+00 0.168E+01 -.813E-03 0.480E-04 -.108E-03
-.521E+02 -.360E+02 0.298E+02 0.568E+02 0.396E+02 -.300E+02 -.472E+01 -.359E+01 0.243E+00 0.418E-04 -.405E-03 0.688E-04
0.483E+02 0.324E+02 -.595E+01 -.530E+02 -.359E+02 0.617E+01 0.470E+01 0.358E+01 -.219E+00 -.445E-03 -.152E-03 0.228E-04
0.657E+02 0.180E+02 0.123E+02 -.699E+02 -.202E+02 -.161E+02 0.417E+01 0.217E+01 0.375E+01 -.702E-03 -.108E-03 -.476E-03
0.654E+02 0.129E+02 -.864E+01 -.709E+02 -.132E+02 0.102E+02 0.556E+01 0.259E+00 -.157E+01 -.871E-03 0.996E-04 0.978E-04
-.621E+02 -.320E+02 -.495E+02 0.661E+02 0.337E+02 0.533E+02 -.403E+01 -.165E+01 -.384E+01 0.650E-03 0.159E-03 0.132E-03
-.708E+02 -.839E+01 -.315E+02 0.766E+02 0.814E+01 0.302E+02 -.576E+01 0.251E+00 0.135E+01 0.883E-03 -.846E-04 -.184E-03
0.114E+02 -.688E+01 0.421E+02 -.106E+02 0.718E+01 -.480E+02 -.776E+00 -.302E+00 0.589E+01 -.593E-03 0.137E-03 0.636E-04
0.482E+02 -.339E+02 0.470E+02 -.521E+02 0.367E+02 -.503E+02 0.385E+01 -.280E+01 0.332E+01 -.526E-03 0.352E-04 0.194E-03
-.158E+01 0.144E+02 -.596E+02 0.110E+01 -.141E+02 0.653E+02 0.487E+00 -.238E+00 -.568E+01 -.857E-04 -.292E-04 0.450E-03
-.373E+02 0.287E+02 -.383E+02 0.412E+02 -.314E+02 0.415E+02 -.399E+01 0.264E+01 -.320E+01 0.282E-03 -.159E-04 0.668E-03
-.407E+02 -.250E+02 -.989E+01 0.454E+02 0.286E+02 0.100E+02 -.473E+01 -.359E+01 -.117E+00 -.270E-04 0.495E-03 -.259E-03
0.555E+02 0.316E+02 0.188E+02 -.604E+02 -.349E+02 -.190E+02 0.486E+01 0.337E+01 0.127E+00 0.379E-03 0.471E-03 -.415E-03
0.412E+02 0.308E+02 0.393E+02 -.444E+02 -.352E+02 -.417E+02 0.321E+01 0.444E+01 0.245E+01 0.738E-03 0.168E-03 -.197E-03
0.478E+02 0.296E+02 0.119E+02 -.537E+02 -.296E+02 -.127E+02 0.588E+01 0.323E-01 0.846E+00 0.498E-03 0.101E-03 -.137E-03
-.455E+02 -.328E+02 -.473E+02 0.483E+02 0.371E+02 0.501E+02 -.280E+01 -.427E+01 -.279E+01 -.119E-03 0.220E-03 -.335E-04
-.679E+02 -.689E+01 -.522E+02 0.737E+02 0.621E+01 0.538E+02 -.575E+01 0.678E+00 -.156E+01 -.263E-03 0.169E-03 0.920E-04
0.570E+01 -.260E+02 -.576E+02 -.738E+01 0.276E+02 0.628E+02 0.168E+01 -.164E+01 -.518E+01 0.192E-03 0.370E-03 0.192E-03
0.733E+02 0.114E+02 -.393E+00 -.791E+02 -.122E+02 0.155E+01 0.573E+01 0.801E+00 -.116E+01 0.111E-04 0.202E-03 -.532E-03
-.335E+02 -.268E+02 0.656E+02 0.350E+02 0.292E+02 -.708E+02 -.150E+01 -.243E+01 0.518E+01 0.303E-03 -.897E-04 -.792E-04
-.412E+02 -.182E+02 0.142E+02 0.470E+02 0.193E+02 -.152E+02 -.576E+01 -.112E+01 0.100E+01 -.287E-03 -.166E-03 -.101E-03
-.407E+02 0.213E+02 0.632E+02 0.430E+02 -.227E+02 -.684E+02 -.232E+01 0.135E+01 0.524E+01 0.929E-04 -.179E-03 0.192E-03
0.242E+02 -.179E+02 -.570E+02 -.265E+02 0.193E+02 0.622E+02 0.239E+01 -.138E+01 -.522E+01 -.338E-03 -.926E-04 -.118E-03
0.227E+02 0.496E+02 0.548E+02 -.227E+02 -.547E+02 -.578E+02 0.503E-01 0.504E+01 0.299E+01 -.599E-03 -.429E-03 0.388E-03
0.379E+02 0.218E+02 0.611E+02 -.414E+02 -.224E+02 -.658E+02 0.353E+01 0.640E+00 0.463E+01 -.611E-03 0.382E-04 0.216E-03
0.104E+00 -.454E+02 -.373E+02 -.220E+00 0.504E+02 0.402E+02 0.115E+00 -.507E+01 -.295E+01 -.600E-03 -.188E-03 -.602E-05
-.278E+02 -.337E+02 -.466E+02 0.312E+02 0.342E+02 0.513E+02 -.334E+01 -.498E+00 -.476E+01 -.480E-03 -.223E-03 0.252E-03
0.380E+02 -.156E+02 -.442E+02 -.400E+02 0.170E+02 0.495E+02 0.208E+01 -.139E+01 -.534E+01 0.509E-03 -.174E-03 0.145E-03
0.437E+02 -.287E+02 -.178E+02 -.486E+02 0.318E+02 0.182E+02 0.483E+01 -.309E+01 -.421E+00 0.354E-03 0.891E-05 -.216E-04
-.144E+02 0.262E+02 0.247E+02 0.166E+02 -.278E+02 -.297E+02 -.221E+01 0.154E+01 0.507E+01 -.490E-04 0.658E-04 -.361E-03
-.400E+02 0.359E+02 0.206E+02 0.449E+02 -.388E+02 -.211E+02 -.496E+01 0.290E+01 0.462E+00 -.352E-03 0.686E-04 0.310E-03
0.565E+02 0.230E+01 0.320E+02 -.621E+02 -.414E+01 -.364E+02 0.556E+01 0.184E+01 0.434E+01 0.115E-05 -.237E-03 -.949E-04
0.898E+01 -.175E+02 0.175E+02 -.119E+02 0.193E+02 -.224E+02 0.292E+01 -.179E+01 0.486E+01 0.241E-03 -.254E-03 0.187E-03
-----------------------------------------------------------------------------------------------
0.844E+01 0.585E+01 0.607E+02 0.104E-11 -.249E-13 -.131E-12 -.844E+01 -.585E+01 -.607E+02 -.144E-01 -.412E-01 -.123E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58575 5.95213 11.87704 0.010922 0.003223 0.007088
0.28714 6.64510 12.47169 -0.019028 -0.018997 -0.003727
0.38100 7.91697 11.88980 -0.007195 0.014252 -0.012114
12.77255 8.03439 10.85717 0.007376 0.000005 0.009435
1.30964 8.85695 12.32293 -0.018337 -0.000488 -0.018615
2.12350 8.43860 13.36835 0.002944 -0.005496 0.004885
2.04423 7.15617 0.45966 -0.003768 -0.009480 0.004021
1.12863 6.20853 0.01885 -0.004126 -0.003281 -0.001292
2.89633 7.12243 1.67517 -0.003611 -0.019432 0.001472
3.02289 9.26549 0.73681 0.000355 0.005607 -0.001947
3.65764 9.01472 3.10617 -0.010647 -0.021756 -0.036394
4.59305 10.03658 3.25252 -0.010055 -0.010085 0.005675
4.67351 10.74407 4.45275 0.021822 0.020981 -0.005328
3.81468 10.40773 5.49693 -0.006509 0.014350 0.026317
2.88179 9.37253 5.35681 -0.004912 0.006727 0.013898
2.80280 8.67667 4.16492 0.008744 0.003345 -0.009170
4.46218 12.20122 7.02077 -0.008219 -0.010070 -0.005229
5.85091 12.29921 7.04625 -0.007222 0.018914 0.010741
6.43751 0.02374 7.61811 0.002154 -0.007447 0.002354
5.63059 1.03243 8.14587 0.006859 0.003307 0.003002
4.23752 0.94109 8.07629 -0.013658 0.019102 0.017208
3.65811 13.22400 7.51080 0.014033 -0.017422 -0.008377
7.17845 2.04766 9.85135 -0.007051 0.004975 0.003567
7.29840 3.41643 10.42342 -0.013210 0.006803 -0.008399
6.34447 4.23381 9.80884 0.005245 0.008220 0.008355
5.66511 3.44143 8.76285 -0.007148 -0.000634 -0.008437
6.13728 5.56298 10.16518 -0.017365 -0.003725 -0.019271
7.00443 6.04167 11.13806 0.017124 -0.002504 0.010963
7.98060 5.23289 11.72605 -0.001220 -0.009657 -0.001850
8.15150 3.88874 11.41364 0.015842 0.024079 0.022771
8.83318 6.08444 12.58165 -0.007766 -0.005964 -0.002890
7.19707 7.43370 11.62539 0.007109 -0.013160 -0.000866
9.26677 8.53651 12.56091 -0.000572 0.014399 -0.002197
10.27044 8.47662 0.06294 -0.000495 -0.000230 0.004496
11.26851 9.44094 0.08320 0.001196 0.010288 -0.010652
11.24502 10.48932 12.63752 -0.013023 -0.018598 0.004966
10.21148 10.59235 11.70681 -0.003371 -0.003741 -0.003803
9.22341 9.61400 11.66161 0.007652 0.005931 0.000988
12.60106 11.92280 0.42009 0.013523 -0.001236 -0.002370
0.46900 12.05079 0.79968 -0.005950 0.004319 0.008350
0.78487 12.44255 2.10666 -0.016670 -0.000827 -0.004129
13.22233 12.73909 2.99701 0.018435 -0.003664 -0.017053
11.88921 12.71633 2.56450 0.005397 -0.002016 -0.009455
11.57369 12.29427 1.28954 0.009727 0.000546 0.001220
12.56268 12.25627 5.28760 0.006094 0.009433 0.007741
12.61562 12.96947 6.56838 -0.003473 0.000700 0.004262
0.20421 0.48010 6.50804 0.006785 -0.005096 -0.021689
0.68996 0.53296 5.08447 0.009606 0.008774 0.000310
0.62705 1.16379 7.64467 -0.007072 -0.006118 0.005798
13.32552 0.96110 8.79196 -0.007955 -0.000262 0.017185
12.15569 0.20642 8.76189 0.008683 0.000628 -0.023461
11.78796 12.83177 7.67064 -0.008504 -0.003134 0.009308
11.45433 0.31648 10.05164 0.009136 0.007418 0.005361
0.05210 1.48589 10.20827 -0.003689 0.009844 -0.006227
11.92341 1.46407 12.21757 0.003400 0.006890 0.018533
10.57433 1.47296 12.61821 -0.002487 0.000273 0.000389
10.21235 1.91493 0.41877 -0.006862 -0.005823 -0.007698
11.18584 2.38100 1.30349 0.002986 0.000934 0.005880
12.53031 2.34811 0.92807 0.004249 -0.002211 -0.003450
12.90051 1.88063 13.14157 -0.002111 -0.002866 -0.006756
9.79103 3.36891 3.06141 0.015160 -0.012795 -0.003052
8.84133 4.00536 2.25579 -0.008451 0.005417 0.006577
7.76976 4.68121 2.84405 -0.013452 0.007849 0.007340
7.63763 4.72418 4.23011 0.017667 -0.010752 -0.013654
8.58476 4.07255 5.03322 -0.011115 0.005467 -0.001996
9.65071 3.39368 4.45664 -0.007208 0.006491 0.012017
5.39916 5.34194 5.38975 0.002409 0.025902 0.010338
5.12375 6.48012 6.34012 0.007134 0.002657 -0.004052
6.23393 7.33339 6.33532 -0.019059 0.015133 0.024697
7.17590 6.85043 5.30545 -0.000477 0.004023 -0.003086
6.38394 8.40687 7.21028 0.015977 -0.008091 -0.016474
5.31694 8.60755 8.07292 -0.008292 -0.009135 -0.006628
4.16166 7.82415 8.02849 0.003312 -0.013098 -0.008633
4.03215 6.72833 7.17208 -0.003985 0.007735 0.008623
3.16407 8.43996 8.94748 -0.001223 -0.009498 -0.002906
5.12161 9.70118 9.05318 0.008893 -0.002627 -0.006601
3.06082 10.72393 10.02646 0.003371 0.004354 -0.000056
1.69873 10.87864 9.74768 -0.016005 0.001489 -0.003256
1.02862 12.04647 10.10056 -0.000658 -0.012138 -0.001377
1.73299 13.12282 10.64694 0.005008 -0.018888 -0.003450
3.06145 12.92661 11.03742 0.010689 0.005356 0.008422
3.71922 11.72988 10.75442 0.000654 0.007851 0.005317
1.50128 3.63567 10.05303 0.011108 -0.004094 -0.002848
0.10185 3.05919 10.21408 -0.011186 0.009245 0.025724
12.57374 3.57919 9.22848 -0.003158 -0.014562 0.007728
12.96913 4.27652 8.13913 0.025337 0.001263 -0.004014
0.90656 4.50017 7.85526 -0.008644 -0.001564 -0.007612
1.86552 4.16602 8.74863 -0.013208 0.000701 -0.004537
11.07670 5.82771 7.92388 -0.002122 -0.000291 -0.003902
10.86948 6.95134 7.00812 0.000443 0.004243 -0.006454
11.51334 6.66520 5.79517 -0.002948 -0.005786 0.008471
12.30037 5.42052 5.98266 -0.011659 0.012015 0.004147
11.38817 7.49129 4.68132 0.004037 0.003006 -0.017650
10.63112 8.63798 4.89862 0.000862 -0.003030 0.005896
10.11069 8.97020 6.15134 -0.005249 0.006497 -0.000538
10.18797 8.13394 7.25175 -0.002131 -0.001366 0.022107
9.33458 10.21824 6.02974 -0.001413 -0.007615 -0.005021
10.09881 9.62350 3.92256 -0.001328 0.002216 -0.007564
8.61226 11.64884 4.14885 0.000552 0.023406 0.006590
7.81608 11.53367 3.00553 -0.007630 0.003328 -0.011155
7.02032 12.60329 2.59382 0.010767 -0.000941 0.019020
7.02370 0.38765 3.33995 0.006146 0.003020 0.011773
7.86284 0.51493 4.45299 -0.012136 -0.001686 -0.011117
8.65865 12.85958 4.85250 0.000482 0.000678 -0.001713
5.57562 1.73990 1.94080 -0.003384 -0.000180 -0.019299
4.38534 2.46492 2.04335 -0.010646 0.010507 -0.000197
3.74064 2.86748 0.87622 0.014824 -0.008373 0.006273
4.26449 2.54038 13.09246 -0.004514 -0.002898 -0.000116
5.45163 1.81223 13.01377 -0.015102 0.009688 0.014030
6.12711 1.41972 0.69768 0.000857 -0.000889 0.013578
12.05087 6.84450 10.95766 0.007672 -0.000154 0.007898
3.40268 8.43843 1.83003 0.010047 0.018221 0.043133
6.19607 2.14102 8.83060 -0.002016 0.008490 0.006078
8.39833 7.42226 12.37913 -0.005384 -0.006711 -0.004670
13.39996 12.95034 4.39542 0.003279 0.003265 0.009941
12.28166 1.04948 10.90194 0.016668 -0.004754 -0.009603
6.70925 5.59950 4.88211 -0.007634 -0.006562 -0.004813
3.76645 9.60332 9.49114 -0.008506 -0.001393 0.004640
12.04527 4.99245 7.33025 -0.003832 0.006062 -0.020071
9.30930 10.53312 4.66788 0.001378 -0.009660 0.005284
3.77527 11.03026 6.72025 0.014867 0.007341 -0.013407
12.15412 4.83367 12.12612 0.001612 0.004600 0.001964
12.53706 8.93680 10.06597 -0.001017 -0.001058 -0.000543
3.09150 6.19243 2.44308 -0.002546 0.018371 -0.006005
3.33387 10.43785 0.59632 -0.002515 -0.018807 0.007571
12.27725 11.43047 12.63211 0.007980 0.011360 0.017753
7.74617 1.02824 10.20249 0.000997 -0.006847 -0.000161
4.81289 3.82025 7.97044 0.004700 -0.004200 0.003870
9.75143 5.72208 13.29923 0.009200 0.001107 0.003112
6.48552 8.40440 11.41502 0.004717 0.007847 -0.001953
10.94097 2.75702 2.61598 -0.010351 0.003242 -0.000470
11.95020 11.22502 5.04495 -0.000177 0.000284 -0.005444
1.52367 1.26639 4.58510 -0.008260 -0.012058 0.004444
10.33768 13.26881 10.29306 -0.003725 -0.005119 -0.001714
2.26680 3.71809 11.02020 -0.005604 0.000198 -0.006661
1.23345 1.00687 10.85208 -0.014521 0.002268 -0.003202
4.70105 4.39282 5.10071 -0.004968 -0.014513 -0.007244
8.17099 7.41192 4.86833 0.008183 -0.002087 -0.007086
2.02721 8.03599 9.16328 -0.006135 -0.001580 -0.001563
5.93353 10.54269 9.39111 -0.012262 -0.001112 0.000933
6.19587 1.45931 3.14525 0.016863 -0.015028 -0.003965
10.52484 5.62355 9.00376 -0.003566 -0.003375 0.007586
13.05025 4.85657 5.20534 -0.000635 -0.001460 0.002849
8.77928 10.83416 6.93637 -0.002365 0.004277 0.002800
10.24113 9.64515 2.71495 -0.000642 0.000500 -0.004430
1.35354 9.86450 11.91505 0.000659 -0.012456 0.002760
1.02834 5.22397 0.47630 0.001022 0.002659 0.004536
5.23294 10.30737 2.41536 -0.002478 -0.002145 0.005686
5.38371 11.56295 4.55350 -0.004471 -0.006655 0.001660
2.19938 9.15501 6.17918 0.004495 0.005959 -0.001946
2.05927 7.88937 4.04260 0.001678 0.004375 0.001502
6.49125 11.49238 6.69816 0.002325 -0.005752 -0.005684
7.52195 0.07815 7.70310 -0.013555 -0.001236 0.003190
3.61684 1.72561 8.50402 0.013939 -0.010253 0.000713
2.58073 13.08127 7.50859 0.000853 0.003725 0.000487
5.37918 6.18468 9.69096 0.010025 -0.010005 -0.000754
8.92689 3.27839 11.87704 -0.005715 0.005116 0.003084
10.28509 7.67437 0.79285 -0.001603 0.008080 -0.010111
12.04359 9.39709 0.84674 -0.002187 0.001067 0.001837
10.17266 11.43567 11.02010 0.006370 -0.004394 0.002944
8.42111 9.70086 10.92904 0.019435 0.002409 0.005204
1.26752 11.79393 0.10453 0.012919 -0.003751 -0.008537
1.82612 12.47386 2.42860 0.003691 -0.000204 0.000253
11.08986 13.00615 3.24601 0.003606 -0.000301 -0.001190
10.53519 12.22603 0.97006 -0.005921 0.000440 -0.003463
1.49546 1.81969 7.61686 0.004533 -0.000267 -0.001719
10.92042 12.16976 7.70014 0.003914 0.003965 -0.005754
9.80640 1.09947 11.94283 0.010338 0.002774 0.004006
9.16531 1.87161 0.71779 0.008663 0.000034 -0.002936
13.28981 2.66329 1.64551 -0.001944 0.000314 -0.003178
0.48744 1.84031 12.88523 -0.006020 0.002050 0.003409
8.97458 4.04204 1.17850 -0.000214 -0.000875 -0.009826
7.05037 5.21149 2.21792 0.002717 -0.004312 0.002935
8.49119 4.12178 6.12086 0.001811 0.001635 -0.010951
10.40187 2.89427 5.07020 0.004231 -0.000608 0.002004
7.25875 9.05726 7.22300 -0.009092 -0.008348 -0.005192
3.13595 6.11235 7.15005 0.000180 0.003018 0.001023
1.12592 10.07794 9.28598 0.006894 0.016214 0.007004
13.43013 12.07053 9.93754 0.010669 0.004643 0.000691
3.58816 0.32639 11.55430 -0.005198 -0.012947 -0.004131
4.75850 11.60867 11.04885 -0.016830 -0.001062 -0.001831
13.24588 3.35703 11.22636 0.005178 -0.003850 -0.020483
11.51804 3.41258 9.43673 -0.001803 0.000920 0.002231
1.17562 4.96906 6.90832 0.000338 -0.003339 -0.000024
2.91701 4.38276 8.56640 0.009637 -0.004847 -0.006944
11.82178 7.24235 3.71187 -0.009435 0.002063 0.006533
9.73996 8.37895 8.21551 0.000814 -0.002955 -0.013183
7.79507 10.59406 2.45365 -0.002439 0.006183 0.003784
6.36484 12.48637 1.73229 -0.000817 0.002925 -0.000887
7.84727 1.45147 5.00638 -0.001555 -0.001642 -0.003009
9.29110 12.95476 5.73359 -0.014151 -0.001265 -0.015300
3.99824 2.71804 3.03171 0.006700 -0.001424 -0.007468
2.82032 3.44895 0.95149 0.006285 -0.002228 0.001203
5.86887 1.53023 12.04698 -0.001172 -0.002841 0.001748
7.06612 0.87330 0.62216 0.001138 -0.004644 0.000096
11.26935 6.59206 10.34411 0.003175 -0.001181 0.003761
3.74242 2.85771 12.19169 0.003442 -0.003823 0.009968
-----------------------------------------------------------------------------------
total drift: -0.012831 -0.047041 0.035502
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4229658393 eV
energy without entropy= -1428.4707240195 energy(sigma->0) = -1428.43888523
d Force = 0.1526337E-03[-0.115E-03, 0.420E-03] d Energy = 0.2032944E-03-0.507E-04
d Force = 0.1371647E+01[ 0.137E+01, 0.137E+01] d Ewald = 0.1371648E+01-0.750E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2151842E-03 (-0.7334322E-02)
number of electron 692.0000013 magnetization
augmentation part 29.5150722 magnetization
free energy = -0.142842318118E+04 energy without entropy= -0.142847099616E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.1203848E-03 (-0.1522861E-03)
number of electron 692.0000013 magnetization
augmentation part 29.5150103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9832
0.9832
free energy = -0.142842330157E+04 energy without entropy= -0.142847109709E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 892
total energy-change (2. order) : 0.8492236E-05 (-0.3862464E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5150103 magnetization
free energy = -0.142842329308E+04 energy without entropy= -0.142847110642E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1053 2 -55.1908 3 -55.2094 4 -57.1267 5 -55.0483
6 -55.2556 7 -55.2709 8 -55.1573 9 -57.1940 10 -57.2182
11 -55.3132 12 -54.3950 13 -54.2771 14 -55.8277 15 -54.3342
16 -54.4476 17 -55.6394 18 -54.2211 19 -54.3175 20 -55.3592
21 -54.3737 22 -54.2094 23 -57.3762 24 -55.4879 25 -55.4850
26 -57.4224 27 -55.3886 28 -55.4949 29 -55.4598 30 -55.3074
31 -57.3536 32 -57.4050 33 -55.2731 34 -54.0764 35 -54.0300
36 -55.3908 37 -53.8425 38 -54.1049 39 -55.5331 40 -54.1011
41 -54.2691 42 -55.2165 43 -54.2284 44 -54.0852 45 -57.2681
46 -55.2931 47 -55.3735 48 -57.2599 49 -55.2408 50 -55.4480
51 -55.2133 52 -55.1599 53 -56.9039 54 -57.4609 55 -55.3330
56 -54.1623 57 -54.2518 58 -55.6563 59 -54.1362 60 -54.2313
61 -55.9367 62 -54.3396 63 -54.5183 64 -55.3620 65 -54.6284
66 -54.4710 67 -57.1768 68 -55.3481 69 -55.3505 70 -57.2403
71 -55.1926 72 -55.2946 73 -55.3401 74 -55.2726 75 -57.2838
76 -57.1312 77 -55.2667 78 -54.1319 79 -54.1871 80 -55.7124
81 -54.0958 82 -54.1492 83 -56.4149 84 -54.9851 85 -54.9764
86 -55.9985 87 -55.1477 88 -54.5873 89 -57.8283 90 -55.5566
91 -55.5658 92 -57.6800 93 -55.3734 94 -55.3998 95 -55.3798
96 -55.3599 97 -57.3057 98 -57.2512 99 -55.4018 100 -54.4985
101 -54.3854 102 -55.8161 103 -54.2672 104 -54.4782 105 -55.4133
106 -53.7404 107 -53.8053 108 -53.6044 109 -53.9339 110 -54.0013
111 -70.2306 112 -70.5678 113 -70.8605 114 -70.8215 115 -70.6496
116 -70.5313 117 -70.5545 118 -70.6545 119 -71.1473 120 -70.7573
121 -77.2229 122 -75.7992 123 -75.7716 124 -75.8980 125 -75.9581
126 -76.8218 127 -76.0514 128 -76.1441 129 -76.0994 130 -76.1110
131 -77.2625 132 -76.0493 133 -75.8955 134 -75.4891 135 -75.7226
136 -77.1697 137 -75.8084 138 -75.9802 139 -75.9734 140 -75.8413
141 -77.0806 142 -76.6564 143 -76.4049 144 -76.0225 145 -75.9428
146 -37.9086 147 -38.0670 148 -37.5805 149 -37.5895 150 -37.7155
151 -37.7260 152 -37.4487 153 -37.4646 154 -37.7153 155 -37.6146
156 -38.3655 157 -38.1693 158 -37.2343 159 -37.3705 160 -36.9210
161 -37.2409 162 -37.2949 163 -37.3820 164 -37.5358 165 -37.3974
166 -38.2498 167 -38.0757 168 -37.1999 169 -37.6778 170 -37.3704
171 -37.3966 172 -37.5792 173 -37.6812 174 -37.9936 175 -37.8290
176 -38.1339 177 -38.2268 178 -37.2308 179 -37.6378 180 -37.3289
181 -37.1598 182 -37.8287 183 -38.0661 184 -38.1500 185 -37.7132
186 -38.2890 187 -38.3233 188 -37.6586 189 -37.6994 190 -37.5533
191 -37.7699 192 -36.8267 193 -36.9979 194 -37.2919 195 -37.5310
196 -39.8098 197 -36.7681
E-fermi : -0.3405 XC(G=0): -7.3938 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -22.6211 2.00000
4 -22.5868 2.00000
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352 1.1940 -0.00000
353 1.6527 -0.00000
354 1.6743 -0.00000
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356 1.8457 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.118 -4.353 -0.450 -0.028 -0.318 -0.105 -0.003 -0.071
-4.353 2.230 0.284 0.050 0.243 0.067 0.002 0.046
-0.450 0.284 1.880 -0.203 0.250 0.203 -0.040 0.035
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-0.318 0.243 0.250 0.205 1.532 0.035 0.027 0.131
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3852.68751 -48.04109 -2962.00999 -192.10897 2250.81136 1110.74682
Hartree 5952.82726 9569.90597 6516.27498 -323.73256 1149.04615 202.03411
E(xc) -2772.81265 -2774.97015 -2772.37788 1.05056 5.77399 4.87477
Local -10737.83702-18256.84662-12248.93200 544.10273 -3328.82955 -1233.31114
n-local -1260.13771 -1258.91281 -1258.41771 -8.13595 -0.10572 -5.10122
augment 137.01178 139.31855 140.79463 -0.40787 2.29900 0.23111
Kinetic 11610.00216 11711.10820 11662.79771 -19.59239 -80.25016 -75.41669
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8161494 -13.6204010 -17.0527224 1.1755502 -1.2549264 4.0577579
in kB -12.3949269 -8.9722860 -11.2332892 0.7743805 -0.8266686 2.6730024
external PRESSURE = -10.8668340 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.473E+02 -.145E+02 -.764E+02 0.509E+02 0.156E+02 0.787E+02 -.356E+01 -.113E+01 -.226E+01 0.992E-03 -.351E-03 -.340E-03
-.542E+02 0.692E+02 -.965E+02 0.547E+02 -.698E+02 0.971E+02 -.530E+00 0.650E+00 -.585E+00 0.263E-02 0.311E-02 -.809E-03
-.511E+02 -.254E+02 -.189E+02 0.518E+02 0.264E+02 0.187E+02 -.624E+00 -.105E+01 0.207E+00 0.345E-04 0.114E-02 0.380E-03
-.281E+02 -.326E+01 -.351E+01 0.317E+02 0.409E+01 0.616E+01 -.357E+01 -.833E+00 -.265E+01 0.871E-03 0.167E-02 0.116E-02
-.542E+02 -.753E+02 -.530E+01 0.543E+02 0.787E+02 0.361E+01 -.184E+00 -.341E+01 0.167E+01 0.218E-03 0.298E-02 0.137E-02
-.595E+02 -.793E+01 0.181E+01 0.589E+02 0.840E+01 -.295E+01 0.530E+00 -.486E+00 0.114E+01 -.143E-03 0.305E-02 -.103E-02
-.392E+02 0.108E+03 -.433E+02 0.387E+02 -.109E+03 0.431E+02 0.445E+00 0.107E+01 0.284E+00 0.131E-02 0.109E-02 -.135E-02
-.340E+02 0.147E+03 -.125E+03 0.337E+02 -.150E+03 0.127E+03 0.264E+00 0.292E+01 -.120E+01 0.204E-02 0.149E-02 -.271E-02
-.953E+01 0.684E+02 0.268E+02 0.700E+01 -.692E+02 -.303E+02 0.253E+01 0.781E+00 0.347E+01 0.433E-03 0.195E-02 -.580E-03
-.447E+02 0.228E+02 0.215E+02 0.418E+02 -.247E+02 -.244E+02 0.290E+01 0.194E+01 0.287E+01 -.149E-02 0.337E-03 0.102E-02
-.330E+02 0.220E+02 0.778E+01 0.343E+02 -.195E+02 -.224E+01 -.129E+01 -.252E+01 -.556E+01 0.348E-03 0.850E-03 0.711E-03
-.975E+02 -.444E+02 0.116E+03 0.990E+02 0.450E+02 -.117E+03 -.155E+01 -.706E+00 0.129E+01 -.374E-03 0.114E-02 -.315E-03
-.612E+02 -.905E+02 0.917E+02 0.632E+02 0.919E+02 -.923E+02 -.195E+01 -.147E+01 0.584E+00 0.164E-03 -.495E-03 0.171E-03
0.363E+02 -.329E+01 0.101E+03 -.364E+02 0.951E-01 -.108E+03 0.967E-01 0.321E+01 0.675E+01 0.152E-02 -.443E-03 0.131E-02
0.148E+03 0.606E+02 -.553E+01 -.149E+03 -.612E+02 0.658E+01 0.136E+01 0.623E+00 -.104E+01 0.248E-02 -.105E-02 0.394E-03
0.130E+03 0.986E+02 0.464E+01 -.131E+03 -.995E+02 -.464E+01 0.148E+01 0.907E+00 -.594E-02 0.202E-02 -.255E-04 -.172E-03
-.135E+02 -.715E+02 0.701E+02 0.171E+02 0.781E+02 -.684E+02 -.364E+01 -.653E+01 -.172E+01 -.479E-04 -.175E-02 -.152E-02
-.103E+03 0.104E+02 0.634E+02 0.105E+03 -.120E+02 -.636E+02 -.196E+01 0.162E+01 0.289E+00 -.129E-02 -.144E-02 -.181E-02
-.140E+03 -.166E+02 0.239E+02 0.142E+03 0.162E+02 -.242E+02 -.226E+01 0.412E+00 0.330E+00 -.175E-02 0.257E-03 -.120E-02
-.260E+02 -.205E+01 0.372E+02 0.235E+02 -.330E+01 -.404E+02 0.254E+01 0.536E+01 0.314E+01 -.829E-03 -.765E-03 -.240E-02
0.620E+02 -.834E+02 0.120E+02 -.634E+02 0.843E+02 -.113E+02 0.141E+01 -.835E+00 -.725E+00 0.120E-02 -.212E-02 -.333E-02
0.913E+02 -.592E+02 0.629E+02 -.933E+02 0.592E+02 -.629E+02 0.202E+01 -.690E-01 0.489E-01 0.586E-03 0.393E-03 -.208E-02
-.352E+02 -.168E+02 -.254E+02 0.361E+02 0.204E+02 0.277E+02 -.923E+00 -.353E+01 -.233E+01 0.249E-02 -.294E-03 -.309E-02
-.429E+02 0.288E+02 -.464E+02 0.439E+02 -.288E+02 0.473E+02 -.958E+00 -.251E-01 -.922E+00 0.279E-02 -.235E-03 -.161E-02
0.335E+02 -.471E+02 -.104E+02 -.339E+02 0.482E+02 0.107E+02 0.466E+00 -.110E+01 -.339E+00 -.104E-02 -.188E-02 -.165E-02
-.305E+02 -.311E+02 -.221E+02 0.320E+02 0.340E+02 0.251E+02 -.154E+01 -.296E+01 -.299E+01 -.825E-03 0.338E-04 0.130E-02
0.105E+03 -.647E+02 -.161E+01 -.107E+03 0.665E+02 0.307E+00 0.231E+01 -.180E+01 0.129E+01 -.185E-03 0.496E-03 0.324E-02
0.979E+02 -.194E+02 -.285E+02 -.988E+02 0.194E+02 0.277E+02 0.899E+00 -.363E-02 0.757E+00 -.178E-02 -.161E-02 0.422E-03
0.297E+02 0.525E+02 -.656E+02 -.293E+02 -.538E+02 0.655E+02 -.382E+00 0.126E+01 0.126E+00 0.429E-03 0.119E-02 0.485E-04
-.466E+02 0.832E+02 -.778E+02 0.490E+02 -.853E+02 0.795E+02 -.246E+01 0.217E+01 -.170E+01 0.207E-02 -.960E-03 -.388E-02
0.836E+02 0.255E+02 -.409E+02 -.857E+02 -.285E+02 0.385E+02 0.205E+01 0.298E+01 0.249E+01 0.509E-03 -.183E-03 -.147E-02
0.643E+02 0.175E+02 -.496E+02 -.656E+02 -.213E+02 0.479E+02 0.126E+01 0.372E+01 0.174E+01 -.562E-03 -.188E-03 0.672E-03
0.786E+02 -.569E+02 -.583E+02 -.744E+02 0.624E+02 0.592E+02 -.423E+01 -.547E+01 -.817E+00 -.730E-03 0.616E-03 0.119E-02
0.268E+02 0.589E+02 -.142E+03 -.264E+02 -.602E+02 0.144E+03 -.397E+00 0.133E+01 -.254E+01 -.220E-03 0.336E-03 0.102E-03
-.397E+02 0.547E+02 -.126E+03 0.408E+02 -.551E+02 0.127E+03 -.105E+01 0.470E+00 -.149E+01 -.863E-03 -.455E-03 -.962E-03
0.711E+02 0.132E+02 -.260E+01 -.765E+02 -.179E+02 0.237E+01 0.540E+01 0.467E+01 0.231E+00 -.192E-02 0.437E-03 0.128E-02
0.116E+03 -.847E+02 0.783E+02 -.116E+03 0.873E+02 -.805E+02 0.614E+00 -.259E+01 0.218E+01 -.177E-02 0.117E-02 0.492E-02
0.134E+03 -.798E+02 0.666E+02 -.135E+03 0.808E+02 -.687E+02 0.105E+01 -.941E+00 0.207E+01 -.266E-02 0.128E-02 0.392E-02
-.425E+02 -.794E+01 -.561E+02 0.441E+02 0.101E+02 0.625E+02 -.167E+01 -.220E+01 -.641E+01 -.213E-02 -.719E-03 0.121E-02
-.163E+03 0.327E+01 0.124E+01 0.165E+03 -.391E+01 -.238E+01 -.204E+01 0.646E+00 0.115E+01 -.428E-02 -.112E-02 -.694E-03
-.188E+03 -.171E+02 -.252E+02 0.191E+03 0.167E+02 0.253E+02 -.219E+01 0.383E+00 -.131E+00 -.360E-02 -.145E-02 0.278E-03
-.763E+02 -.283E+02 0.193E+02 0.756E+02 0.274E+02 -.259E+02 0.692E+00 0.971E+00 0.651E+01 -.319E-02 -.721E-03 0.267E-03
0.805E+02 -.486E+02 -.409E+02 -.819E+02 0.491E+02 0.416E+02 0.142E+01 -.498E+00 -.656E+00 -.334E-02 -.192E-02 0.699E-03
0.129E+03 -.842E+01 -.164E+02 -.132E+03 0.867E+01 0.161E+02 0.214E+01 -.242E+00 0.310E+00 -.392E-02 -.213E-02 -.292E-04
-.289E+02 -.767E+01 -.349E+02 0.286E+02 0.966E+01 0.388E+02 0.270E+00 -.199E+01 -.388E+01 -.113E-02 -.277E-03 -.496E-03
0.489E+02 0.302E+02 0.873E+01 -.498E+02 -.305E+02 -.775E+01 0.846E+00 0.294E+00 -.979E+00 -.118E-02 -.872E-03 0.846E-03
-.512E+02 -.595E+02 0.582E+02 0.519E+02 0.605E+02 -.577E+02 -.616E+00 -.984E+00 -.477E+00 -.216E-02 0.772E-03 0.102E-02
-.398E+02 -.469E+02 0.125E+02 0.390E+02 0.476E+02 -.839E+01 0.755E+00 -.691E+00 -.409E+01 -.278E-02 0.168E-02 -.829E-03
-.102E+03 -.766E+02 0.980E+02 0.105E+03 0.785E+02 -.982E+02 -.246E+01 -.185E+01 0.121E+00 -.309E-02 0.112E-02 -.293E-03
-.202E+02 -.159E+02 0.916E+02 0.210E+02 0.158E+02 -.922E+02 -.802E+00 0.955E-01 0.617E+00 -.152E-02 0.848E-03 0.813E-03
0.113E+03 0.453E+02 0.804E+02 -.114E+03 -.459E+02 -.807E+02 0.900E+00 0.688E+00 0.316E+00 -.863E-03 -.366E-03 0.229E-02
0.138E+03 0.830E+02 0.275E+02 -.141E+03 -.852E+02 -.272E+02 0.259E+01 0.224E+01 -.247E+00 0.247E-03 -.220E-02 0.414E-03
0.746E+02 0.295E+02 0.633E+02 -.734E+02 -.307E+02 -.669E+02 -.120E+01 0.117E+01 0.360E+01 0.717E-03 -.680E-03 0.106E-02
-.177E+02 -.436E+02 0.131E+02 0.167E+02 0.469E+02 -.176E+02 0.986E+00 -.337E+01 0.453E+01 0.108E-03 0.868E-03 0.104E-02
0.388E+02 -.160E+02 -.691E+02 -.405E+02 0.177E+02 0.748E+02 0.170E+01 -.173E+01 -.574E+01 -.520E-03 -.107E-02 -.101E-02
0.162E+03 0.220E+02 0.472E+01 -.164E+03 -.227E+02 -.624E+01 0.246E+01 0.749E+00 0.153E+01 0.782E-03 0.484E-04 -.529E-03
0.157E+03 0.165E+02 -.280E+02 -.159E+03 -.171E+02 0.278E+02 0.154E+01 0.615E+00 0.239E+00 0.532E-03 0.868E-03 -.118E-02
-.151E+02 -.381E+02 -.254E+02 0.168E+02 0.363E+02 0.181E+02 -.173E+01 0.178E+01 0.728E+01 -.227E-03 -.495E-03 -.103E-02
-.151E+03 -.867E+02 -.125E+03 0.153E+03 0.874E+02 0.126E+03 -.171E+01 -.714E+00 -.872E+00 -.903E-03 -.504E-03 -.112E-02
-.144E+03 -.396E+02 -.991E+02 0.146E+03 0.393E+02 0.994E+02 -.229E+01 0.270E+00 -.337E+00 -.764E-03 -.796E-03 -.642E-03
0.243E+01 -.260E+02 -.159E+02 -.845E+01 0.294E+02 0.183E+02 0.603E+01 -.344E+01 -.241E+01 0.612E-03 0.510E-03 0.919E-03
0.360E+02 -.372E+02 0.104E+03 -.365E+02 0.377E+02 -.107E+03 0.454E+00 -.532E+00 0.267E+01 0.160E-02 0.151E-02 0.116E-02
0.962E+02 -.627E+02 0.127E+03 -.971E+02 0.636E+02 -.128E+03 0.883E+00 -.929E+00 0.111E+01 0.231E-02 0.141E-02 0.107E-02
0.302E+02 0.403E+02 0.472E+02 -.265E+02 -.442E+02 -.502E+02 -.366E+01 0.390E+01 0.303E+01 0.156E-02 0.138E-02 0.737E-03
-.170E+02 0.491E+02 -.116E+03 0.169E+02 -.489E+02 0.117E+03 0.344E-01 -.218E+00 -.925E+00 0.120E-02 -.709E-03 0.850E-03
-.759E+02 0.532E+02 -.953E+02 0.769E+02 -.540E+02 0.964E+02 -.980E+00 0.789E+00 -.114E+01 0.650E-03 -.249E-03 0.610E-03
0.557E+02 -.222E+01 0.401E+02 -.574E+02 0.491E+01 -.373E+02 0.168E+01 -.268E+01 -.282E+01 0.364E-03 -.108E-02 0.241E-02
0.824E+02 0.500E+02 0.440E+02 -.835E+02 -.505E+02 -.436E+02 0.111E+01 0.577E+00 -.397E+00 0.183E-02 0.739E-03 0.243E-02
-.305E+02 -.235E+02 0.195E+02 0.307E+02 0.244E+02 -.189E+02 -.156E+00 -.945E+00 -.672E+00 0.310E-02 -.107E-02 0.193E-03
0.387E+02 -.109E+02 0.203E+02 -.412E+02 0.126E+02 -.172E+02 0.243E+01 -.174E+01 -.308E+01 0.248E-02 -.447E-03 0.205E-02
-.118E+03 -.443E+02 -.470E+01 0.121E+03 0.464E+02 0.462E+01 -.265E+01 -.212E+01 0.682E-01 0.192E-02 0.172E-02 0.238E-02
-.804E+02 0.194E+02 -.185E+02 0.814E+02 -.191E+02 0.181E+02 -.108E+01 -.260E+00 0.343E+00 0.207E-02 0.166E-02 0.128E-02
0.574E+02 0.914E+02 0.160E+01 -.580E+02 -.921E+02 -.235E+01 0.571E+00 0.752E+00 0.754E+00 0.853E-03 0.169E-02 0.213E-02
0.139E+03 0.952E+02 0.399E+02 -.141E+03 -.970E+02 -.401E+02 0.240E+01 0.178E+01 0.192E+00 0.215E-02 -.666E-03 0.829E-03
-.732E+01 0.743E+02 0.413E+01 0.976E+01 -.766E+02 -.686E+01 -.245E+01 0.223E+01 0.273E+01 0.509E-03 0.134E-02 -.950E-03
-.533E+02 0.448E+02 -.423E+02 0.545E+02 -.477E+02 0.394E+02 -.119E+01 0.287E+01 0.294E+01 -.413E-03 0.733E-03 -.709E-03
-.186E+02 0.299E+00 -.742E+02 0.156E+02 0.503E+01 0.764E+02 0.300E+01 -.533E+01 -.211E+01 0.529E-05 0.229E-02 -.149E-02
0.768E+02 0.649E+02 0.551E+02 -.786E+02 -.665E+02 -.567E+02 0.177E+01 0.163E+01 0.151E+01 0.226E-02 0.175E-02 -.165E-03
0.716E+02 0.623E+02 0.164E+02 -.737E+02 -.632E+02 -.168E+02 0.210E+01 0.811E+00 0.348E+00 0.182E-03 0.128E-02 0.601E-03
-.755E+02 0.341E+02 -.636E+02 0.788E+02 -.407E+02 0.623E+02 -.328E+01 0.661E+01 0.132E+01 -.287E-03 0.116E-02 -.182E-03
-.145E+03 -.658E+02 -.143E+03 0.146E+03 0.669E+02 0.144E+03 -.172E+01 -.119E+01 -.887E+00 0.112E-02 0.192E-02 -.250E-02
-.155E+03 -.243E+02 -.147E+03 0.157E+03 0.244E+02 0.148E+03 -.257E+01 -.898E-01 -.149E+01 0.385E-03 0.307E-02 -.297E-02
-.470E+02 -.542E+02 0.335E+02 0.440E+02 0.540E+02 -.374E+02 0.301E+01 0.163E+00 0.389E+01 -.104E-02 -.441E-03 0.570E-03
0.199E+00 -.718E+02 -.466E+02 0.459E+00 0.731E+02 0.487E+02 -.666E+00 -.123E+01 -.202E+01 0.500E-04 -.131E-02 -.258E-03
0.118E+03 -.977E-01 0.120E+02 -.120E+03 -.963E+00 -.112E+02 0.204E+01 0.105E+01 -.806E+00 0.905E-03 -.606E-03 -.543E-03
-.215E+02 0.755E+01 0.830E+02 0.252E+02 -.110E+02 -.793E+02 -.370E+01 0.345E+01 -.365E+01 -.149E-02 0.231E-03 0.121E-02
-.829E+02 -.705E+02 0.157E+03 0.845E+02 0.711E+02 -.158E+03 -.160E+01 -.606E+00 0.142E+01 -.376E-03 0.302E-02 0.239E-02
-.135E+03 -.552E+02 0.691E+02 0.138E+03 0.550E+02 -.693E+02 -.318E+01 0.169E+00 0.133E+00 -.547E-03 0.280E-02 0.250E-02
0.418E+02 -.241E+02 0.552E+02 -.424E+02 0.285E+02 -.577E+02 0.553E+00 -.441E+01 0.251E+01 0.285E-03 -.114E-03 -.134E-03
0.102E+02 -.269E+02 -.192E+02 -.109E+02 0.284E+02 0.191E+02 0.694E+00 -.152E+01 0.597E-01 0.294E-02 0.921E-03 0.728E-03
-.756E+02 0.658E+01 0.110E+03 0.757E+02 -.570E+01 -.112E+03 -.889E-01 -.876E+00 0.139E+01 0.281E-02 0.268E-02 0.620E-03
-.150E+02 -.267E+02 0.957E+02 0.127E+02 0.307E+02 -.973E+02 0.230E+01 -.401E+01 0.158E+01 0.185E-02 0.228E-02 0.328E-03
-.131E+03 0.534E+02 0.166E+03 0.132E+03 -.540E+02 -.169E+03 -.884E+00 0.603E+00 0.296E+01 0.291E-02 0.181E-02 0.241E-02
-.104E+03 0.535E+02 0.793E+02 0.105E+03 -.543E+02 -.801E+02 -.513E+00 0.735E+00 0.724E+00 0.180E-02 0.684E-03 0.406E-04
-.448E+02 -.289E+01 -.804E+02 0.450E+02 0.258E+01 0.813E+02 -.215E+00 0.310E+00 -.826E+00 0.230E-02 -.851E-03 0.463E-03
0.242E+02 -.378E+02 -.136E+03 -.258E+02 0.387E+02 0.138E+03 0.161E+01 -.886E+00 -.268E+01 0.226E-02 0.150E-02 -.555E-03
-.178E+02 0.206E+02 -.452E+02 0.201E+02 -.242E+02 0.464E+02 -.225E+01 0.361E+01 -.111E+01 -.151E-03 -.982E-03 0.293E-03
-.276E+02 0.704E+02 0.365E+02 0.301E+02 -.734E+02 -.341E+02 -.252E+01 0.305E+01 -.235E+01 0.922E-03 -.221E-02 -.105E-02
0.400E+02 -.337E+02 0.621E+02 -.432E+02 0.386E+02 -.644E+02 0.317E+01 -.490E+01 0.235E+01 0.805E-03 -.214E-02 -.270E-02
0.652E+02 0.828E+02 0.156E+03 -.658E+02 -.844E+02 -.157E+03 0.613E+00 0.163E+01 0.112E+01 0.152E-02 -.274E-02 -.257E-02
0.829E+02 0.484E+02 0.160E+03 -.839E+02 -.492E+02 -.162E+03 0.999E+00 0.838E+00 0.175E+01 0.118E-02 -.175E-02 -.256E-02
0.185E+02 0.161E+02 0.296E+02 -.142E+02 -.216E+02 -.283E+02 -.430E+01 0.550E+01 -.135E+01 0.166E-02 -.301E-02 -.982E-03
-.834E+01 -.108E+03 -.659E+02 0.863E+01 0.110E+03 0.672E+02 -.307E+00 -.191E+01 -.127E+01 0.149E-02 -.204E-02 0.955E-04
-.454E+02 -.950E+02 -.713E+02 0.463E+02 0.957E+02 0.726E+02 -.908E+00 -.694E+00 -.136E+01 0.572E-03 0.602E-03 -.810E-03
0.626E+02 -.263E+01 0.327E+02 -.667E+02 0.452E+01 -.392E+02 0.405E+01 -.189E+01 0.648E+01 -.923E-03 -.199E-02 -.304E-03
0.112E+03 -.467E+02 -.863E+02 -.114E+03 0.477E+02 0.882E+02 0.188E+01 -.995E+00 -.191E+01 -.220E-02 -.340E-02 -.688E-04
0.107E+03 -.720E+02 -.420E+02 -.108E+03 0.726E+02 0.417E+02 0.972E+00 -.692E+00 0.331E+00 -.142E-02 -.119E-02 -.803E-03
0.438E+02 -.420E+02 0.298E+02 -.451E+02 0.429E+02 -.316E+02 0.129E+01 -.836E+00 0.179E+01 0.783E-03 0.910E-03 -.107E-02
-.282E+02 0.454E+02 0.580E+02 0.279E+02 -.452E+02 -.591E+02 0.302E+00 -.202E+00 0.111E+01 0.358E-02 -.106E-02 -.160E-02
-.619E+02 0.716E+02 0.532E+02 0.629E+02 -.720E+02 -.544E+02 -.106E+01 0.453E+00 0.123E+01 0.309E-02 -.235E-02 -.375E-02
0.111E+03 0.410E+01 0.643E+02 -.116E+03 -.386E+01 -.657E+02 0.502E+01 -.243E+00 0.144E+01 0.254E-02 0.342E-02 -.304E-02
-.131E+03 0.345E+02 -.871E+01 0.140E+03 -.357E+02 0.763E+01 -.849E+01 0.119E+01 0.111E+01 0.437E-03 0.272E-02 -.255E-02
-.437E+02 0.378E+02 0.520E+02 0.457E+02 -.394E+02 -.553E+02 -.202E+01 0.156E+01 0.325E+01 -.218E-04 -.854E-03 -.448E-02
0.835E+02 -.729E+02 -.121E+03 -.847E+02 0.754E+02 0.126E+03 0.120E+01 -.253E+01 -.494E+01 0.123E-02 -.460E-03 0.332E-03
-.966E+02 -.128E+02 0.722E+02 0.100E+03 0.117E+02 -.745E+02 -.357E+01 0.108E+01 0.232E+01 -.543E-02 -.260E-03 -.229E-02
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-----------------------------------------------------------------------------------------------
0.845E+01 0.581E+01 0.607E+02 0.174E-12 0.341E-12 0.117E-12 -.849E+01 -.587E+01 -.607E+02 0.190E-01 0.147E-01 -.350E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58563 5.95200 11.87727 0.001304 -0.003153 0.002483
0.28684 6.64469 12.47183 -0.011956 -0.012471 0.000881
0.38090 7.91665 11.88986 -0.008566 0.009363 -0.010949
12.77252 8.03408 10.85734 0.002767 -0.001411 0.005335
1.30953 8.85658 12.32277 -0.011134 -0.003789 -0.009857
2.12343 8.43826 13.36843 -0.002569 -0.005828 -0.001760
2.04397 7.15588 0.45983 -0.002076 -0.005667 0.004619
1.12832 6.20830 0.01914 -0.008192 -0.004441 -0.003238
2.89622 7.12216 1.67523 -0.004457 -0.008219 -0.002542
3.02294 9.26515 0.73666 -0.000516 -0.007028 0.003076
3.65748 9.01452 3.10610 -0.008891 -0.015849 -0.024329
4.59298 10.03639 3.25263 -0.009536 -0.010997 0.003585
4.67345 10.74407 4.45284 0.017278 0.013083 -0.012142
3.81449 10.40790 5.49692 -0.003838 0.015486 0.023823
2.88156 9.37279 5.35702 -0.007387 0.002593 0.006654
2.80265 8.67678 4.16510 0.005740 0.001219 -0.010954
4.46209 12.20124 7.02099 -0.000168 -0.003316 -0.004232
5.85097 12.29945 7.04661 -0.007584 0.007708 0.005604
6.43768 0.02385 7.61840 -0.001487 -0.005495 0.004434
5.63081 1.03253 8.14623 -0.000716 0.003394 0.003908
4.23761 0.94134 8.07674 -0.006638 0.004103 0.010330
3.65815 13.22407 7.51118 0.010674 -0.013720 -0.005101
7.17822 2.04772 9.85195 -0.005323 0.005001 0.005887
7.29828 3.41655 10.42384 -0.007363 0.009899 -0.000129
6.34466 4.23405 9.80906 0.001106 -0.001077 -0.000672
5.66534 3.44147 8.76289 -0.002129 0.001949 -0.002277
6.13735 5.56309 10.16489 -0.004540 0.005156 -0.005821
7.00464 6.04203 11.13795 0.008894 -0.006315 0.001381
7.98054 5.23312 11.72605 0.002776 0.000745 0.005385
8.15141 3.88911 11.41419 0.006560 0.012777 0.013152
8.83306 6.08476 12.58182 -0.000356 -0.009364 0.002081
7.19732 7.43394 11.62538 0.000233 -0.003088 -0.003704
9.26698 8.53680 12.56077 0.001642 0.011709 -0.001112
10.27057 8.47687 0.06287 -0.000000 0.003448 0.004367
11.26867 9.44119 0.08334 0.004232 0.010248 -0.007416
11.24536 10.48937 12.63749 -0.009989 -0.012909 0.002458
10.21193 10.59238 11.70656 0.002231 0.001198 -0.006717
9.22392 9.61407 11.66124 0.006534 0.006376 -0.000035
12.60173 11.92279 0.42001 0.009198 0.000141 -0.001888
0.46958 12.05082 0.79968 0.000719 0.002663 0.002024
0.78537 12.44265 2.10659 -0.005620 -0.001112 -0.000974
13.22298 12.73901 2.99696 0.012301 -0.000347 -0.012656
11.88985 12.71647 2.56432 0.005898 -0.001635 -0.006825
11.57434 12.29439 1.28944 0.008781 0.000640 -0.001179
12.56292 12.25640 5.28751 0.003961 0.005582 0.008008
12.61583 12.96957 6.56827 -0.004886 0.000907 0.006980
0.20452 0.48004 6.50797 0.008272 -0.003288 -0.015437
0.69045 0.53285 5.08458 0.007413 0.005031 -0.000487
0.62737 1.16367 7.64474 -0.006998 -0.007928 0.005392
13.32577 0.96104 8.79202 -0.005121 -0.000346 0.011736
12.15591 0.20651 8.76170 0.005438 0.002671 -0.015519
11.78803 12.83200 7.67056 -0.005747 -0.003104 0.001905
11.45438 0.31664 10.05153 0.010840 0.006281 0.001663
0.05233 1.48570 10.20829 -0.005220 0.014132 -0.007576
11.92355 1.46412 12.21757 0.001874 0.005323 0.016214
10.57439 1.47290 12.61826 0.001529 -0.000140 -0.000345
10.21237 1.91473 0.41883 -0.000619 -0.004318 -0.005878
11.18590 2.38096 1.30355 0.002797 -0.000435 0.004822
12.53040 2.34808 0.92817 0.004915 -0.001962 -0.002818
12.90060 1.88064 13.14163 -0.001712 -0.002651 -0.006807
9.79099 3.36887 3.06137 0.009408 -0.009033 -0.001626
8.84117 4.00527 2.25564 -0.005155 0.003102 0.007341
7.76960 4.68119 2.84393 -0.010759 0.005149 0.002779
7.63743 4.72426 4.22987 0.012152 -0.009823 -0.008961
8.58453 4.07288 5.03315 -0.007169 0.002776 -0.002512
9.65054 3.39390 4.45672 -0.004569 0.006039 0.007767
5.39891 5.34204 5.38948 -0.006155 0.014009 0.006054
5.12344 6.48005 6.33988 0.002633 0.005402 -0.001476
6.23349 7.33344 6.33525 -0.011691 0.006874 0.011278
7.17556 6.85051 5.30522 -0.002557 0.003737 -0.002577
6.38382 8.40672 7.20996 0.006513 -0.002576 -0.006714
5.31674 8.60743 8.07270 -0.003344 -0.009060 -0.009582
4.16157 7.82393 8.02818 -0.001548 -0.004093 -0.000072
4.03182 6.72834 7.17194 0.000447 0.001018 0.000342
3.16397 8.43964 8.94742 -0.000783 -0.007697 -0.001653
5.12149 9.70096 9.05307 0.002137 -0.007937 -0.007725
3.06070 10.72363 10.02651 0.001455 0.002923 0.000038
1.69857 10.87835 9.74767 -0.012994 0.002183 -0.001717
1.02857 12.04619 10.10043 -0.000234 -0.006677 0.000195
1.73312 13.12253 10.64685 0.002222 -0.017741 -0.002714
3.06149 12.92620 11.03759 0.008710 0.004071 0.008972
3.71916 11.72941 10.75465 -0.003350 0.004028 0.003219
1.50137 3.63568 10.05281 0.006149 -0.003904 -0.008621
0.10185 3.05917 10.21410 -0.006975 0.009327 0.019030
12.57373 3.57920 9.22840 0.000332 -0.011277 0.004656
12.96920 4.27655 8.13895 0.013930 -0.002049 -0.001726
0.90632 4.49995 7.85482 0.001162 -0.002862 -0.006358
1.86539 4.16585 8.74814 -0.007062 -0.001712 -0.002024
11.07665 5.82777 7.92375 -0.006662 -0.002356 0.003574
10.86916 6.95124 7.00785 0.000456 0.000798 -0.002778
11.51299 6.66503 5.79493 -0.006491 -0.002431 0.005989
12.29997 5.42042 5.98264 -0.007183 0.009615 -0.004533
11.38772 7.49124 4.68106 0.002489 0.000982 -0.011297
10.63085 8.63799 4.89850 -0.002038 -0.001540 0.005923
10.11045 8.97017 6.15127 -0.005189 0.002768 0.002413
10.18774 8.13372 7.25174 -0.004923 0.006362 0.014236
9.33450 10.21829 6.02975 -0.006156 -0.002008 0.004196
10.09855 9.62381 3.92250 0.001608 -0.002311 0.000875
8.61215 11.64907 4.14902 0.001242 0.021761 0.007604
7.81590 11.53388 3.00571 -0.005352 0.002379 -0.007755
7.02019 12.60338 2.59400 0.007330 0.003966 0.017961
7.02363 0.38788 3.34011 0.007751 -0.004275 0.008378
7.86278 0.51508 4.45305 -0.008256 0.000011 -0.005275
8.65868 12.85968 4.85273 -0.003554 0.003816 -0.004918
5.57561 1.74014 1.94067 -0.005723 0.001384 -0.010787
4.38539 2.46535 2.04332 -0.007442 0.009592 0.002114
3.74063 2.86767 0.87623 0.009181 -0.004776 0.004590
4.26415 2.54032 13.09240 -0.004415 -0.002771 0.001460
5.45128 1.81230 13.01380 -0.013956 0.007057 0.009613
6.12686 1.41989 0.69773 0.003046 -0.001767 0.007320
12.05060 6.84430 10.95787 0.005575 -0.000725 0.008081
3.40263 8.43824 1.83019 0.005898 0.012139 0.032946
6.19613 2.14110 8.83105 -0.001203 0.006017 0.005607
8.39842 7.42258 12.37920 -0.004684 -0.007330 -0.005438
13.40040 12.95029 4.39549 0.005203 0.001855 0.004174
12.28192 1.04946 10.90181 0.010060 -0.004850 -0.001774
6.70872 5.59942 4.88185 0.001590 0.001371 -0.007015
3.76627 9.60304 9.49111 -0.006879 -0.003562 0.003205
12.04515 4.99246 7.33000 -0.004737 0.004188 -0.009871
9.30918 10.53329 4.66797 -0.000300 -0.007778 0.006388
3.77529 11.03048 6.71996 0.011166 0.009640 -0.004614
12.15386 4.83349 12.12611 0.002523 0.006346 0.002775
12.53705 8.93635 10.06596 -0.000521 -0.000465 -0.002054
3.09153 6.19233 2.44300 -0.000669 0.006555 0.001297
3.33420 10.43720 0.59600 0.003493 -0.004404 0.002378
12.27780 11.43059 12.63210 0.005689 0.006142 0.015851
7.74588 1.02828 10.20327 -0.002037 -0.004601 0.002382
4.81343 3.82022 7.97023 0.002447 -0.001472 -0.001611
9.75124 5.72232 13.29967 0.000746 0.004356 -0.000265
6.48573 8.40481 11.41508 0.010544 0.000647 -0.000768
10.94093 2.75700 2.61601 -0.009023 0.002679 0.000434
11.95032 11.22515 5.04488 0.001099 0.002257 -0.005751
1.52423 1.26608 4.58518 -0.002248 -0.011151 0.004197
10.33767 13.26901 10.29283 -0.002304 -0.002151 -0.002249
2.26696 3.71823 11.01982 -0.001631 0.000909 -0.004128
1.23356 1.00673 10.85198 -0.009309 -0.002051 -0.001886
4.70073 4.39278 5.10032 -0.000547 -0.003200 -0.005019
8.17072 7.41199 4.86812 0.003434 -0.003475 -0.007730
2.02718 8.03563 9.16346 -0.004387 -0.003873 -0.001410
5.93333 10.54236 9.39111 -0.005944 0.004023 0.003299
6.19599 1.45943 3.14517 0.011895 -0.007271 -0.004376
10.52491 5.62375 9.00389 0.001521 -0.001233 -0.001072
13.04981 4.85637 5.20526 -0.003690 -0.001547 0.002579
8.77932 10.83435 6.93662 0.003570 -0.001756 -0.006362
10.24099 9.64568 2.71502 -0.000258 0.002593 -0.011541
1.35361 9.86403 11.91488 0.000321 -0.010155 0.001282
1.02795 5.22381 0.47664 0.001021 0.002002 0.005401
5.23309 10.30692 2.41538 -0.004729 -0.002518 0.009303
5.38365 11.56275 4.55343 -0.001383 -0.002917 0.002886
2.19896 9.15526 6.17926 0.005868 0.007077 -0.002416
2.05910 7.88935 4.04271 0.003510 0.007325 0.003029
6.49131 11.49242 6.69825 -0.001308 0.000193 -0.003037
7.52201 0.07845 7.70332 -0.010209 -0.002192 0.003307
3.61714 1.72579 8.50425 0.009179 -0.004695 0.004533
2.58061 13.08131 7.50901 0.005905 0.004828 0.000697
5.37947 6.18476 9.69069 0.005864 -0.007397 -0.004129
8.92630 3.27855 11.87787 -0.002281 0.004297 0.005304
10.28514 7.67481 0.79284 -0.002188 0.005118 -0.007768
12.04371 9.39765 0.84714 -0.005723 0.000083 -0.001258
10.17325 11.43579 11.01976 0.006821 -0.007769 0.005052
8.42172 9.70083 10.92856 0.019232 0.002714 0.004387
1.26826 11.79392 0.10450 0.009446 -0.002353 -0.005309
1.82674 12.47409 2.42862 -0.000560 -0.000598 -0.001737
11.09047 13.00637 3.24580 0.003969 -0.000072 -0.001156
10.53581 12.22622 0.96982 -0.004456 0.000861 -0.002941
1.49590 1.81940 7.61700 0.004398 -0.000438 -0.001637
10.92036 12.17024 7.69983 0.002660 0.003070 -0.004962
9.80648 1.09950 11.94294 0.008581 0.001389 0.002030
9.16552 1.87127 0.71801 0.004628 -0.000292 -0.002468
13.28994 2.66320 1.64562 -0.002540 0.000294 -0.003484
0.48750 1.84035 12.88524 -0.005213 0.002124 0.003652
8.97448 4.04177 1.17826 -0.001191 -0.000464 -0.006844
7.05028 5.21131 2.21773 0.000430 -0.002873 0.001440
8.49104 4.12218 6.12078 0.000940 0.002146 -0.010229
10.40180 2.89444 5.07025 0.002402 0.000906 0.001793
7.25851 9.05709 7.22284 -0.005827 -0.006724 -0.006342
3.13571 6.11238 7.14993 -0.002138 0.002105 0.001232
1.12570 10.07775 9.28613 0.005786 0.013583 0.005425
13.43006 12.07067 9.93736 0.012074 0.003307 0.000784
3.58818 0.32572 11.55476 -0.004536 -0.010894 -0.003367
4.75831 11.60768 11.04901 -0.014110 0.000359 0.000124
13.24599 3.35719 11.22622 0.003808 -0.003905 -0.016784
11.51802 3.41302 9.43676 -0.003097 0.000180 0.002510
1.17552 4.96854 6.90783 -0.000177 -0.002756 -0.001819
2.91712 4.38224 8.56585 0.003940 -0.005350 -0.007369
11.82125 7.24247 3.71172 -0.007557 0.000364 0.001645
9.73973 8.37896 8.21541 0.000929 -0.004228 -0.011944
7.79510 10.59429 2.45394 -0.003232 0.004047 0.002201
6.36468 12.48655 1.73241 0.000365 0.002848 0.000731
7.84735 1.45161 5.00658 -0.002075 -0.002609 -0.004397
9.29118 12.95471 5.73381 -0.014819 -0.000304 -0.015589
3.99838 2.71873 3.03167 0.007379 -0.001605 -0.007912
2.82023 3.44921 0.95147 0.008695 -0.003439 0.001455
5.86848 1.53014 12.04694 -0.002112 -0.002367 0.004372
7.06582 0.87346 0.62204 0.002161 -0.005301 0.000448
11.26898 6.59178 10.34418 0.008733 0.000201 0.007713
3.74200 2.85752 12.19164 0.003095 -0.003906 0.010175
-----------------------------------------------------------------------------------
total drift: -0.013882 -0.053200 0.032520
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4232930765 eV
energy without entropy= -1428.4711064213 energy(sigma->0) = -1428.43923086
d Force = 0.3014997E-03[ 0.259E-03, 0.344E-03] d Energy = 0.3272372E-03-0.257E-04
d Force = 0.4427181E+00[ 0.443E+00, 0.443E+00] d Ewald = 0.4427184E+00-0.237E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000327 1 .order -0.000301 -0.000344 -0.000259
(g-gl).g = 0.207E-02 g.g = 0.225E-02 gl.gl = 0.160E-02
g(Force) = 0.225E-02 g(Stress)= 0.000E+00 ortho =-0.264E-03
gamma = 1.29000
trial = 0.18053
opt step = 0.72212 (harmonic = 0.72980) maximal distance =0.00331576
next E = -1428.423661 (d E = -0.00070)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.7992943E-03 (-0.6528986E-01)
number of electron 692.0000013 magnetization
augmentation part 29.5152263 magnetization
free energy = -0.142842250227E+04 energy without entropy= -0.142847042224E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1029673E-02 (-0.1325055E-02)
number of electron 692.0000013 magnetization
augmentation part 29.5150129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0063
1.0063
free energy = -0.142842353195E+04 energy without entropy= -0.142847148552E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.7615572E-04 (-0.3584856E-04)
number of electron 692.0000013 magnetization
augmentation part 29.5152765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5060
0.9711 2.0410
free energy = -0.142842345579E+04 energy without entropy= -0.142847147525E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) : 0.1964108E-05 (-0.1577596E-04)
number of electron 692.0000013 magnetization
augmentation part 29.5152511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4039
2.2974 0.9572 0.9572
free energy = -0.142842345383E+04 energy without entropy= -0.142847140805E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 5) ---------------------------------------
eigenvalue-minimisations : 708
total energy-change (2. order) :-0.6313712E-06 (-0.2856260E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5152511 magnetization
free energy = -0.142842345446E+04 energy without entropy= -0.142847147799E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1024 2 -55.1915 3 -55.2100 4 -57.1250 5 -55.0493
6 -55.2566 7 -55.2713 8 -55.1574 9 -57.1930 10 -57.2182
11 -55.3115 12 -54.3939 13 -54.2751 14 -55.8274 15 -54.3332
16 -54.4467 17 -55.6411 18 -54.2221 19 -54.3175 20 -55.3593
21 -54.3739 22 -54.2105 23 -57.3761 24 -55.4878 25 -55.4843
26 -57.4232 27 -55.3886 28 -55.4961 29 -55.4598 30 -55.3072
31 -57.3537 32 -57.4043 33 -55.2748 34 -54.0776 35 -54.0321
36 -55.3922 37 -53.8448 38 -54.1064 39 -55.5328 40 -54.1007
41 -54.2686 42 -55.2163 43 -54.2287 44 -54.0856 45 -57.2674
46 -55.2928 47 -55.3728 48 -57.2590 49 -55.2401 50 -55.4472
51 -55.2127 52 -55.1594 53 -56.9050 54 -57.4611 55 -55.3343
56 -54.1636 57 -54.2528 58 -55.6578 59 -54.1375 60 -54.2325
61 -55.9379 62 -54.3403 63 -54.5181 64 -55.3628 65 -54.6292
66 -54.4722 67 -57.1745 68 -55.3479 69 -55.3499 70 -57.2420
71 -55.1922 72 -55.2945 73 -55.3390 74 -55.2709 75 -57.2824
76 -57.1315 77 -55.2665 78 -54.1314 79 -54.1878 80 -55.7132
81 -54.0968 82 -54.1491 83 -56.4159 84 -54.9855 85 -54.9778
86 -56.0001 87 -55.1471 88 -54.5880 89 -57.8294 90 -55.5569
91 -55.5661 92 -57.6788 93 -55.3736 94 -55.4000 95 -55.3804
96 -55.3604 97 -57.3053 98 -57.2522 99 -55.4009 100 -54.4979
101 -54.3853 102 -55.8168 103 -54.2665 104 -54.4777 105 -55.4145
106 -53.7413 107 -53.8057 108 -53.6049 109 -53.9344 110 -54.0020
111 -70.2266 112 -70.5645 113 -70.8619 114 -70.8231 115 -70.6487
116 -70.5321 117 -70.5550 118 -70.6526 119 -71.1497 120 -70.7585
121 -77.2259 122 -75.7961 123 -75.7695 124 -75.9003 125 -75.9605
126 -76.8208 127 -76.0504 128 -76.1458 129 -76.0978 130 -76.1077
131 -77.2642 132 -76.0471 133 -75.8963 134 -75.4903 135 -75.7251
136 -77.1705 137 -75.8021 138 -75.9827 139 -75.9727 140 -75.8428
141 -77.0814 142 -76.6559 143 -76.4011 144 -76.0192 145 -75.9452
146 -37.9121 147 -38.0675 148 -37.5753 149 -37.5932 150 -37.7148
151 -37.7211 152 -37.4419 153 -37.4674 154 -37.7223 155 -37.6103
156 -38.3710 157 -38.1729 158 -37.2380 159 -37.3683 160 -36.9190
161 -37.2428 162 -37.2903 163 -37.3771 164 -37.5362 165 -37.3973
166 -38.2487 167 -38.0772 168 -37.2022 169 -37.6820 170 -37.3707
171 -37.3977 172 -37.5766 173 -37.6831 174 -37.9949 175 -37.8274
176 -38.1385 177 -38.2280 178 -37.2326 179 -37.6378 180 -37.3319
181 -37.1625 182 -37.8312 183 -38.0672 184 -38.1501 185 -37.7094
186 -38.2926 187 -38.3245 188 -37.6609 189 -37.6975 190 -37.5500
191 -37.7695 192 -36.8261 193 -36.9951 194 -37.2897 195 -37.5332
196 -39.8015 197 -36.7692
E-fermi : -0.3414 XC(G=0): -7.3939 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9470 2.00000
2 -22.6636 2.00000
3 -22.6276 2.00000
4 -22.5887 2.00000
5 -22.5832 2.00000
6 -22.5275 2.00000
7 -22.5100 2.00000
8 -22.4921 2.00000
9 -22.4183 2.00000
10 -22.3979 2.00000
11 -22.3581 2.00000
12 -22.3549 2.00000
13 -22.3128 2.00000
14 -22.2412 2.00000
15 -22.1786 2.00000
16 -22.0564 2.00000
17 -22.0341 2.00000
18 -21.9328 2.00000
19 -21.8842 2.00000
20 -21.8568 2.00000
21 -21.8411 2.00000
22 -21.8102 2.00000
23 -21.7587 2.00000
24 -21.6936 2.00000
25 -21.4624 2.00000
26 -20.2457 2.00000
27 -19.9101 2.00000
28 -19.8460 2.00000
29 -19.8373 2.00000
30 -19.7349 2.00000
31 -19.6972 2.00000
32 -19.6850 2.00000
33 -19.6613 2.00000
34 -19.6188 2.00000
35 -19.3336 2.00000
36 -18.1257 2.00000
37 -18.0585 2.00000
38 -17.9307 2.00000
39 -17.8957 2.00000
40 -17.7037 2.00000
41 -17.2435 2.00000
42 -17.0886 2.00000
43 -17.0711 2.00000
44 -16.9294 2.00000
45 -16.8574 2.00000
46 -16.8006 2.00000
47 -16.7246 2.00000
48 -16.6450 2.00000
49 -16.5472 2.00000
50 -16.3544 2.00000
51 -15.9781 2.00000
52 -15.9082 2.00000
53 -15.8175 2.00000
54 -15.7082 2.00000
55 -15.5759 2.00000
56 -15.3204 2.00000
57 -15.2356 2.00000
58 -15.2079 2.00000
59 -15.0343 2.00000
60 -14.9619 2.00000
61 -14.9463 2.00000
62 -14.7372 2.00000
63 -14.7051 2.00000
64 -14.6765 2.00000
65 -14.3792 2.00000
66 -14.2885 2.00000
67 -14.2487 2.00000
68 -14.1788 2.00000
69 -14.1504 2.00000
70 -14.1302 2.00000
71 -14.0399 2.00000
72 -13.9866 2.00000
73 -13.9417 2.00000
74 -13.9314 2.00000
75 -13.8816 2.00000
76 -13.8219 2.00000
77 -13.6641 2.00000
78 -13.5925 2.00000
79 -13.4445 2.00000
80 -13.3347 2.00000
81 -12.9981 2.00000
82 -12.8728 2.00000
83 -12.8474 2.00000
84 -12.7406 2.00000
85 -12.6135 2.00000
86 -12.5225 2.00000
87 -12.5106 2.00000
88 -12.4569 2.00000
89 -12.3999 2.00000
90 -12.2409 2.00000
91 -12.1309 2.00000
92 -11.9622 2.00000
93 -11.9235 2.00000
94 -11.6923 2.00000
95 -11.6687 2.00000
96 -11.5725 2.00000
97 -11.4196 2.00000
98 -11.4044 2.00000
99 -11.2746 2.00000
100 -11.1646 2.00000
101 -11.1281 2.00000
102 -11.0247 2.00000
103 -10.9974 2.00000
104 -10.9550 2.00000
105 -10.9305 2.00000
106 -10.8537 2.00000
107 -10.7910 2.00000
108 -10.6434 2.00000
109 -10.6073 2.00000
110 -10.5233 2.00000
111 -10.5007 2.00000
112 -10.4808 2.00000
113 -10.3729 2.00000
114 -10.3322 2.00000
115 -10.2873 2.00000
116 -10.2285 2.00000
117 -10.2196 2.00000
118 -10.1570 2.00000
119 -10.1343 2.00000
120 -10.0562 2.00000
121 -10.0067 2.00000
122 -9.9597 2.00000
123 -9.8732 2.00000
124 -9.7514 2.00000
125 -9.6647 2.00000
126 -9.5243 2.00000
127 -9.4221 2.00000
128 -9.3717 2.00000
129 -9.2781 2.00000
130 -9.1695 2.00000
131 -9.1318 2.00000
132 -9.0708 2.00000
133 -9.0528 2.00000
134 -8.9977 2.00000
135 -8.9030 2.00000
136 -8.8124 2.00000
137 -8.7707 2.00000
138 -8.7538 2.00000
139 -8.7375 2.00000
140 -8.6613 2.00000
141 -8.6510 2.00000
142 -8.4214 2.00000
143 -8.3560 2.00000
144 -8.3037 2.00000
145 -8.2353 2.00000
146 -8.0974 2.00000
147 -8.0609 2.00000
148 -8.0336 2.00000
149 -7.9734 2.00000
150 -7.8632 2.00000
151 -7.8190 2.00000
152 -7.8024 2.00000
153 -7.7525 2.00000
154 -7.7410 2.00000
155 -7.6718 2.00000
156 -7.6256 2.00000
157 -7.5819 2.00000
158 -7.5259 2.00000
159 -7.4850 2.00000
160 -7.3798 2.00000
161 -7.3455 2.00000
162 -7.2998 2.00000
163 -7.2555 2.00000
164 -7.1686 2.00000
165 -7.1480 2.00000
166 -7.1112 2.00000
167 -7.0940 2.00000
168 -7.0763 2.00000
169 -7.0713 2.00000
170 -7.0584 2.00000
171 -7.0046 2.00000
172 -6.9840 2.00000
173 -6.9691 2.00000
174 -6.9593 2.00000
175 -6.9184 2.00000
176 -6.8873 2.00000
177 -6.8660 2.00000
178 -6.8438 2.00000
179 -6.8082 2.00000
180 -6.7759 2.00000
181 -6.7656 2.00000
182 -6.7481 2.00000
183 -6.6987 2.00000
184 -6.6917 2.00000
185 -6.6416 2.00000
186 -6.6367 2.00000
187 -6.6120 2.00000
188 -6.5910 2.00000
189 -6.5389 2.00000
190 -6.5260 2.00000
191 -6.4729 2.00000
192 -6.4312 2.00000
193 -6.4115 2.00000
194 -6.3903 2.00000
195 -6.3504 2.00000
196 -6.3321 2.00000
197 -6.3280 2.00000
198 -6.3107 2.00000
199 -6.2894 2.00000
200 -6.2442 2.00000
201 -6.2252 2.00000
202 -6.1822 2.00000
203 -6.1475 2.00000
204 -6.1329 2.00000
205 -6.1006 2.00000
206 -6.0739 2.00000
207 -6.0621 2.00000
208 -6.0538 2.00000
209 -6.0040 2.00000
210 -5.9814 2.00000
211 -5.9603 2.00000
212 -5.9482 2.00000
213 -5.9035 2.00000
214 -5.8953 2.00000
215 -5.8683 2.00000
216 -5.8600 2.00000
217 -5.8434 2.00000
218 -5.8182 2.00000
219 -5.8065 2.00000
220 -5.7761 2.00000
221 -5.7517 2.00000
222 -5.7236 2.00000
223 -5.7061 2.00000
224 -5.6619 2.00000
225 -5.6417 2.00000
226 -5.6318 2.00000
227 -5.5907 2.00000
228 -5.5705 2.00000
229 -5.5264 2.00000
230 -5.5001 2.00000
231 -5.4857 2.00000
232 -5.4694 2.00000
233 -5.4649 2.00000
234 -5.4147 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3854.08070 -52.02283 -2957.96508 -191.75579 2252.27439 1112.78211
Hartree 5952.17648 9566.95689 6518.52971 -323.93816 1149.94120 203.32351
E(xc) -2772.81212 -2774.97365 -2772.36527 1.05351 5.77610 4.87809
Local -10735.93233-18249.93631-12255.09023 544.02871 -3331.07118 -1236.53819
n-local -1260.12184 -1258.91588 -1258.44008 -8.14359 -0.09755 -5.09504
augment 137.01538 139.32267 140.79657 -0.40928 2.29608 0.22692
Kinetic 11609.96653 11711.25070 11662.60826 -19.65999 -80.34979 -75.57013
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9710631 -13.5008601 -17.1085771 1.1754167 -1.2307404 4.0072732
in kB -12.4969745 -8.8935398 -11.2700828 0.7742925 -0.8107364 2.6397462
external PRESSURE = -10.8868657 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.407E+02 0.213E+02 0.632E+02 0.430E+02 -.227E+02 -.685E+02 -.233E+01 0.135E+01 0.525E+01 -.304E-03 -.104E-03 -.311E-03
0.242E+02 -.179E+02 -.570E+02 -.265E+02 0.193E+02 0.622E+02 0.239E+01 -.138E+01 -.522E+01 -.168E-03 -.104E-03 0.163E-03
0.227E+02 0.496E+02 0.548E+02 -.227E+02 -.547E+02 -.578E+02 0.454E-01 0.504E+01 0.299E+01 0.171E-03 -.673E-03 -.354E-03
0.378E+02 0.218E+02 0.611E+02 -.414E+02 -.224E+02 -.657E+02 0.353E+01 0.637E+00 0.463E+01 -.264E-03 -.704E-03 -.731E-03
0.681E-01 -.453E+02 -.373E+02 -.184E+00 0.504E+02 0.403E+02 0.112E+00 -.507E+01 -.295E+01 0.524E-03 0.273E-03 0.512E-03
-.278E+02 -.337E+02 -.466E+02 0.312E+02 0.342E+02 0.513E+02 -.334E+01 -.493E+00 -.476E+01 0.309E-03 -.693E-04 0.193E-03
0.379E+02 -.156E+02 -.442E+02 -.400E+02 0.170E+02 0.495E+02 0.208E+01 -.140E+01 -.533E+01 -.706E-03 0.586E-03 0.241E-05
0.437E+02 -.287E+02 -.178E+02 -.485E+02 0.318E+02 0.182E+02 0.483E+01 -.309E+01 -.420E+00 -.392E-03 0.710E-04 -.117E-03
-.144E+02 0.262E+02 0.246E+02 0.166E+02 -.278E+02 -.297E+02 -.221E+01 0.154E+01 0.506E+01 0.144E-03 -.978E-04 -.583E-03
-.400E+02 0.359E+02 0.206E+02 0.450E+02 -.388E+02 -.211E+02 -.496E+01 0.290E+01 0.466E+00 0.849E-03 -.200E-03 -.721E-03
0.564E+02 0.228E+01 0.320E+02 -.620E+02 -.411E+01 -.363E+02 0.555E+01 0.184E+01 0.433E+01 -.143E-03 0.113E-03 0.326E-03
0.900E+01 -.174E+02 0.175E+02 -.119E+02 0.192E+02 -.224E+02 0.292E+01 -.178E+01 0.486E+01 -.456E-03 -.214E-04 -.411E-03
-----------------------------------------------------------------------------------------------
0.863E+01 0.591E+01 0.606E+02 -.915E-12 0.746E-13 -.728E-12 -.864E+01 -.592E+01 -.606E+02 0.361E-02 -.232E-01 0.281E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58526 5.95160 11.87796 -0.025652 -0.021189 -0.012474
0.28595 6.64348 12.47223 0.013035 0.010505 0.012812
0.38059 7.91568 11.89004 -0.014061 -0.005101 -0.007526
12.77241 8.03317 10.85787 -0.012413 -0.004102 -0.009409
1.30919 8.85546 12.32228 0.009080 -0.011560 0.016788
2.12322 8.43725 13.36868 -0.019403 -0.004867 -0.023080
2.04318 7.15503 0.46031 0.004811 0.004302 0.004730
1.12740 6.20762 0.01999 -0.015995 -0.008198 -0.012949
2.89590 7.12134 1.67539 -0.006945 0.028399 -0.017914
3.02308 9.26414 0.73619 -0.003234 -0.044911 0.020240
3.65700 9.01393 3.10589 -0.005008 0.001115 0.011133
4.59278 10.03581 3.25295 -0.004275 -0.009308 -0.005981
4.67327 10.74408 4.45313 0.006082 -0.009345 -0.034088
3.81393 10.40839 5.49689 0.004674 0.016259 0.015168
2.88085 9.37357 5.35764 -0.012422 -0.013168 -0.013837
2.80219 8.67710 4.16564 0.001386 -0.004913 -0.017221
4.46183 12.20131 7.02163 0.023280 0.016304 -0.002746
5.85116 12.30016 7.04767 -0.011168 -0.026139 -0.012648
6.43820 0.02417 7.61927 -0.013988 0.000581 0.008516
5.63146 1.03282 8.14731 -0.023638 0.003520 0.003813
4.23788 0.94210 8.07810 0.015871 -0.040990 -0.013787
3.65827 13.22427 7.51233 0.002052 -0.001655 0.001177
7.17756 2.04789 9.85376 0.004273 0.004157 0.010751
7.29790 3.41690 10.42511 0.012247 0.018570 0.018993
6.34523 4.23475 9.80974 -0.013293 -0.030793 -0.028297
5.66603 3.44160 8.76299 0.012036 0.010183 0.017044
6.13754 5.56343 10.16401 0.031556 0.034010 0.039014
7.00528 6.04311 11.13762 -0.018712 -0.020717 -0.024550
7.98036 5.23382 11.72606 0.015057 0.033962 0.027422
8.15115 3.89021 11.41583 -0.017631 -0.021827 -0.017570
8.83270 6.08573 12.58233 0.023468 -0.022404 0.018382
7.19804 7.43467 11.62534 -0.022030 0.028102 -0.011537
9.26762 8.53767 12.56033 0.005071 0.004257 0.003722
10.27099 8.47762 0.06267 0.001686 0.014504 0.003162
11.26916 9.44195 0.08374 0.011857 0.009720 -0.002037
11.24639 10.48953 12.63741 -0.003209 0.003546 -0.002757
10.21328 10.59248 11.70581 0.014571 0.014693 -0.010861
9.22542 9.61425 11.66010 0.000227 0.007204 0.001756
12.60375 11.92276 0.41978 -0.001481 0.004012 0.000881
0.47133 12.05091 0.79967 0.016235 -0.002883 -0.016283
0.78688 12.44295 2.10636 0.023393 -0.003792 0.009134
13.22494 12.73877 2.99680 -0.007304 0.007894 0.001051
11.89175 12.71690 2.56379 0.004579 -0.003701 0.002910
11.57630 12.29474 1.28911 0.002465 -0.000986 -0.006189
12.56366 12.25677 5.28725 -0.003247 -0.006296 0.007500
12.61648 12.96989 6.56794 -0.012388 0.001840 0.015380
0.20544 0.47988 6.50778 0.010041 0.004498 0.003424
0.69191 0.53254 5.08490 -0.001984 -0.003945 -0.001690
0.62834 1.16330 7.64495 -0.010217 -0.011034 0.003001
13.32652 0.96086 8.79221 0.002065 0.001277 -0.004315
12.15655 0.20678 8.76113 -0.008506 0.006870 0.010016
11.78826 12.83270 7.67033 0.003370 -0.006460 -0.020707
11.45453 0.31712 10.05119 0.016309 0.001659 -0.009303
0.05301 1.48512 10.20835 -0.010103 0.030245 -0.012413
11.92397 1.46428 12.21757 -0.003823 0.001022 0.010468
10.57456 1.47271 12.61842 0.014935 0.001100 -0.002859
10.21245 1.91413 0.41899 0.019047 0.002700 -0.001165
11.18605 2.38084 1.30373 0.002144 -0.004346 -0.000165
12.53069 2.34798 0.92847 0.000386 -0.000962 -0.002583
12.90085 1.88067 13.14181 -0.003201 -0.002742 -0.008218
9.79089 3.36873 3.06124 -0.008341 0.002574 0.005010
8.84068 4.00500 2.25520 0.006159 -0.002887 0.011443
7.76911 4.68113 2.84356 -0.000873 -0.002805 -0.009183
7.63686 4.72451 4.22915 -0.000952 -0.006851 0.007042
8.58384 4.07387 5.03295 0.004760 -0.007003 -0.004502
9.65002 3.39454 4.45694 0.002741 0.002285 -0.005236
5.39813 5.34235 5.38869 -0.033512 -0.024537 -0.004287
5.12252 6.47983 6.33917 -0.008676 0.012478 0.009071
6.23217 7.33358 6.33505 0.011608 -0.019967 -0.028226
7.17455 6.85074 5.30453 -0.006550 -0.000564 -0.001449
6.38347 8.40627 7.20901 -0.018826 0.018019 0.027812
5.31611 8.60706 8.07202 0.011759 -0.008517 -0.016261
4.16132 7.82326 8.02727 -0.014737 0.023132 0.027343
4.03086 6.72836 7.17150 0.015124 -0.022155 -0.023531
3.16368 8.43869 8.94723 0.001348 -0.003099 0.000190
5.12113 9.70031 9.05274 -0.017853 -0.023183 -0.010672
3.06033 10.72273 10.02669 -0.004808 0.000722 -0.001843
1.69810 10.87751 9.74763 -0.001806 0.005078 0.001639
1.02841 12.04536 10.10007 0.002240 0.013185 0.006363
1.73351 13.12163 10.64658 -0.007024 -0.015008 -0.000895
3.06159 12.92496 11.03811 0.004805 0.001837 0.007883
3.71898 11.72803 10.75535 -0.014271 -0.003909 -0.006468
1.50163 3.63570 10.05216 -0.008612 -0.001601 -0.026969
0.10186 3.05911 10.21416 0.004911 0.008673 -0.000513
12.57371 3.57923 9.22819 0.012073 -0.002355 -0.004559
12.96940 4.27664 8.13841 -0.019489 -0.011183 0.006866
0.90560 4.49929 7.85351 0.030128 -0.001270 -0.000400
1.86500 4.16534 8.74666 0.009553 -0.004240 0.005746
11.07649 5.82796 7.92337 -0.020272 -0.008792 0.027331
10.86820 6.95092 7.00703 0.004554 -0.009152 0.009779
11.51197 6.66452 5.79420 -0.013119 0.010585 -0.002141
12.29876 5.42012 5.98258 0.008940 0.004271 -0.030976
11.38637 7.49107 4.68028 0.002841 -0.001506 0.010089
10.63001 8.63802 4.89812 -0.009322 0.006680 0.007293
10.10973 8.97007 6.15104 -0.001911 -0.007791 0.012520
10.18706 8.13308 7.25170 -0.010542 0.032679 -0.009182
9.33424 10.21844 6.02979 -0.021135 0.016144 0.034603
10.09779 9.62472 3.92231 0.008319 -0.013452 0.028803
8.61181 11.64977 4.14951 0.003468 0.016708 0.009170
7.81536 11.53450 3.00628 0.002319 -0.000230 -0.001116
7.01982 12.60366 2.59455 -0.000641 0.017582 0.013061
7.02340 0.38859 3.34058 0.012810 -0.025005 -0.003890
7.86260 0.51555 4.45325 0.006524 -0.000909 0.014024
8.65875 12.85998 4.85343 -0.016072 0.016241 -0.015201
5.57558 1.74087 1.94031 -0.012996 0.003863 0.017591
4.38552 2.46662 2.04322 -0.002785 0.004572 0.008603
3.74057 2.86823 0.87624 -0.008745 0.003953 0.001254
4.26313 2.54016 13.09221 -0.002975 0.000611 0.005907
5.45022 1.81251 13.01389 -0.004714 -0.000792 -0.002846
6.12609 1.42040 0.69787 0.011908 -0.006212 -0.016533
12.04978 6.84369 10.95851 0.003275 0.001296 0.004374
3.40248 8.43768 1.83067 -0.006024 -0.001132 0.003873
6.19632 2.14134 8.83241 0.001660 0.000070 0.000906
8.39870 7.42352 12.37940 -0.001309 -0.010430 -0.006974
13.40174 12.95015 4.39571 0.005896 -0.001522 -0.013229
12.28268 1.04941 10.90141 -0.011081 -0.006441 0.021167
6.70712 5.59917 4.88107 0.036204 0.027152 -0.010928
3.76573 9.60221 9.49103 0.001221 -0.008236 -0.001807
12.04478 4.99252 7.32926 -0.008116 -0.001032 0.021516
9.30881 10.53380 4.66823 -0.005381 -0.003500 0.008068
3.77536 11.03115 6.71911 0.002947 0.015493 0.026925
12.15306 4.83294 12.12609 0.006033 0.005396 0.007454
12.53705 8.93499 10.06592 0.002021 0.002119 0.000987
3.09162 6.19205 2.44274 0.004972 -0.032123 0.030378
3.33520 10.43526 0.59501 0.011479 0.038374 -0.004409
12.27945 11.43095 12.63207 -0.005581 -0.008977 0.007102
7.74500 1.02840 10.20560 -0.004975 -0.000822 0.000869
4.81503 3.82010 7.96960 -0.007152 0.003357 -0.008936
9.75069 5.72306 13.30097 -0.021802 0.012881 -0.019097
6.48635 8.40603 11.41528 0.024379 -0.022176 0.002042
10.94081 2.75696 2.61610 -0.007934 0.001655 0.002366
11.95068 11.22556 5.04467 0.005915 0.011586 -0.005167
1.52591 1.26514 4.58544 0.009670 0.001879 -0.000929
10.33762 13.26962 10.29214 0.005997 0.003384 -0.001272
2.26744 3.71866 11.01870 0.005686 0.001194 0.002391
1.23390 1.00632 10.85167 0.003598 -0.013590 0.002886
4.69978 4.39266 5.09914 0.012798 0.020975 0.006447
8.16988 7.41221 4.86750 -0.012949 -0.014774 -0.001957
2.02709 8.03457 9.16402 -0.005731 -0.007047 -0.004561
5.93272 10.54136 9.39111 0.008424 0.017954 0.006904
6.19635 1.45979 3.14491 -0.003346 0.011702 -0.008511
10.52512 5.62432 9.00428 0.016640 0.002267 -0.032181
13.04850 4.85576 5.20504 -0.006273 0.002012 0.004951
8.77944 10.83491 6.93736 0.019553 -0.021712 -0.034610
10.24056 9.64729 2.71522 0.000957 0.002937 -0.037093
1.35384 9.86262 11.91435 -0.000871 -0.004119 -0.002444
1.02677 5.22334 0.47764 0.001484 -0.001786 0.007995
5.23355 10.30557 2.41543 -0.012077 -0.003525 0.020546
5.38348 11.56217 4.55322 0.008649 0.008918 0.006379
2.19769 9.15598 6.17950 0.009586 0.009523 -0.002905
2.05858 7.88928 4.04306 0.009083 0.015577 0.007328
6.49150 11.49253 6.69853 -0.013166 0.018782 0.004804
7.52221 0.07935 7.70400 0.000312 -0.005334 0.003180
3.61801 1.72632 8.50491 -0.006003 0.012540 0.015798
2.58027 13.08143 7.51029 0.021515 0.008165 0.000605
5.38034 6.18499 9.68990 -0.007788 0.000996 -0.014005
8.92452 3.27900 11.88036 0.008938 0.001496 0.010959
10.28529 7.67612 0.79278 -0.004137 -0.003923 -0.001181
12.04406 9.39933 0.84835 -0.016750 -0.003409 -0.011311
10.17501 11.43616 11.01873 0.007410 -0.018026 0.012440
8.42353 9.70075 10.92712 0.018188 0.003604 0.003451
1.27051 11.79390 0.10442 -0.001006 0.001130 0.003170
1.82858 12.47476 2.42871 -0.012540 -0.002320 -0.007034
11.09229 13.00703 3.24516 0.005665 -0.000772 -0.002132
10.53768 12.22679 0.96910 0.002043 0.001600 -0.000114
1.49723 1.81852 7.61742 0.004432 0.000387 -0.001810
10.92016 12.17167 7.69888 -0.000152 0.000137 -0.002563
9.80672 1.09959 11.94325 0.003562 -0.002607 -0.003856
9.16613 1.87025 0.71869 -0.007442 -0.000870 -0.001427
13.29034 2.66293 1.64596 -0.004486 0.000196 -0.004627
0.48768 1.84046 12.88528 -0.003123 0.002014 0.004222
8.97420 4.04096 1.17756 -0.003878 0.000898 0.002505
7.05004 5.21078 2.21717 -0.006593 0.001702 -0.003211
8.49060 4.12337 6.12052 -0.001534 0.002928 -0.009074
10.40157 2.89497 5.07043 -0.004083 0.005735 0.000323
7.25781 9.05658 7.22238 0.003654 -0.002450 -0.009329
3.13499 6.11246 7.14960 -0.010112 -0.002117 0.002039
1.12505 10.07716 9.28658 0.001978 0.004601 -0.000436
13.42985 12.07107 9.93682 0.016390 -0.000605 0.001209
3.58823 0.32372 11.55612 -0.002578 -0.004552 -0.002033
4.75771 11.60471 11.04951 -0.005394 0.005342 0.005370
13.24632 3.35765 11.22578 -0.000401 -0.004060 -0.005799
11.51798 3.41436 9.43684 -0.006839 -0.002553 0.003328
1.17521 4.96698 6.90635 -0.001856 -0.000102 -0.006849
2.91746 4.38066 8.56419 -0.013330 -0.006054 -0.007905
11.81968 7.24283 3.71127 -0.000654 -0.004703 -0.013390
9.73904 8.37897 8.21511 0.001793 -0.007712 -0.008268
7.79520 10.59498 2.45481 -0.005544 -0.002006 -0.002491
6.36421 12.48709 1.73276 0.004424 0.002329 0.005859
7.84759 1.45202 5.00717 -0.003540 -0.005671 -0.008542
9.29141 12.95455 5.73448 -0.016722 0.002502 -0.016544
3.99881 2.72080 3.03155 0.008918 -0.003097 -0.009379
2.81999 3.44998 0.95142 0.015762 -0.007680 0.002243
5.86730 1.52986 12.04682 -0.004653 -0.000779 0.013002
7.06491 0.87394 0.62169 0.004494 -0.007033 0.001274
11.26784 6.59096 10.34439 0.025841 0.004749 0.019862
3.74074 2.85693 12.19148 0.002172 -0.003728 0.010036
-----------------------------------------------------------------------------------
total drift: -0.011155 -0.031597 0.030713
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4234544586 eV
energy without entropy= -1428.4714779934 energy(sigma->0) = -1428.43946230
d Force = 0.1381795E-03[-0.500E-03, 0.777E-03] d Energy = 0.1613820E-03-0.232E-04
d Force = 0.1330071E+01[ 0.133E+01, 0.133E+01] d Ewald = 0.1330070E+01 0.971E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.5923264E-04 (-0.1003903E-01)
number of electron 692.0000013 magnetization
augmentation part 29.5151726 magnetization
free energy = -0.142842339459E+04 energy without entropy= -0.142847134056E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1549808E-03 (-0.2049924E-03)
number of electron 692.0000013 magnetization
augmentation part 29.5152977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9750
0.9750
free energy = -0.142842354958E+04 energy without entropy= -0.142847150280E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.1352299E-04 (-0.5676904E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5151709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
0.9793 1.9850
free energy = -0.142842353605E+04 energy without entropy= -0.142847145755E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 708
total energy-change (2. order) : 0.1052591E-05 (-0.2537519E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5151709 magnetization
free energy = -0.142842353500E+04 energy without entropy= -0.142847148780E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1038 2 -55.1911 3 -55.2095 4 -57.1254 5 -55.0485
6 -55.2559 7 -55.2711 8 -55.1575 9 -57.1938 10 -57.2183
11 -55.3122 12 -54.3941 13 -54.2759 14 -55.8277 15 -54.3337
16 -54.4469 17 -55.6401 18 -54.2214 19 -54.3174 20 -55.3592
21 -54.3737 22 -54.2098 23 -57.3762 24 -55.4878 25 -55.4848
26 -57.4228 27 -55.3888 28 -55.4955 29 -55.4599 30 -55.3074
31 -57.3534 32 -57.4046 33 -55.2739 34 -54.0770 35 -54.0312
36 -55.3916 37 -53.8438 38 -54.1057 39 -55.5332 40 -54.1013
41 -54.2693 42 -55.2167 43 -54.2284 44 -54.0852 45 -57.2677
46 -55.2929 47 -55.3732 48 -57.2597 49 -55.2406 50 -55.4477
51 -55.2131 52 -55.1596 53 -56.9043 54 -57.4612 55 -55.3337
56 -54.1631 57 -54.2524 58 -55.6572 59 -54.1370 60 -54.2321
61 -55.9373 62 -54.3399 63 -54.5182 64 -55.3625 65 -54.6287
66 -54.4715 67 -57.1756 68 -55.3480 69 -55.3503 70 -57.2408
71 -55.1924 72 -55.2945 73 -55.3398 74 -55.2720 75 -57.2830
76 -57.1313 77 -55.2666 78 -54.1319 79 -54.1876 80 -55.7128
81 -54.0965 82 -54.1493 83 -56.4154 84 -54.9852 85 -54.9770
86 -55.9993 87 -55.1474 88 -54.5877 89 -57.8287 90 -55.5569
91 -55.5659 92 -57.6795 93 -55.3736 94 -55.3998 95 -55.3800
96 -55.3602 97 -57.3054 98 -57.2519 99 -55.4012 100 -54.4981
101 -54.3852 102 -55.8164 103 -54.2667 104 -54.4779 105 -55.4141
106 -53.7411 107 -53.8058 108 -53.6050 109 -53.9343 110 -54.0018
111 -70.2281 112 -70.5659 113 -70.8616 114 -70.8225 115 -70.6493
116 -70.5317 117 -70.5548 118 -70.6533 119 -71.1489 120 -70.7581
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3853.53474 -50.46199 -2959.55040 -191.89427 2251.70141 1111.98507
Hartree 5952.42894 9568.09887 6517.65290 -323.86485 1149.59298 202.82388
E(xc) -2772.81234 -2774.97220 -2772.37056 1.05236 5.77515 4.87666
Local -10736.67668-18252.62942-12252.68831 544.06581 -3330.19475 -1235.28086
n-local -1260.13250 -1258.91804 -1258.43066 -8.13951 -0.10033 -5.09731
augment 137.01371 139.32059 140.79537 -0.40878 2.29721 0.22863
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9156677 -13.5496520 -17.0933073 1.1768872 -1.2381076 4.0257353
in kB -12.4604834 -8.9256809 -11.2600240 0.7752612 -0.8155895 2.6519079
external PRESSURE = -10.8820628 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.657E+02 0.180E+02 0.123E+02 -.699E+02 -.202E+02 -.161E+02 0.418E+01 0.217E+01 0.375E+01 0.627E-03 -.731E-04 0.583E-05
0.654E+02 0.130E+02 -.867E+01 -.709E+02 -.132E+02 0.102E+02 0.556E+01 0.261E+00 -.158E+01 0.729E-03 -.215E-04 -.158E-03
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0.113E+02 -.683E+01 0.421E+02 -.106E+02 0.713E+01 -.480E+02 -.777E+00 -.299E+00 0.589E+01 0.447E-03 0.830E-04 0.383E-07
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-----------------------------------------------------------------------------------------------
0.855E+01 0.583E+01 0.606E+02 -.959E-13 0.654E-12 -.711E-12 -.858E+01 -.590E+01 -.606E+02 0.185E-01 0.251E-01 -.257E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58540 5.95176 11.87769 -0.015594 -0.014114 -0.006688
0.28630 6.64395 12.47207 0.002734 0.001761 0.008597
0.38071 7.91606 11.88997 -0.011750 0.000638 -0.008959
12.77245 8.03353 10.85767 -0.006354 -0.003328 -0.003614
1.30933 8.85590 12.32248 0.001821 -0.008424 0.005838
2.12330 8.43764 13.36858 -0.012695 -0.005702 -0.014498
2.04349 7.15536 0.46012 0.002038 0.000926 0.004648
1.12776 6.20789 0.01966 -0.013562 -0.006550 -0.009266
2.89603 7.12166 1.67532 -0.005943 0.014226 -0.011997
3.02302 9.26454 0.73637 -0.001896 -0.030396 0.013445
3.65719 9.01416 3.10597 -0.006177 -0.005319 -0.002129
4.59286 10.03604 3.25282 -0.006379 -0.010249 -0.002102
4.67334 10.74407 4.45302 0.010474 -0.000449 -0.025315
3.81415 10.40820 5.49690 0.001253 0.016145 0.018316
2.88112 9.37327 5.35739 -0.010804 -0.006577 -0.006051
2.80237 8.67698 4.16543 0.002892 -0.002027 -0.014315
4.46193 12.20128 7.02138 0.013946 0.008454 -0.002963
5.85109 12.29988 7.04726 -0.009798 -0.012870 -0.005085
6.43800 0.02405 7.61893 -0.009013 -0.001620 0.007102
5.63121 1.03271 8.14689 -0.014121 0.003402 0.004441
4.23777 0.94180 8.07757 0.007051 -0.023016 -0.003508
3.65822 13.22419 7.51188 0.005565 -0.006567 -0.000635
7.17782 2.04783 9.85305 0.000281 0.004721 0.009641
7.29805 3.41676 10.42461 0.004237 0.015246 0.012000
6.34501 4.23447 9.80947 -0.007580 -0.019435 -0.017512
5.66576 3.44155 8.76295 0.006818 0.007105 0.009317
6.13746 5.56330 10.16436 0.017761 0.023033 0.020893
7.00503 6.04269 11.13775 -0.008319 -0.014896 -0.015028
7.98043 5.23354 11.72606 0.010284 0.020920 0.018856
8.15125 3.88978 11.41519 -0.008354 -0.008475 -0.004557
8.83284 6.08535 12.58213 0.014250 -0.016902 0.012407
7.19776 7.43438 11.62536 -0.013238 0.016614 -0.008416
9.26737 8.53733 12.56050 0.004267 0.007413 0.001607
10.27082 8.47733 0.06275 0.001204 0.010521 0.003732
11.26897 9.44165 0.08358 0.008859 0.009015 -0.003951
11.24599 10.48947 12.63744 -0.005492 -0.003183 -0.000714
10.21275 10.59244 11.70610 0.010197 0.009409 -0.009817
9.22483 9.61418 11.66055 0.002376 0.006291 0.000568
12.60296 11.92277 0.41987 0.001701 0.002086 0.000129
0.47064 12.05087 0.79967 0.010839 0.000068 -0.008777
0.78629 12.44283 2.10645 0.012357 -0.002662 0.004723
13.22417 12.73886 2.99686 0.000397 0.005043 -0.004430
11.89100 12.71673 2.56400 0.005655 -0.002464 -0.000752
11.57553 12.29460 1.28924 0.005079 -0.000142 -0.004164
12.56337 12.25663 5.28735 -0.000433 -0.002245 0.007361
12.61623 12.96976 6.56807 -0.009331 0.001275 0.012096
0.20508 0.47994 6.50785 0.009941 0.001235 -0.003906
0.69133 0.53266 5.08478 0.001983 -0.001114 -0.001349
0.62796 1.16344 7.64487 -0.008372 -0.010416 0.004404
13.32622 0.96093 8.79214 -0.000954 0.000188 0.002333
12.15630 0.20667 8.76135 -0.002764 0.005351 0.000304
11.78817 12.83242 7.67042 -0.000042 -0.004790 -0.011823
11.45447 0.31693 10.05132 0.014204 0.003680 -0.005594
0.05274 1.48535 10.20832 -0.008386 0.023968 -0.010564
11.92381 1.46422 12.21757 -0.001342 0.002377 0.012363
10.57449 1.47279 12.61836 0.009526 0.000439 -0.001811
10.21242 1.91437 0.41893 0.011253 -0.000357 -0.002953
11.18599 2.38089 1.30366 0.002385 -0.002892 0.001921
12.53058 2.34802 0.92835 0.002274 -0.001137 -0.002346
12.90075 1.88066 13.14174 -0.002427 -0.002595 -0.007503
9.79093 3.36879 3.06129 -0.001448 -0.002000 0.002391
8.84087 4.00511 2.25538 0.001272 -0.000966 0.009573
7.76930 4.68115 2.84370 -0.005208 0.000049 -0.004515
7.63709 4.72441 4.22943 0.003764 -0.007971 0.000626
8.58411 4.07348 5.03303 0.000283 -0.003305 -0.003900
9.65022 3.39429 4.45685 0.000067 0.003884 -0.000070
5.39843 5.34223 5.38900 -0.023058 -0.009501 -0.000890
5.12288 6.47992 6.33945 -0.004771 0.010034 0.004369
6.23269 7.33353 6.33513 0.001810 -0.008670 -0.013341
7.17495 6.85065 5.30480 -0.005661 0.001420 -0.002302
6.38361 8.40645 7.20938 -0.009157 0.010160 0.013822
5.31635 8.60721 8.07228 0.004600 -0.008840 -0.014108
4.16142 7.82352 8.02763 -0.009395 0.012186 0.016066
4.03124 6.72835 7.17167 0.009428 -0.012629 -0.014584
3.16379 8.43906 8.94730 0.000261 -0.005335 -0.000328
5.12128 9.70057 9.05287 -0.010242 -0.017773 -0.009647
3.06048 10.72308 10.02662 -0.002419 0.000999 -0.000761
1.69828 10.87784 9.74764 -0.006252 0.003674 0.000456
1.02848 12.04569 10.10022 0.000766 0.005455 0.003635
1.73336 13.12198 10.64668 -0.003170 -0.015983 -0.001371
3.06155 12.92545 11.03791 0.006337 0.002590 0.009027
3.71905 11.72857 10.75508 -0.010220 -0.001257 -0.001783
1.50153 3.63569 10.05242 -0.002560 -0.002110 -0.020681
0.10186 3.05913 10.21414 0.000404 0.008980 0.007185
12.57372 3.57922 9.22827 0.007441 -0.005740 -0.001069
12.96932 4.27660 8.13862 -0.006040 -0.007485 0.003348
0.90588 4.49955 7.85402 0.018893 -0.002466 -0.003021
1.86515 4.16554 8.74724 0.003204 -0.004222 0.002534
11.07655 5.82789 7.92352 -0.015170 -0.006372 0.018699
10.86858 6.95105 7.00735 0.002502 -0.004770 0.004408
11.51237 6.66472 5.79448 -0.011172 0.005617 0.001534
12.29923 5.42024 5.98261 0.002131 0.006083 -0.020724
11.38690 7.49113 4.68058 0.002266 -0.000862 0.001857
10.63034 8.63800 4.89827 -0.006869 0.002875 0.006336
10.11001 8.97011 6.15113 -0.003577 -0.003775 0.008615
10.18733 8.13333 7.25172 -0.008565 0.022385 0.000007
9.33434 10.21838 6.02977 -0.015593 0.009681 0.023253
10.09809 9.62437 3.92239 0.005972 -0.009203 0.017810
8.61194 11.64949 4.14931 0.002218 0.018866 0.008783
7.81557 11.53426 3.00606 -0.000875 0.000713 -0.003061
7.01997 12.60355 2.59434 0.002208 0.012473 0.015046
7.02349 0.38831 3.34040 0.011396 -0.017457 0.000914
7.86267 0.51536 4.45317 0.000735 -0.000508 0.006369
8.65872 12.85986 4.85316 -0.011427 0.011441 -0.011346
5.57559 1.74059 1.94045 -0.010048 0.003358 0.006685
4.38547 2.46612 2.04326 -0.004245 0.006473 0.005960
3.74059 2.86801 0.87623 -0.001269 0.000454 0.002385
4.26353 2.54022 13.09229 -0.003803 -0.000758 0.004525
5.45063 1.81242 13.01385 -0.008659 0.002633 0.002687
6.12639 1.42020 0.69782 0.008597 -0.004790 -0.007219
12.05010 6.84393 10.95826 0.003676 -0.000370 0.006888
3.40254 8.43790 1.83048 -0.001566 0.003196 0.015600
6.19625 2.14124 8.83188 0.001061 0.002493 0.004173
8.39859 7.42315 12.37932 -0.002514 -0.008334 -0.006303
13.40121 12.95021 4.39562 0.007237 0.000101 -0.006272
12.28238 1.04943 10.90157 -0.002002 -0.005720 0.011887
6.70775 5.59927 4.88138 0.020904 0.016617 -0.010092
3.76594 9.60254 9.49106 -0.002713 -0.007458 0.000038
12.04492 4.99250 7.32955 -0.007189 0.001074 0.008475
9.30895 10.53360 4.66813 -0.003971 -0.004428 0.007692
3.77533 11.03089 6.71944 0.006350 0.014205 0.013580
12.15337 4.83316 12.12610 0.003766 0.005216 0.005551
12.53705 8.93552 10.06594 0.000824 0.000327 -0.001195
3.09159 6.19216 2.44284 0.002799 -0.016636 0.018202
3.33481 10.43602 0.59540 0.010202 0.019916 -0.003484
12.27880 11.43081 12.63209 0.000581 -0.002652 0.010310
7.74535 1.02835 10.20469 -0.005044 -0.002172 0.004252
4.81440 3.82015 7.96985 -0.001054 0.001248 -0.007021
9.75090 5.72277 13.30046 -0.013834 0.010263 -0.009986
6.48611 8.40555 11.41520 0.019859 -0.011667 0.001003
10.94086 2.75698 2.61606 -0.008313 0.002072 0.001555
11.95054 11.22540 5.04475 0.004084 0.007821 -0.005743
1.52525 1.26551 4.58534 0.006965 -0.004799 0.001581
10.33764 13.26938 10.29241 0.002453 0.002091 -0.002680
2.26725 3.71849 11.01914 0.003349 0.001551 -0.001341
1.23377 1.00648 10.85179 -0.000831 -0.009327 0.000745
4.70015 4.39270 5.09960 0.006467 0.011612 0.000358
8.17021 7.41212 4.86774 -0.007091 -0.009530 -0.005432
2.02713 8.03498 9.16380 -0.004917 -0.007143 -0.002719
5.93296 10.54175 9.39111 0.002613 0.011678 0.005759
6.19621 1.45965 3.14501 0.002665 0.004888 -0.007433
10.52504 5.62410 9.00413 0.011062 0.001543 -0.019608
13.04902 4.85600 5.20513 -0.006757 -0.000249 0.003564
8.77939 10.83469 6.93707 0.013425 -0.013218 -0.022671
10.24073 9.64666 2.71514 0.000070 0.004585 -0.026304
1.35375 9.86317 11.91456 -0.000313 -0.006478 -0.001093
1.02723 5.22352 0.47725 0.001213 -0.000233 0.007048
5.23337 10.30610 2.41541 -0.009053 -0.003181 0.016124
5.38355 11.56240 4.55330 0.004810 0.004355 0.005019
2.19818 9.15570 6.17941 0.008040 0.008637 -0.002703
2.05879 7.88931 4.04292 0.006871 0.012333 0.005630
6.49143 11.49248 6.69842 -0.008526 0.011585 0.001780
7.52214 0.07900 7.70373 -0.003797 -0.004057 0.003269
3.61767 1.72611 8.50465 -0.000041 0.005879 0.011472
2.58041 13.08138 7.50979 0.015461 0.006872 0.000741
5.37999 6.18490 9.69021 -0.002326 -0.002195 -0.010216
8.92521 3.27882 11.87938 0.004457 0.002572 0.008883
10.28523 7.67561 0.79280 -0.003352 -0.000309 -0.003759
12.04392 9.39867 0.84788 -0.012501 -0.001958 -0.007357
10.17432 11.43602 11.01913 0.007334 -0.014127 0.009461
8.42282 9.70078 10.92769 0.018851 0.003166 0.003685
1.26963 11.79391 0.10445 0.003206 -0.000184 -0.000108
1.82786 12.47450 2.42868 -0.007864 -0.001551 -0.005060
11.09158 13.00677 3.24541 0.005088 -0.000404 -0.001785
10.53695 12.22657 0.96938 -0.000393 0.001377 -0.001282
1.49671 1.81887 7.61725 0.004652 0.000002 -0.001691
10.92024 12.17111 7.69925 0.000908 0.001413 -0.003586
9.80663 1.09956 11.94312 0.005543 -0.001038 -0.001550
9.16589 1.87065 0.71842 -0.002650 -0.000686 -0.001786
13.29019 2.66304 1.64583 -0.003673 0.000226 -0.004188
0.48761 1.84041 12.88526 -0.003914 0.002093 0.004011
8.97431 4.04128 1.17783 -0.002834 0.000339 -0.001225
7.05014 5.21099 2.21739 -0.003886 -0.000129 -0.001447
8.49077 4.12290 6.12062 -0.000542 0.002711 -0.009527
10.40166 2.89476 5.07036 -0.001479 0.003895 0.000917
7.25808 9.05678 7.22256 -0.000032 -0.004065 -0.008218
3.13527 6.11243 7.14973 -0.006947 -0.000385 0.001653
1.12530 10.07739 9.28641 0.003461 0.008086 0.001919
13.42993 12.07091 9.93703 0.014790 0.000945 0.000990
3.58821 0.32450 11.55559 -0.003324 -0.007076 -0.002427
4.75794 11.60587 11.04932 -0.008805 0.003211 0.003434
13.24619 3.35747 11.22595 0.001278 -0.003922 -0.010111
11.51800 3.41384 9.43681 -0.005386 -0.001401 0.003026
1.17533 4.96759 6.90693 -0.001119 -0.001325 -0.005006
2.91733 4.38128 8.56484 -0.006656 -0.005963 -0.007788
11.82030 7.24269 3.71145 -0.003426 -0.002719 -0.007600
9.73931 8.37896 8.21523 0.001440 -0.006317 -0.009742
7.79516 10.59471 2.45447 -0.004635 0.000374 -0.000599
6.36440 12.48688 1.73262 0.002851 0.002568 0.003903
7.84749 1.45186 5.00694 -0.002966 -0.004413 -0.006945
9.29132 12.95461 5.73422 -0.015944 0.001360 -0.016168
3.99864 2.71999 3.03160 0.008475 -0.002384 -0.008868
2.82008 3.44968 0.95144 0.013125 -0.006033 0.001899
5.86776 1.52997 12.04687 -0.003677 -0.001402 0.009618
7.06526 0.87375 0.62183 0.003512 -0.006272 0.001004
11.26829 6.59129 10.34430 0.019020 0.002899 0.015160
3.74124 2.85716 12.19154 0.002592 -0.003854 0.010122
-----------------------------------------------------------------------------------
total drift: -0.020073 -0.043601 0.033821
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4235349998 eV
energy without entropy= -1428.4714877995 energy(sigma->0) = -1428.43951927
d Force = 0.7650202E-04[-0.431E-04, 0.196E-03] d Energy = 0.8054125E-04-0.404E-05
d Force =-0.5214913E+00[-0.521E+00,-0.522E+00] d Ewald =-0.5214915E+00 0.139E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1958169E-03 (-0.1156828E-01)
number of electron 692.0000013 magnetization
augmentation part 29.5158339 magnetization
free energy = -0.142842373187E+04 energy without entropy= -0.142847172967E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) :-0.1888903E-03 (-0.2401558E-03)
number of electron 692.0000013 magnetization
augmentation part 29.5155646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9355
0.9355
free energy = -0.142842392076E+04 energy without entropy= -0.142847191635E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1634689E-04 (-0.6171175E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5156855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4812
0.9667 1.9958
free energy = -0.142842390441E+04 energy without entropy= -0.142847191122E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) : 0.2000641E-05 (-0.3284459E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5156855 magnetization
free energy = -0.142842390241E+04 energy without entropy= -0.142847186728E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1034 2 -55.1915 3 -55.2104 4 -57.1257 5 -55.0495
6 -55.2571 7 -55.2721 8 -55.1577 9 -57.1937 10 -57.2186
11 -55.3119 12 -54.3937 13 -54.2753 14 -55.8282 15 -54.3331
16 -54.4464 17 -55.6408 18 -54.2218 19 -54.3176 20 -55.3591
21 -54.3738 22 -54.2100 23 -57.3762 24 -55.4877 25 -55.4847
26 -57.4228 27 -55.3886 28 -55.4954 29 -55.4598 30 -55.3073
31 -57.3534 32 -57.4042 33 -55.2745 34 -54.0774 35 -54.0319
36 -55.3924 37 -53.8446 38 -54.1061 39 -55.5331 40 -54.1006
41 -54.2683 42 -55.2165 43 -54.2286 44 -54.0856 45 -57.2676
46 -55.2931 47 -55.3731 48 -57.2589 49 -55.2404 50 -55.4474
51 -55.2132 52 -55.1598 53 -56.9044 54 -57.4610 55 -55.3343
56 -54.1635 57 -54.2528 58 -55.6579 59 -54.1374 60 -54.2323
61 -55.9377 62 -54.3400 63 -54.5175 64 -55.3619 65 -54.6285
66 -54.4717 67 -57.1752 68 -55.3478 69 -55.3505 70 -57.2404
71 -55.1929 72 -55.2949 73 -55.3398 74 -55.2714 75 -57.2827
76 -57.1316 77 -55.2666 78 -54.1314 79 -54.1872 80 -55.7127
81 -54.0964 82 -54.1489 83 -56.4161 84 -54.9858 85 -54.9776
86 -55.9997 87 -55.1477 88 -54.5882 89 -57.8287 90 -55.5567
91 -55.5658 92 -57.6789 93 -55.3736 94 -55.4001 95 -55.3798
96 -55.3598 97 -57.3057 98 -57.2514 99 -55.4003 100 -54.4978
101 -54.3848 102 -55.8156 103 -54.2661 104 -54.4773 105 -55.4134
106 -53.7403 107 -53.8051 108 -53.6039 109 -53.9339 110 -54.0013
111 -70.2279 112 -70.5675 113 -70.8617 114 -70.8205 115 -70.6485
116 -70.5319 117 -70.5528 118 -70.6536 119 -71.1472 120 -70.7572
121 -77.2266 122 -75.7974 123 -75.7707 124 -75.8973 125 -75.9582
126 -76.8209 127 -76.0504 128 -76.1453 129 -76.1003 130 -76.1102
131 -77.2646 132 -76.0486 133 -75.8951 134 -75.4891 135 -75.7239
136 -77.1692 137 -75.8052 138 -75.9815 139 -75.9719 140 -75.8416
141 -77.0787 142 -76.6582 143 -76.4032 144 -76.0231 145 -75.9420
146 -37.9113 147 -38.0677 148 -37.5761 149 -37.5927 150 -37.7156
151 -37.7223 152 -37.4446 153 -37.4670 154 -37.7189 155 -37.6117
156 -38.3697 157 -38.1722 158 -37.2377 159 -37.3702 160 -36.9223
161 -37.2442 162 -37.2913 163 -37.3793 164 -37.5359 165 -37.3967
166 -38.2469 167 -38.0782 168 -37.2020 169 -37.6805 170 -37.3713
171 -37.3983 172 -37.5755 173 -37.6834 174 -37.9951 175 -37.8272
176 -38.1394 177 -38.2277 178 -37.2338 179 -37.6394 180 -37.3338
181 -37.1617 182 -37.8338 183 -38.0660 184 -38.1510 185 -37.7104
186 -38.2923 187 -38.3267 188 -37.6608 189 -37.6965 190 -37.5515
191 -37.7704 192 -36.8281 193 -36.9965 194 -37.2897 195 -37.5335
196 -39.8047 197 -36.7699
E-fermi : -0.3412 XC(G=0): -7.3938 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9513 2.00000
2 -22.6610 2.00000
3 -22.6288 2.00000
4 -22.5892 2.00000
5 -22.5822 2.00000
6 -22.5322 2.00000
7 -22.5070 2.00000
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99 -11.2739 2.00000
100 -11.1645 2.00000
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103 -10.9971 2.00000
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111 -10.5002 2.00000
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114 -10.3317 2.00000
115 -10.2879 2.00000
116 -10.2285 2.00000
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118 -10.1574 2.00000
119 -10.1342 2.00000
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122 -9.9600 2.00000
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124 -9.7513 2.00000
125 -9.6651 2.00000
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127 -9.4223 2.00000
128 -9.3713 2.00000
129 -9.2784 2.00000
130 -9.1698 2.00000
131 -9.1316 2.00000
132 -9.0707 2.00000
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144 -8.3044 2.00000
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149 -7.9733 2.00000
150 -7.8636 2.00000
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160 -7.3797 2.00000
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162 -7.3002 2.00000
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168 -7.0764 2.00000
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203 -6.1475 2.00000
204 -6.1330 2.00000
205 -6.1013 2.00000
206 -6.0741 2.00000
207 -6.0623 2.00000
208 -6.0537 2.00000
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210 -5.9819 2.00000
211 -5.9604 2.00000
212 -5.9483 2.00000
213 -5.9035 2.00000
214 -5.8954 2.00000
215 -5.8684 2.00000
216 -5.8606 2.00000
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218 -5.8182 2.00000
219 -5.8070 2.00000
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221 -5.7523 2.00000
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231 -5.4859 2.00000
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236 -5.3512 2.00000
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238 -5.3073 2.00000
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250 -5.0282 2.00000
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255 -4.8863 2.00000
256 -4.8650 2.00000
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259 -4.7711 2.00000
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263 -4.6469 2.00000
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267 -4.4407 2.00000
268 -4.3495 2.00000
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278 -3.8194 2.00000
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283 -3.4104 2.00000
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286 -3.3539 2.00000
287 -3.2168 2.00000
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343 -0.6746 2.04000
344 -0.5961 2.07020
345 -0.4998 1.97642
346 -0.4788 1.91134
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348 0.6382 -0.00000
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350 0.8912 -0.00000
351 1.0707 -0.00000
352 1.1925 -0.00000
353 1.6527 -0.00000
354 1.6741 -0.00000
355 1.8237 -0.00000
356 1.8458 -0.00000
357 1.8948 -0.00000
358 1.9626 -0.00000
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394 4.8786 -0.00000
395 4.9239 -0.00000
396 4.9949 0.00000
397 5.0140 0.00000
398 5.0389 0.00000
399 5.0605 0.00000
400 5.0841 0.00000
401 5.1074 0.00000
402 5.1525 0.00000
403 5.1617 0.00000
404 5.1911 0.00000
405 5.2785 0.00000
406 5.3085 0.00000
407 5.4402 0.00000
408 5.4877 0.00000
409 5.5336 0.00000
410 5.5931 0.00000
411 5.6743 0.00000
412 5.7413 0.00000
413 5.7724 0.00000
414 5.8667 0.00000
415 5.9480 0.00000
416 6.0158 0.00000
417 6.0595 0.00000
418 6.1575 0.00000
419 6.2128 0.00000
420 6.2436 0.00000
421 6.2882 0.00000
422 6.3452 0.00000
423 6.3963 0.00000
424 6.4307 0.00000
425 6.4451 0.00000
426 6.4980 0.00000
427 6.5842 0.00000
428 6.6328 0.00000
429 6.6625 0.00000
430 6.7411 0.00000
431 6.7733 0.00000
432 6.7919 0.00000
433 6.8024 0.00000
434 6.8544 0.00000
435 6.8631 0.00000
436 6.9203 0.00000
437 6.9513 0.00000
438 6.9830 0.00000
439 7.0047 0.00000
440 7.0528 0.00000
441 7.0724 0.00000
442 7.0995 0.00000
443 7.1441 0.00000
444 7.2037 0.00000
445 7.2066 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.004 8.418 -0.008 0.005
-0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.004 0.002 -4.287 0.005 -0.004 8.393
0.004 0.006 8.418 -0.008 0.005 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011
0.011 0.015 0.005 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.123 -4.356 -0.450 -0.028 -0.317 -0.105 -0.003 -0.071
-4.356 2.231 0.284 0.050 0.243 0.067 0.002 0.046
-0.450 0.284 1.881 -0.203 0.250 0.203 -0.040 0.036
-0.028 0.050 -0.203 1.399 0.206 -0.040 0.119 0.027
-0.317 0.243 0.250 0.206 1.532 0.035 0.027 0.131
-0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.040 0.119 0.027 -0.007 0.011 0.003
-0.071 0.046 0.036 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3854.18759 -52.27862 -2957.22887 -191.85628 2252.47545 1112.80396
Hartree 5952.05920 9567.18582 6518.81153 -323.89491 1150.02269 203.29137
E(xc) -2772.82742 -2774.98970 -2772.37775 1.05298 5.77654 4.87821
Local -10735.66379-18250.01685-12255.98151 544.04229 -3331.33203 -1236.51714
n-local -1260.14480 -1258.93614 -1258.46183 -8.13842 -0.10654 -5.09209
augment 137.01571 139.32249 140.79592 -0.40838 2.29602 0.22655
Kinetic 11610.08124 11711.39901 11662.61412 -19.65311 -80.34579 -75.59131
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8499272 -13.4964439 -17.0108488 1.1441816 -1.2136617 3.9995556
in kB -12.4171776 -8.8906307 -11.2057054 0.7537168 -0.7994860 2.6346623
external PRESSURE = -10.8378379 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.859E+01 0.586E+01 0.607E+02 0.142E-11 -.147E-11 0.661E-12 -.858E+01 -.586E+01 -.607E+02 -.251E-01 -.279E-01 0.427E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58507 5.95144 11.87788 -0.009994 -0.003410 -0.007218
0.28598 6.64350 12.47233 0.001546 0.009562 0.002164
0.38045 7.91569 11.88993 -0.007367 -0.006005 -0.000776
12.77233 8.03313 10.85783 -0.009060 -0.002660 -0.007312
1.30922 8.85536 12.32235 -0.000560 -0.007234 0.004098
2.12307 8.43718 13.36851 -0.006661 -0.007345 -0.006268
2.04321 7.15504 0.46037 -0.003413 -0.001215 -0.002108
1.12724 6.20754 0.01988 -0.004138 -0.004765 -0.003369
2.89583 7.12150 1.67524 0.000856 -0.002772 0.010835
3.02305 9.26378 0.73635 0.006237 0.002871 0.009910
3.65693 9.01387 3.10586 -0.001516 0.003910 0.013842
4.59270 10.03569 3.25293 -0.004045 -0.007919 -0.006057
4.67340 10.74407 4.45283 -0.003623 -0.008368 -0.012344
3.81395 10.40858 5.49711 0.004099 0.006500 -0.001184
2.88072 9.37350 5.35757 0.001180 -0.000241 -0.013870
2.80222 8.67708 4.16547 0.000243 -0.001328 -0.007420
4.46200 12.20141 7.02160 0.013511 0.012503 -0.002734
5.85104 12.30000 7.04761 -0.001649 -0.011436 -0.006471
6.43810 0.02415 7.61935 -0.013790 -0.001543 0.006766
5.63130 1.03286 8.14736 -0.009507 -0.000490 0.002959
4.23797 0.94183 8.07806 0.001917 -0.021815 -0.004569
3.65834 13.22419 7.51232 0.003802 -0.001269 0.000207
7.17756 2.04795 9.85387 0.005314 0.001027 0.010258
7.29795 3.41708 10.42525 0.002207 0.007127 0.005286
6.34514 4.23452 9.80953 -0.007278 -0.003114 -0.010228
5.66611 3.44169 8.76310 0.002625 0.005223 0.004791
6.13775 5.56370 10.16426 0.014494 0.006282 0.012322
7.00518 6.04293 11.13744 -0.002038 -0.002684 -0.003064
7.98048 5.23406 11.72629 0.008071 0.008449 0.014356
8.15105 3.89011 11.41578 -0.007785 -0.002742 -0.002372
8.83287 6.08553 12.58248 -0.005131 -0.001804 -0.002709
7.19789 7.43486 11.62524 0.000432 -0.005644 -0.005400
9.26767 8.53776 12.56035 0.001095 -0.000335 0.002191
10.27100 8.47775 0.06271 0.001863 0.012887 0.002426
11.26927 9.44205 0.08369 0.003448 0.003874 -0.003515
11.24632 10.48949 12.63740 0.001625 0.009097 -0.003682
10.21340 10.59259 11.70569 0.009853 0.002273 -0.002259
9.22545 9.61433 11.66011 0.006503 0.008123 0.004525
12.60377 11.92278 0.41978 0.002785 0.003644 0.001310
0.47146 12.05091 0.79957 0.010764 -0.000383 -0.007806
0.78703 12.44292 2.10642 0.011157 -0.004951 0.000754
13.22494 12.73883 2.99674 -0.002610 0.006408 0.001026
11.89181 12.71687 2.56378 0.002909 -0.002986 0.001603
11.57636 12.29473 1.28906 0.000361 0.000043 -0.004011
12.56366 12.25675 5.28734 0.001164 0.000398 0.004918
12.61637 12.96990 6.56808 -0.001059 0.004054 0.001541
0.20556 0.47989 6.50773 0.002276 -0.000253 0.006948
0.69193 0.53252 5.08489 -0.000898 -0.004086 -0.003299
0.62824 1.16317 7.64500 0.000970 -0.003805 -0.001201
13.32651 0.96086 8.79224 -0.001708 0.001566 -0.003766
12.15652 0.20684 8.76113 -0.006586 0.004190 0.005403
11.78826 12.83264 7.67019 0.000487 -0.001721 -0.007026
11.45470 0.31716 10.05112 0.003816 -0.001122 -0.002181
0.05291 1.48541 10.20822 -0.006405 0.019719 -0.005090
11.92395 1.46431 12.21771 -0.002241 -0.001740 0.002151
10.57467 1.47272 12.61839 0.009051 0.000865 -0.001613
10.21259 1.91413 0.41896 0.010975 0.002448 0.001597
11.18608 2.38081 1.30375 0.003198 -0.003445 -0.000514
12.53072 2.34797 0.92844 -0.002084 -0.001111 -0.003009
12.90082 1.88064 13.14172 -0.001174 0.000107 -0.000780
9.79088 3.36871 3.06127 -0.008976 0.003486 0.005742
8.84070 4.00499 2.25532 0.003879 -0.001527 0.003027
7.76905 4.68113 2.84351 0.001687 -0.004805 -0.005133
7.63691 4.72442 4.22916 -0.003422 -0.001054 0.003353
8.58384 4.07383 5.03290 0.004397 -0.007368 -0.004289
9.65003 3.39459 4.45694 0.004577 -0.000160 -0.005052
5.39786 5.34224 5.38868 -0.008559 -0.000257 -0.000377
5.12247 6.47995 6.33922 -0.002470 0.003975 -0.000571
6.23219 7.33348 6.33489 0.009275 -0.004837 -0.014490
7.17449 6.85075 5.30451 -0.006006 -0.004861 -0.003802
6.38336 8.40639 7.20917 -0.009072 0.002862 0.007435
5.31616 8.60696 8.07185 -0.000690 -0.001535 -0.002072
4.16121 7.82341 8.02746 -0.010153 0.003430 0.008847
4.03097 6.72821 7.17133 0.003542 -0.006588 -0.004304
3.16368 8.43862 8.94722 -0.005650 -0.002663 0.003042
5.12101 9.70010 9.05263 0.000093 -0.000163 -0.000967
3.06031 10.72274 10.02668 -0.007781 -0.001218 -0.003590
1.69802 10.87755 9.74763 0.003792 0.005047 0.002693
1.02842 12.04543 10.10012 0.003479 0.006095 0.003812
1.73347 13.12145 10.64656 -0.001243 -0.003199 0.004027
3.06166 12.92499 11.03822 -0.004249 -0.004882 0.001369
3.71885 11.72802 10.75533 -0.008264 -0.001895 -0.003707
1.50160 3.63567 10.05192 -0.000618 -0.001831 -0.007563
0.10187 3.05922 10.21424 0.007017 0.005463 -0.008735
12.57379 3.57916 9.22817 0.003015 -0.002618 -0.001181
12.96933 4.27655 8.13845 -0.011343 -0.005919 0.000263
0.90583 4.49926 7.85347 0.016232 -0.002187 -0.000075
1.86504 4.16529 8.74669 0.010575 -0.003583 0.001371
11.07631 5.82789 7.92359 -0.001325 -0.002295 -0.007376
10.86823 6.95087 7.00708 -0.003454 0.002786 0.011570
11.51184 6.66459 5.79421 -0.009302 0.006286 -0.001738
12.29879 5.42019 5.98234 -0.001802 0.007055 -0.011736
11.38640 7.49106 4.68030 -0.000718 0.004023 0.007326
10.62993 8.63805 4.89820 -0.004538 0.000918 0.005482
10.10968 8.97003 6.15114 -0.004896 0.000704 0.007600
10.18696 8.13335 7.25170 0.000296 0.011080 -0.010157
9.33406 10.21856 6.03006 0.002150 -0.009257 0.000539
10.09786 9.62462 3.92252 0.006150 -0.005476 -0.007330
8.61183 11.64999 4.14961 0.001393 0.001284 -0.001542
7.81535 11.53451 3.00624 0.005293 0.002803 0.005006
7.01985 12.60381 2.59473 -0.002336 0.003409 0.001720
7.02353 0.38838 3.34059 0.005813 -0.005236 -0.000016
7.86261 0.51554 4.45333 0.000950 0.002593 0.008098
8.65861 12.86011 4.85330 -0.008774 0.013241 -0.006682
5.57546 1.74091 1.94039 -0.004012 -0.000673 0.010211
4.38547 2.46670 2.04329 -0.000384 0.002729 0.001099
3.74056 2.86823 0.87626 -0.005046 0.001846 0.002447
4.26309 2.54015 13.09227 -0.003158 0.000813 0.008132
5.45012 1.81254 13.01392 0.001601 -0.004558 -0.001275
6.12620 1.42034 0.69779 0.002270 -0.001372 -0.009983
12.04982 6.84369 10.95860 0.001823 0.000764 0.002833
3.40246 8.43772 1.83086 -0.010669 -0.006148 -0.009159
6.19633 2.14137 8.83246 -0.000146 0.000159 0.001055
8.39867 7.42342 12.37932 0.002928 -0.002869 -0.004571
13.40182 12.95015 4.39563 0.002604 -0.001883 -0.006296
12.28266 1.04934 10.90155 -0.006326 -0.003345 0.013967
6.70737 5.59937 4.88095 0.019722 0.016420 -0.006406
3.76570 9.60212 9.49103 0.002561 -0.005718 -0.001692
12.04469 4.99253 7.32936 -0.003763 -0.002649 0.015353
9.30876 10.53375 4.66832 -0.005126 0.000944 0.004513
3.77543 11.03132 6.71927 0.000967 0.009740 0.022003
12.15311 4.83300 12.12616 -0.001324 -0.009428 0.008724
12.53706 8.93499 10.06591 0.000763 0.002987 0.000033
3.09165 6.19186 2.44295 -0.001685 -0.002573 0.005387
3.33532 10.43549 0.59497 -0.000836 -0.004179 0.002180
12.27945 11.43092 12.63220 -0.005878 -0.009069 0.003362
7.74494 1.02837 10.20565 -0.005457 0.001856 -0.000300
4.81502 3.82011 7.96952 -0.001140 0.001637 -0.001792
9.75052 5.72318 13.30086 0.007008 0.000038 0.002574
6.48659 8.40589 11.41529 0.003259 0.005123 -0.004183
10.94071 2.75699 2.61612 -0.004072 -0.000475 0.001089
11.95073 11.22565 5.04460 0.002146 0.005251 -0.004892
1.52599 1.26508 4.58546 0.008200 0.002939 -0.000877
10.33765 13.26964 10.29211 0.012332 0.004893 -0.003109
2.26748 3.71868 11.01868 -0.002140 0.000259 -0.008725
1.23389 1.00621 10.85168 0.001250 -0.010379 0.000781
4.69986 4.39280 5.09915 -0.001241 0.001152 0.001094
8.16980 7.41209 4.86743 -0.004510 -0.007318 -0.002595
2.02704 8.03448 9.16398 -0.001839 -0.004739 -0.005746
5.93275 10.54150 9.39118 -0.009422 -0.002367 -0.002075
6.19638 1.45985 3.14482 0.000546 0.005412 -0.005336
10.52525 5.62434 9.00405 -0.001494 -0.003742 0.002059
13.04842 4.85576 5.20508 0.001860 -0.002608 -0.004507
8.77960 10.83475 6.93709 -0.002109 0.002131 0.000287
10.24056 9.64735 2.71490 -0.001699 0.000030 0.001641
1.35383 9.86254 11.91434 -0.000328 -0.005075 -0.001480
1.02678 5.22334 0.47772 0.000435 -0.002031 0.006936
5.23344 10.30553 2.41562 -0.009162 -0.003176 0.015054
5.38354 11.56222 4.55328 0.008799 0.007712 0.003549
2.19778 9.15608 6.17947 0.005567 0.007101 -0.000417
2.05867 7.88943 4.04313 0.005305 0.010878 0.005335
6.49140 11.49266 6.69855 -0.009278 0.012432 0.002295
7.52217 0.07930 7.70404 -0.001703 -0.005168 0.003297
3.61801 1.72639 8.50504 -0.000346 0.003334 0.010881
2.58046 13.08151 7.51030 0.017234 0.006685 0.000307
5.38031 6.18496 9.68978 -0.003349 0.000408 -0.010069
8.92457 3.27903 11.88046 0.005813 0.001830 0.008640
10.28525 7.67612 0.79274 -0.003590 -0.002487 -0.001327
12.04391 9.39931 0.84826 -0.011518 -0.002596 -0.007220
10.17509 11.43599 11.01885 0.007456 -0.008644 0.004962
8.42376 9.70079 10.92717 0.013808 0.003950 -0.000362
1.27055 11.79390 0.10441 0.001743 0.000159 0.000554
1.82849 12.47474 2.42865 -0.004726 -0.002066 -0.004167
11.09235 13.00703 3.24514 0.005638 -0.000872 -0.002082
10.53768 12.22681 0.96909 0.003633 0.001483 0.000195
1.49729 1.81852 7.61740 -0.000692 -0.003457 -0.000994
10.92018 12.17169 7.69884 -0.001272 -0.001037 -0.002813
9.80679 1.09958 11.94323 0.004757 -0.002176 -0.003374
9.16610 1.87025 0.71866 -0.002354 -0.000621 -0.002879
13.29030 2.66294 1.64591 -0.002725 0.000639 -0.003703
0.48763 1.84048 12.88533 -0.001695 0.001599 0.002877
8.97417 4.04097 1.17754 -0.003857 0.000307 0.006603
7.05000 5.21078 2.21715 -0.006991 0.002116 -0.003650
8.49059 4.12340 6.12041 -0.001511 0.002997 -0.006922
10.40156 2.89501 5.07044 -0.003780 0.005700 0.000488
7.25781 9.05653 7.22228 0.003085 -0.001402 -0.007760
3.13491 6.11246 7.14962 -0.006941 -0.001624 0.000869
1.12509 10.07725 9.28661 -0.000209 0.002283 -0.001919
13.43003 12.07108 9.93683 0.010807 0.000210 0.000498
3.58819 0.32363 11.55609 0.000501 0.000122 0.001165
4.75760 11.60475 11.04955 -0.006004 0.004727 0.004760
13.24634 3.35760 11.22566 -0.001341 -0.001667 0.000154
11.51792 3.41434 9.43688 -0.002099 -0.002143 0.002590
1.17520 4.96697 6.90629 -0.000491 0.000134 -0.007237
2.91738 4.38059 8.56409 -0.009591 -0.005779 -0.007179
11.81964 7.24280 3.71118 -0.001529 -0.004058 -0.010657
9.73906 8.37889 8.21500 -0.001586 -0.004674 -0.001973
7.79515 10.59498 2.45480 -0.005305 -0.001987 -0.002413
6.36425 12.48712 1.73280 0.005729 0.003716 0.008739
7.84755 1.45197 5.00708 -0.003561 -0.002382 -0.006457
9.29122 12.95456 5.73429 -0.014744 0.003432 -0.013792
3.99891 2.72077 3.03145 0.005620 -0.000876 -0.002572
2.82014 3.44991 0.95145 0.010625 -0.004447 0.002467
5.86726 1.52984 12.04693 -0.004836 -0.000608 0.010960
7.06495 0.87386 0.62171 0.005798 -0.007502 0.000713
11.26807 6.59100 10.34457 0.019675 0.003629 0.015308
3.74078 2.85689 12.19160 0.000245 -0.002593 0.007120
-----------------------------------------------------------------------------------
total drift: -0.015388 -0.035451 0.033730
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4239024121 eV
energy without entropy= -1428.4718672844 energy(sigma->0) = -1428.43989070
d Force = 0.3637754E-03[ 0.200E-03, 0.528E-03] d Energy = 0.3674123E-03-0.364E-05
d Force = 0.1479447E+00[ 0.148E+00, 0.148E+00] d Ewald = 0.1479450E+00-0.329E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000367 1 .order -0.000364 -0.000528 -0.000200
(g-gl).g = 0.193E-02 g.g = 0.197E-02 gl.gl = 0.225E-02
g(Force) = 0.197E-02 g(Stress)= 0.000E+00 ortho = 0.203E-03
gamma = 0.86040
trial = 0.24641
opt step = 0.39605 (harmonic = 0.39605) maximal distance =0.00173442
next E = -1428.423959 (d E = -0.00042)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2418393E-04 (-0.4295089E-02)
number of electron 692.0000013 magnetization
augmentation part 29.5160951 magnetization
free energy = -0.142842392860E+04 energy without entropy= -0.142847195745E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.7318605E-04 (-0.9066524E-04)
number of electron 692.0000013 magnetization
augmentation part 29.5158962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9363
0.9363
free energy = -0.142842400178E+04 energy without entropy= -0.142847201021E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 724
total energy-change (2. order) : 0.5677226E-05 (-0.2035099E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5158962 magnetization
free energy = -0.142842399611E+04 energy without entropy= -0.142847202127E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1045 2 -55.1917 3 -55.2104 4 -57.1256 5 -55.0493
6 -55.2576 7 -55.2729 8 -55.1586 9 -57.1937 10 -57.2173
11 -55.3118 12 -54.3931 13 -54.2748 14 -55.8285 15 -54.3329
16 -54.4462 17 -55.6414 18 -54.2218 19 -54.3177 20 -55.3588
21 -54.3738 22 -54.2101 23 -57.3761 24 -55.4880 25 -55.4851
26 -57.4227 27 -55.3888 28 -55.4953 29 -55.4598 30 -55.3074
31 -57.3541 32 -57.4047 33 -55.2742 34 -54.0773 35 -54.0321
36 -55.3921 37 -53.8450 38 -54.1062 39 -55.5327 40 -54.1010
41 -54.2688 42 -55.2163 43 -54.2278 44 -54.0845 45 -57.2672
46 -55.2932 47 -55.3733 48 -57.2595 49 -55.2407 50 -55.4475
51 -55.2134 52 -55.1598 53 -56.9036 54 -57.4608 55 -55.3342
56 -54.1634 57 -54.2528 58 -55.6579 59 -54.1376 60 -54.2324
61 -55.9375 62 -54.3399 63 -54.5174 64 -55.3617 65 -54.6281
66 -54.4714 67 -57.1759 68 -55.3485 69 -55.3509 70 -57.2398
71 -55.1931 72 -55.2955 73 -55.3404 74 -55.2722 75 -57.2831
76 -57.1305 77 -55.2666 78 -54.1319 79 -54.1876 80 -55.7126
81 -54.0966 82 -54.1489 83 -56.4159 84 -54.9860 85 -54.9773
86 -55.9995 87 -55.1480 88 -54.5889 89 -57.8292 90 -55.5565
91 -55.5658 92 -57.6790 93 -55.3735 94 -55.3999 95 -55.3795
96 -55.3597 97 -57.3067 98 -57.2502 99 -55.4006 100 -54.4975
101 -54.3849 102 -55.8160 103 -54.2669 104 -54.4776 105 -55.4140
106 -53.7409 107 -53.8055 108 -53.6045 109 -53.9338 110 -54.0012
111 -70.2285 112 -70.5688 113 -70.8615 114 -70.8188 115 -70.6479
116 -70.5312 117 -70.5515 118 -70.6534 119 -71.1459 120 -70.7565
121 -77.2279 122 -75.7989 123 -75.7702 124 -75.8972 125 -75.9557
126 -76.8206 127 -76.0504 128 -76.1445 129 -76.1012 130 -76.1112
131 -77.2648 132 -76.0479 133 -75.8958 134 -75.4877 135 -75.7239
136 -77.1668 137 -75.8068 138 -75.9804 139 -75.9724 140 -75.8401
141 -77.0786 142 -76.6596 143 -76.4031 144 -76.0253 145 -75.9402
146 -37.9109 147 -38.0688 148 -37.5753 149 -37.5934 150 -37.7167
151 -37.7223 152 -37.4443 153 -37.4676 154 -37.7187 155 -37.6115
156 -38.3704 157 -38.1724 158 -37.2377 159 -37.3709 160 -36.9242
161 -37.2452 162 -37.2918 163 -37.3806 164 -37.5345 165 -37.3948
166 -38.2459 167 -38.0787 168 -37.2020 169 -37.6802 170 -37.3718
171 -37.3988 172 -37.5743 173 -37.6844 174 -37.9953 175 -37.8263
176 -38.1403 177 -38.2285 178 -37.2356 179 -37.6403 180 -37.3353
181 -37.1619 182 -37.8359 183 -38.0653 184 -38.1520 185 -37.7100
186 -38.2931 187 -38.3285 188 -37.6608 189 -37.6951 190 -37.5523
191 -37.7711 192 -36.8295 193 -36.9971 194 -37.2887 195 -37.5336
196 -39.8050 197 -36.7709
E-fermi : -0.3414 XC(G=0): -7.3938 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9534 2.00000
2 -22.6589 2.00000
3 -22.6312 2.00000
4 -22.5896 2.00000
5 -22.5819 2.00000
6 -22.5344 2.00000
7 -22.5064 2.00000
8 -22.4926 2.00000
9 -22.4251 2.00000
10 -22.3988 2.00000
11 -22.3566 2.00000
12 -22.3496 2.00000
13 -22.3102 2.00000
14 -22.2408 2.00000
15 -22.1826 2.00000
16 -22.0547 2.00000
17 -22.0447 2.00000
18 -21.9336 2.00000
19 -21.8849 2.00000
20 -21.8451 2.00000
21 -21.8360 2.00000
22 -21.8157 2.00000
23 -21.7547 2.00000
24 -21.6971 2.00000
25 -21.4583 2.00000
26 -20.2442 2.00000
27 -19.9094 2.00000
28 -19.8450 2.00000
29 -19.8358 2.00000
30 -19.7333 2.00000
31 -19.6956 2.00000
32 -19.6854 2.00000
33 -19.6598 2.00000
34 -19.6176 2.00000
35 -19.3364 2.00000
36 -18.1247 2.00000
37 -18.0582 2.00000
38 -17.9312 2.00000
39 -17.8968 2.00000
40 -17.7053 2.00000
41 -17.2436 2.00000
42 -17.0889 2.00000
43 -17.0713 2.00000
44 -16.9303 2.00000
45 -16.8573 2.00000
46 -16.8004 2.00000
47 -16.7251 2.00000
48 -16.6454 2.00000
49 -16.5473 2.00000
50 -16.3539 2.00000
51 -15.9780 2.00000
52 -15.9085 2.00000
53 -15.8179 2.00000
54 -15.7084 2.00000
55 -15.5770 2.00000
56 -15.3208 2.00000
57 -15.2354 2.00000
58 -15.2082 2.00000
59 -15.0355 2.00000
60 -14.9628 2.00000
61 -14.9472 2.00000
62 -14.7376 2.00000
63 -14.7049 2.00000
64 -14.6768 2.00000
65 -14.3793 2.00000
66 -14.2890 2.00000
67 -14.2484 2.00000
68 -14.1784 2.00000
69 -14.1509 2.00000
70 -14.1301 2.00000
71 -14.0401 2.00000
72 -13.9865 2.00000
73 -13.9414 2.00000
74 -13.9321 2.00000
75 -13.8821 2.00000
76 -13.8223 2.00000
77 -13.6643 2.00000
78 -13.5925 2.00000
79 -13.4448 2.00000
80 -13.3343 2.00000
81 -12.9980 2.00000
82 -12.8736 2.00000
83 -12.8466 2.00000
84 -12.7411 2.00000
85 -12.6135 2.00000
86 -12.5231 2.00000
87 -12.5111 2.00000
88 -12.4568 2.00000
89 -12.4004 2.00000
90 -12.2410 2.00000
91 -12.1303 2.00000
92 -11.9609 2.00000
93 -11.9227 2.00000
94 -11.6937 2.00000
95 -11.6674 2.00000
96 -11.5726 2.00000
97 -11.4191 2.00000
98 -11.4050 2.00000
99 -11.2739 2.00000
100 -11.1645 2.00000
101 -11.1281 2.00000
102 -11.0244 2.00000
103 -10.9970 2.00000
104 -10.9543 2.00000
105 -10.9311 2.00000
106 -10.8532 2.00000
107 -10.7913 2.00000
108 -10.6435 2.00000
109 -10.6082 2.00000
110 -10.5233 2.00000
111 -10.5003 2.00000
112 -10.4813 2.00000
113 -10.3730 2.00000
114 -10.3315 2.00000
115 -10.2879 2.00000
116 -10.2285 2.00000
117 -10.2199 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3854.58454 -53.38211 -2955.81845 -191.83309 2252.94584 1113.30100
Hartree 5951.85413 9566.55531 6519.47906 -323.93318 1150.26844 203.61906
E(xc) -2772.83620 -2774.99984 -2772.38169 1.05337 5.77735 4.87920
Local -10735.07264-18248.34566-12257.96037 544.04239 -3332.00736 -1237.31353
n-local -1260.15665 -1258.94569 -1258.47968 -8.13568 -0.10801 -5.08384
augment 137.01564 139.32206 140.79467 -0.40752 2.29517 0.22535
Kinetic 11610.15288 11711.52103 11662.56696 -19.65514 -80.37395 -75.64173
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8098299 -13.4573569 -16.9819584 1.1311472 -1.2025156 3.9855185
in kB -12.3907640 -8.8648826 -11.1866742 0.7451305 -0.7921436 2.6254155
external PRESSURE = -10.8141069 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
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length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.521E+02 -.360E+02 0.297E+02 0.568E+02 0.396E+02 -.300E+02 -.472E+01 -.358E+01 0.242E+00 -.343E-03 0.392E-03 -.861E-04
0.483E+02 0.323E+02 -.590E+01 -.531E+02 -.359E+02 0.611E+01 0.471E+01 0.358E+01 -.213E+00 -.772E-05 -.466E-03 0.317E-03
0.657E+02 0.180E+02 0.124E+02 -.699E+02 -.202E+02 -.161E+02 0.418E+01 0.217E+01 0.375E+01 0.103E-03 0.155E-03 0.120E-03
0.653E+02 0.130E+02 -.867E+01 -.709E+02 -.133E+02 0.103E+02 0.556E+01 0.262E+00 -.158E+01 0.181E-03 0.194E-03 -.381E-03
-.621E+02 -.320E+02 -.495E+02 0.661E+02 0.336E+02 0.533E+02 -.403E+01 -.165E+01 -.384E+01 -.240E-03 0.158E-03 -.441E-04
-.708E+02 -.841E+01 -.315E+02 0.766E+02 0.816E+01 0.302E+02 -.576E+01 0.250E+00 0.135E+01 -.213E-03 0.147E-03 -.225E-03
0.113E+02 -.680E+01 0.421E+02 -.106E+02 0.710E+01 -.480E+02 -.776E+00 -.297E+00 0.588E+01 0.491E-03 0.200E-03 -.168E-03
0.482E+02 -.339E+02 0.471E+02 -.521E+02 0.367E+02 -.504E+02 0.385E+01 -.280E+01 0.333E+01 0.153E-03 0.341E-03 -.849E-04
-.160E+01 0.143E+02 -.596E+02 0.111E+01 -.141E+02 0.653E+02 0.484E+00 -.240E+00 -.568E+01 0.358E-03 -.374E-03 0.291E-03
-.372E+02 0.288E+02 -.383E+02 0.412E+02 -.314E+02 0.415E+02 -.399E+01 0.264E+01 -.320E+01 0.778E-04 -.182E-03 -.140E-03
-.407E+02 -.251E+02 -.989E+01 0.455E+02 0.287E+02 0.100E+02 -.473E+01 -.360E+01 -.120E+00 0.286E-03 0.253E-03 0.382E-03
0.556E+02 0.316E+02 0.188E+02 -.604E+02 -.350E+02 -.189E+02 0.487E+01 0.337E+01 0.124E+00 -.309E-04 -.252E-03 0.270E-03
0.413E+02 0.308E+02 0.393E+02 -.445E+02 -.353E+02 -.417E+02 0.322E+01 0.444E+01 0.245E+01 -.782E-04 -.155E-03 -.216E-03
0.479E+02 0.296E+02 0.119E+02 -.537E+02 -.296E+02 -.127E+02 0.588E+01 0.209E-01 0.848E+00 -.344E-03 0.238E-04 0.362E-04
-.455E+02 -.328E+02 -.474E+02 0.483E+02 0.371E+02 0.502E+02 -.281E+01 -.427E+01 -.281E+01 -.213E-04 0.527E-03 -.578E-03
-.679E+02 -.681E+01 -.522E+02 0.737E+02 0.612E+01 0.538E+02 -.575E+01 0.693E+00 -.156E+01 0.326E-03 0.859E-03 -.392E-03
0.570E+01 -.260E+02 -.576E+02 -.739E+01 0.277E+02 0.628E+02 0.169E+01 -.165E+01 -.519E+01 -.279E-03 -.945E-05 0.207E-03
0.733E+02 0.114E+02 -.445E+00 -.790E+02 -.122E+02 0.161E+01 0.573E+01 0.789E+00 -.116E+01 0.700E-04 -.206E-04 0.158E-03
-.335E+02 -.267E+02 0.656E+02 0.350E+02 0.292E+02 -.708E+02 -.151E+01 -.243E+01 0.519E+01 -.363E-04 0.508E-03 0.313E-03
-.412E+02 -.181E+02 0.142E+02 0.469E+02 0.192E+02 -.152E+02 -.575E+01 -.111E+01 0.100E+01 0.172E-03 0.429E-03 0.537E-03
-.407E+02 0.213E+02 0.632E+02 0.430E+02 -.227E+02 -.685E+02 -.233E+01 0.135E+01 0.526E+01 0.615E-03 -.686E-04 0.180E-03
0.242E+02 -.179E+02 -.570E+02 -.266E+02 0.193E+02 0.622E+02 0.239E+01 -.138E+01 -.523E+01 0.600E-04 0.146E-03 0.344E-03
0.227E+02 0.496E+02 0.548E+02 -.227E+02 -.547E+02 -.578E+02 0.448E-01 0.504E+01 0.299E+01 -.279E-05 -.160E-04 -.293E-03
0.378E+02 0.218E+02 0.611E+02 -.414E+02 -.224E+02 -.657E+02 0.352E+01 0.638E+00 0.463E+01 0.430E-03 -.438E-03 -.332E-03
0.679E-01 -.453E+02 -.373E+02 -.184E+00 0.504E+02 0.403E+02 0.112E+00 -.507E+01 -.295E+01 0.179E-03 0.169E-03 0.341E-03
-.279E+02 -.337E+02 -.466E+02 0.312E+02 0.342E+02 0.513E+02 -.334E+01 -.492E+00 -.476E+01 0.293E-03 -.260E-03 0.362E-03
0.379E+02 -.156E+02 -.442E+02 -.400E+02 0.170E+02 0.495E+02 0.208E+01 -.140E+01 -.534E+01 -.463E-03 -.514E-03 0.489E-03
0.437E+02 -.287E+02 -.178E+02 -.486E+02 0.318E+02 0.182E+02 0.483E+01 -.309E+01 -.420E+00 -.489E-03 -.263E-04 -.124E-03
-.144E+02 0.263E+02 0.246E+02 0.166E+02 -.278E+02 -.297E+02 -.221E+01 0.154E+01 0.506E+01 0.533E-03 0.548E-04 -.259E-04
-.400E+02 0.359E+02 0.206E+02 0.450E+02 -.388E+02 -.211E+02 -.496E+01 0.291E+01 0.466E+00 0.452E-03 -.164E-03 -.231E-03
0.565E+02 0.230E+01 0.320E+02 -.620E+02 -.413E+01 -.363E+02 0.555E+01 0.184E+01 0.433E+01 -.974E-04 0.481E-04 -.361E-03
0.901E+01 -.174E+02 0.176E+02 -.119E+02 0.192E+02 -.224E+02 0.292E+01 -.178E+01 0.486E+01 0.123E-03 0.358E-03 -.485E-03
-----------------------------------------------------------------------------------------------
0.856E+01 0.579E+01 0.607E+02 -.730E-12 -.924E-13 -.245E-12 -.857E+01 -.584E+01 -.607E+02 -.627E-02 0.794E-02 0.186E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58487 5.95124 11.87800 -0.007212 0.002410 -0.007802
0.28579 6.64322 12.47249 -0.000276 0.014336 -0.001383
0.38030 7.91547 11.88991 -0.004562 -0.009550 0.003743
12.77226 8.03289 10.85793 -0.010228 -0.002142 -0.009338
1.30915 8.85503 12.32228 -0.001022 -0.006271 0.002978
2.12292 8.43690 13.36846 -0.004094 -0.009899 -0.002191
2.04303 7.15484 0.46052 -0.007008 -0.001473 -0.005933
1.12692 6.20733 0.02001 0.000199 -0.003164 0.001675
2.89571 7.12141 1.67520 0.005078 -0.012283 0.024793
3.02307 9.26332 0.73634 0.011532 0.023023 0.007390
3.65677 9.01369 3.10579 0.001493 0.009534 0.023774
4.59261 10.03548 3.25299 -0.001788 -0.006624 -0.008111
4.67343 10.74407 4.45271 -0.011834 -0.012811 -0.004718
3.81382 10.40881 5.49724 0.005369 0.001247 -0.012724
2.88047 9.37363 5.35767 0.006739 0.004473 -0.018568
2.80213 8.67714 4.16550 -0.001912 -0.000767 -0.003825
4.46203 12.20148 7.02173 0.013219 0.014802 -0.002088
5.85101 12.30008 7.04783 0.002653 -0.010565 -0.006228
6.43815 0.02422 7.61961 -0.016580 -0.001619 0.007037
5.63135 1.03296 8.14765 -0.006550 -0.002911 0.003721
4.23808 0.94184 8.07836 -0.001003 -0.021413 -0.003974
3.65841 13.22420 7.51259 0.003341 0.001079 0.002123
7.17741 2.04803 9.85437 0.007369 -0.001148 0.011385
7.29789 3.41727 10.42564 -0.000109 0.002299 0.001961
6.34522 4.23454 9.80956 -0.006706 0.006560 -0.005766
5.66632 3.44177 8.76319 0.000070 0.003939 0.001297
6.13793 5.56395 10.16421 0.013004 -0.003269 0.006160
7.00527 6.04308 11.13726 0.002331 0.006106 0.003335
7.98052 5.23438 11.72642 0.006919 0.000730 0.011966
8.15093 3.89031 11.41613 -0.008360 -0.000380 0.000404
8.83289 6.08564 12.58269 -0.016784 0.007162 -0.011388
7.19796 7.43515 11.62517 0.009007 -0.018704 -0.003873
9.26786 8.53802 12.56025 -0.000180 -0.005372 0.002564
10.27111 8.47800 0.06269 0.002546 0.014667 0.002192
11.26945 9.44230 0.08376 0.000029 -0.000067 -0.002280
11.24653 10.48950 12.63737 0.006634 0.016730 -0.005679
10.21380 10.59268 11.70544 0.010373 -0.003473 0.000597
9.22582 9.61442 11.65985 0.009276 0.008904 0.005635
12.60427 11.92279 0.41973 0.001717 0.003965 0.001398
0.47195 12.05093 0.79950 0.012923 -0.000009 -0.007017
0.78747 12.44297 2.10640 0.012374 -0.005324 -0.002378
13.22541 12.73881 2.99667 -0.004138 0.007823 0.004427
11.89231 12.71695 2.56365 0.002159 -0.002566 0.002515
11.57686 12.29481 1.28895 -0.001203 0.001036 -0.004105
12.56383 12.25682 5.28733 0.001623 0.001160 0.003736
12.61645 12.96998 6.56809 0.003785 0.005722 -0.004247
0.20585 0.47986 6.50766 -0.000651 -0.001376 0.012812
0.69229 0.53244 5.08495 -0.002252 -0.007619 -0.004550
0.62841 1.16301 7.64509 0.007530 -0.000770 -0.004127
13.32668 0.96082 8.79230 -0.002507 0.001744 -0.007218
12.15665 0.20695 8.76100 -0.008471 0.003928 0.008754
11.78832 12.83277 7.67005 0.000763 0.000868 -0.004658
11.45483 0.31730 10.05100 -0.002736 -0.003662 -0.000516
0.05301 1.48544 10.20816 -0.005439 0.016894 -0.001747
11.92404 1.46436 12.21780 -0.002145 -0.004747 -0.004749
10.57478 1.47268 12.61842 0.008097 0.000843 -0.000656
10.21269 1.91398 0.41897 0.010565 0.003192 0.003887
11.18613 2.38076 1.30381 0.003697 -0.003817 -0.001228
12.53080 2.34794 0.92849 -0.003726 -0.001449 -0.003451
12.90087 1.88063 13.14171 0.000086 0.001948 0.003792
9.79084 3.36866 3.06126 -0.013358 0.006509 0.007576
8.84059 4.00492 2.25528 0.004757 -0.002243 -0.001193
7.76890 4.68112 2.84339 0.005347 -0.008044 -0.005580
7.63680 4.72442 4.22899 -0.007957 0.002977 0.004920
8.58368 4.07404 5.03282 0.007246 -0.008877 -0.003934
9.64990 3.39477 4.45699 0.007386 -0.002144 -0.007795
5.39751 5.34224 5.38848 0.000140 0.005740 -0.001180
5.12221 6.47997 6.33908 -0.002875 0.001262 -0.005026
6.23189 7.33345 6.33475 0.013080 -0.001993 -0.015847
7.17421 6.85082 5.30433 -0.006749 -0.007781 -0.005305
6.38321 8.40636 7.20905 -0.009960 -0.001200 0.003013
5.31605 8.60681 8.07159 -0.004375 0.002679 0.004076
4.16108 7.82334 8.02736 -0.010741 -0.001599 0.004176
4.03081 6.72812 7.17112 -0.000003 -0.002331 0.000941
3.16361 8.43836 8.94717 -0.008913 -0.000646 0.005819
5.12085 9.69982 9.05248 0.006578 0.010196 0.004342
3.06020 10.72253 10.02671 -0.011310 -0.002943 -0.004442
1.69786 10.87738 9.74762 0.009100 0.005669 0.004530
1.02839 12.04527 10.10006 0.004637 0.006153 0.003783
1.73354 13.12112 10.64649 -0.000219 0.004598 0.007414
3.06173 12.92472 11.03841 -0.010827 -0.010158 -0.001832
3.71874 11.72768 10.75548 -0.007725 -0.003219 -0.003255
1.50165 3.63566 10.05161 0.000606 -0.001815 0.000048
0.10187 3.05927 10.21431 0.010895 0.003712 -0.017993
12.57384 3.57912 9.22811 0.000407 -0.000633 -0.001149
12.96934 4.27652 8.13834 -0.014379 -0.005296 -0.002029
0.90579 4.49908 7.85314 0.015137 -0.004212 0.000775
1.86497 4.16513 8.74635 0.015306 -0.004937 0.000519
11.07617 5.82788 7.92364 0.006889 0.000000 -0.023044
10.86802 6.95076 7.00692 -0.008023 0.007075 0.015035
11.51152 6.66451 5.79405 -0.009236 0.006061 -0.003186
12.29852 5.42016 5.98218 -0.005149 0.007137 -0.006316
11.38610 7.49101 4.68013 -0.003583 0.006032 0.010562
10.62969 8.63808 4.89815 -0.003985 -0.001471 0.004683
10.10949 8.96998 6.15115 -0.006574 0.003101 0.007233
10.18674 8.13336 7.25169 0.003612 0.004667 -0.015996
9.33388 10.21866 6.03024 0.012422 -0.020276 -0.013507
10.09773 9.62477 3.92261 0.005459 -0.002254 -0.021994
8.61177 11.65029 4.14979 0.000390 -0.008614 -0.007639
7.81521 11.53466 3.00635 0.009081 0.004289 0.011199
7.01978 12.60397 2.59497 -0.005549 -0.001065 -0.005488
7.02356 0.38842 3.34071 0.003325 0.000672 -0.000110
7.86257 0.51565 4.45342 0.000407 0.004388 0.008160
8.65855 12.86027 4.85338 -0.007866 0.013825 -0.004094
5.57538 1.74111 1.94035 -0.001085 -0.002121 0.010756
4.38547 2.46705 2.04331 0.004078 0.000709 -0.001328
3.74054 2.86837 0.87628 -0.006684 0.003060 0.001534
4.26282 2.54010 13.09225 -0.002735 0.001140 0.010643
5.44980 1.81260 13.01396 0.006123 -0.008204 -0.003411
6.12608 1.42043 0.69777 -0.001977 0.001029 -0.009917
12.04966 6.84354 10.95880 -0.000325 0.000155 0.002137
3.40242 8.43760 1.83109 -0.016738 -0.013044 -0.022517
6.19638 2.14144 8.83281 -0.000951 -0.001411 0.000379
8.39872 7.42359 12.37932 0.005929 0.000714 -0.003665
13.40219 12.95012 4.39564 0.002343 -0.002618 -0.006356
12.28282 1.04929 10.90154 -0.008269 -0.001948 0.015580
6.70714 5.59943 4.88070 0.017033 0.016180 -0.005438
3.76555 9.60187 9.49101 0.004256 -0.006211 -0.002602
12.04455 4.99255 7.32925 -0.002279 -0.004793 0.019078
9.30864 10.53384 4.66844 -0.005951 0.004133 0.003438
3.77549 11.03158 6.71917 -0.001702 0.008651 0.025750
12.15294 4.83291 12.12620 -0.004744 -0.016010 0.010317
12.53706 8.93467 10.06589 0.000502 0.003176 -0.001354
3.09169 6.19167 2.44302 -0.004058 0.004519 -0.002300
3.33563 10.43518 0.59471 -0.002536 -0.017936 0.002064
12.27985 11.43099 12.63227 -0.008062 -0.012834 0.000428
7.74470 1.02839 10.20624 -0.007718 0.004200 0.001078
4.81539 3.82010 7.96932 0.001304 0.002414 -0.001429
9.75029 5.72343 13.30109 0.016822 -0.004405 0.011564
6.48688 8.40610 11.41534 -0.004221 0.015550 -0.006946
10.94063 2.75699 2.61615 -0.001633 -0.001845 0.000565
11.95085 11.22581 5.04451 0.001100 0.003601 -0.005408
1.52644 1.26483 4.58554 0.012707 0.003740 -0.000869
10.33766 13.26980 10.29192 0.016764 0.007657 -0.004691
2.26762 3.71879 11.01841 -0.004084 0.000083 -0.013194
1.23397 1.00604 10.85161 0.003628 -0.011451 0.000884
4.69968 4.39285 5.09887 -0.006773 -0.002561 -0.000930
8.16955 7.41208 4.86725 -0.004377 -0.005112 -0.003598
2.02698 8.03418 9.16410 0.000772 -0.005894 -0.006192
5.93263 10.54134 9.39122 -0.015065 -0.009519 -0.005176
6.19649 1.45997 3.14471 -0.000087 0.007251 -0.002744
10.52538 5.62449 9.00400 -0.007762 -0.005588 0.014266
13.04806 4.85562 5.20505 0.004377 -0.005465 -0.010112
8.77973 10.83479 6.93711 -0.009680 0.010712 0.012633
10.24046 9.64776 2.71476 -0.002818 -0.000333 0.016743
1.35388 9.86216 11.91420 -0.000266 -0.004155 -0.001854
1.02651 5.22322 0.47801 -0.000233 -0.002773 0.006894
5.23348 10.30519 2.41575 -0.009085 -0.003254 0.014449
5.38353 11.56212 4.55326 0.011293 0.009816 0.002642
2.19754 9.15632 6.17951 0.003942 0.006363 0.000938
2.05859 7.88950 4.04325 0.004319 0.010100 0.005106
6.49139 11.49277 6.69863 -0.009752 0.012965 0.002750
7.52219 0.07949 7.70422 -0.000467 -0.005779 0.003500
3.61822 1.72656 8.50528 -0.000437 0.001801 0.010746
2.58049 13.08159 7.51061 0.018332 0.006535 0.000277
5.38050 6.18500 9.68951 -0.003742 0.002105 -0.010060
8.92418 3.27916 11.88112 0.006406 0.001386 0.008792
10.28526 7.67643 0.79270 -0.003684 -0.003689 0.000252
12.04390 9.39969 0.84849 -0.010955 -0.002801 -0.007116
10.17556 11.43598 11.01867 0.007818 -0.005489 0.002057
8.42432 9.70079 10.92685 0.011060 0.004412 -0.003065
1.27110 11.79390 0.10439 0.000991 0.000482 0.001178
1.82887 12.47489 2.42863 -0.003082 -0.002270 -0.003849
11.09282 13.00718 3.24498 0.005966 -0.000831 -0.002091
10.53812 12.22695 0.96891 0.005761 0.001750 0.000791
1.49764 1.81832 7.61748 -0.003714 -0.005718 -0.000438
10.92014 12.17204 7.69859 -0.002672 -0.002324 -0.002417
9.80689 1.09960 11.94329 0.004307 -0.002906 -0.004471
9.16623 1.87000 0.71881 -0.002197 -0.000712 -0.003453
13.29037 2.66287 1.64597 -0.002128 0.000866 -0.003417
0.48765 1.84052 12.88536 -0.000427 0.001354 0.002198
8.97408 4.04077 1.17737 -0.004524 0.000266 0.011167
7.04991 5.21065 2.21700 -0.008836 0.003406 -0.004924
8.49049 4.12371 6.12028 -0.002103 0.003360 -0.005269
10.40149 2.89517 5.07048 -0.004967 0.006804 0.000408
7.25764 9.05638 7.22211 0.004927 0.000350 -0.007557
3.13469 6.11247 7.14955 -0.006821 -0.002150 0.000296
1.12496 10.07717 9.28673 -0.002353 -0.000995 -0.003942
13.43008 12.07118 9.93671 0.008677 -0.000240 0.000223
3.58818 0.32310 11.55640 0.002738 0.004254 0.003582
4.75740 11.60406 11.04970 -0.004450 0.005332 0.005783
13.24643 3.35768 11.22548 -0.002794 -0.000358 0.006140
11.51787 3.41465 9.43692 -0.000216 -0.002573 0.002377
1.17512 4.96659 6.90590 -0.000057 0.000710 -0.008692
2.91741 4.38017 8.56364 -0.011509 -0.005980 -0.007002
11.81925 7.24287 3.71102 -0.000588 -0.004902 -0.012557
9.73891 8.37885 8.21486 -0.003474 -0.003675 0.002595
7.79514 10.59515 2.45500 -0.005685 -0.003497 -0.003521
6.36416 12.48727 1.73291 0.007581 0.004539 0.011867
7.84759 1.45203 5.00717 -0.003934 -0.001379 -0.006315
9.29116 12.95454 5.73433 -0.014147 0.004683 -0.012466
3.99907 2.72125 3.03135 0.004154 0.000268 0.000952
2.82018 3.45005 0.95145 0.009333 -0.003367 0.002796
5.86695 1.52976 12.04697 -0.005701 -0.000146 0.011696
7.06476 0.87393 0.62163 0.007059 -0.008184 0.000622
11.26794 6.59082 10.34472 0.020107 0.004068 0.015601
3.74049 2.85672 12.19164 -0.001072 -0.002072 0.005738
-----------------------------------------------------------------------------------
total drift: -0.017271 -0.041198 0.031219
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4239961055 eV
energy without entropy= -1428.4720212710 energy(sigma->0) = -1428.44000449
d Force = 0.8477056E-04[ 0.484E-04, 0.121E-03] d Energy = 0.9369339E-04-0.892E-05
d Force = 0.9001309E-01[ 0.901E-01, 0.900E-01] d Ewald = 0.9001318E-01-0.866E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.3604738E-03 (-0.1698874E-01)
number of electron 692.0000013 magnetization
augmentation part 29.5168003 magnetization
free energy = -0.142842364131E+04 energy without entropy= -0.142847172133E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.2717646E-03 (-0.3465170E-03)
number of electron 692.0000013 magnetization
augmentation part 29.5164461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9653
0.9653
free energy = -0.142842391307E+04 energy without entropy= -0.142847199521E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 1100
total energy-change (2. order) : 0.2110610E-04 (-0.9259177E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5165926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
0.9566 2.0516
free energy = -0.142842389197E+04 energy without entropy= -0.142847198627E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 884
total energy-change (2. order) : 0.8542702E-06 (-0.5025106E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5165926 magnetization
free energy = -0.142842389111E+04 energy without entropy= -0.142847193458E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1040 2 -55.1922 3 -55.2115 4 -57.1259 5 -55.0504
6 -55.2590 7 -55.2742 8 -55.1589 9 -57.1941 10 -57.2183
11 -55.3116 12 -54.3926 13 -54.2744 14 -55.8294 15 -54.3325
16 -54.4456 17 -55.6420 18 -54.2223 19 -54.3181 20 -55.3590
21 -54.3740 22 -54.2103 23 -57.3762 24 -55.4878 25 -55.4851
26 -57.4228 27 -55.3888 28 -55.4951 29 -55.4598 30 -55.3074
31 -57.3536 32 -57.4040 33 -55.2747 34 -54.0777 35 -54.0326
36 -55.3927 37 -53.8456 38 -54.1066 39 -55.5323 40 -54.0999
41 -54.2673 42 -55.2158 43 -54.2278 44 -54.0847 45 -57.2670
46 -55.2933 47 -55.3731 48 -57.2584 49 -55.2405 50 -55.4472
51 -55.2136 52 -55.1600 53 -56.9036 54 -57.4606 55 -55.3345
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101 -54.3844 102 -55.8150 103 -54.2659 104 -54.4767 105 -55.4133
106 -53.7399 107 -53.8046 108 -53.6033 109 -53.9333 110 -54.0008
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116 -70.5313 117 -70.5492 118 -70.6539 119 -71.1443 120 -70.7555
121 -77.2305 122 -75.7991 123 -75.7708 124 -75.8946 125 -75.9542
126 -76.8193 127 -76.0499 128 -76.1448 129 -76.1036 130 -76.1127
131 -77.2657 132 -76.0485 133 -75.8946 134 -75.4869 135 -75.7237
136 -77.1661 137 -75.8073 138 -75.9804 139 -75.9710 140 -75.8396
141 -77.0764 142 -76.6623 143 -76.4038 144 -76.0283 145 -75.9374
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151 -37.7215 152 -37.4447 153 -37.4684 154 -37.7179 155 -37.6114
156 -38.3715 157 -38.1734 158 -37.2392 159 -37.3718 160 -36.9268
161 -37.2480 162 -37.2898 163 -37.3799 164 -37.5348 165 -37.3944
166 -38.2431 167 -38.0809 168 -37.2028 169 -37.6804 170 -37.3723
171 -37.3997 172 -37.5716 173 -37.6852 174 -37.9961 175 -37.8253
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181 -37.1620 182 -37.8401 183 -38.0645 184 -38.1530 185 -37.7096
186 -38.2943 187 -38.3316 188 -37.6619 189 -37.6933 190 -37.5524
191 -37.7721 192 -36.8313 193 -36.9969 194 -37.2875 195 -37.5350
196 -39.8053 197 -36.7719
E-fermi : -0.3414 XC(G=0): -7.3937 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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-0.003 -0.005 -0.004 0.002 -4.287 0.005 -0.004 8.393
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0.007 0.009 -0.008 8.396 -0.004 0.013 -18.572 0.011
0.011 0.015 0.005 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.131 -4.360 -0.452 -0.028 -0.318 -0.105 -0.003 -0.071
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3855.37948 -55.58952 -2952.99654 -191.78646 2253.88733 1114.29445
Hartree 5951.42190 9565.42731 6520.85545 -323.97433 1150.77302 204.19534
E(xc) -2772.85515 -2775.02172 -2772.39155 1.05403 5.77896 4.88092
Local -10733.86031-18245.15377-12261.92409 544.01483 -3333.36719 -1238.82323
n-local -1260.17930 -1258.96905 -1258.51509 -8.13082 -0.11236 -5.07565
augment 137.01866 139.32430 140.79548 -0.40678 2.29397 0.22270
Kinetic 11610.27452 11711.76148 11662.48017 -19.67515 -80.41557 -75.74115
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7416126 -13.4034214 -16.8786213 1.0953183 -1.1618483 3.9533870
in kB -12.3458266 -8.8293532 -11.1186021 0.7215286 -0.7653545 2.6042493
external PRESSURE = -10.7645940 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.860E+01 0.581E+01 0.608E+02 -.822E-12 0.136E-11 0.565E-12 -.858E+01 -.580E+01 -.608E+02 -.321E-01 -.384E-01 0.796E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58447 5.95085 11.87823 0.000360 0.016237 -0.008677
0.28540 6.64267 12.47281 -0.003155 0.025488 -0.010094
0.37998 7.91502 11.88987 0.001171 -0.017671 0.013107
12.77212 8.03240 10.85813 -0.013635 -0.001060 -0.014211
1.30902 8.85438 12.32213 -0.002557 -0.003194 0.001372
2.12264 8.43633 13.36837 0.003428 -0.011809 0.007954
2.04269 7.15445 0.46082 -0.013746 -0.004363 -0.014635
1.12628 6.20691 0.02029 0.012047 0.000695 0.009603
2.89547 7.12122 1.67510 0.013363 -0.033177 0.052545
3.02311 9.26241 0.73631 0.021656 0.065563 0.003047
3.65645 9.01333 3.10566 0.006689 0.021077 0.045218
4.59242 10.03506 3.25311 0.001946 -0.003691 -0.012531
4.67350 10.74406 4.45249 -0.029277 -0.022554 0.011514
3.81358 10.40928 5.49749 0.008566 -0.010280 -0.036543
2.87998 9.37391 5.35788 0.020793 0.012214 -0.028298
2.80195 8.67727 4.16555 -0.004887 0.000520 0.005003
4.46211 12.20164 7.02199 0.012551 0.019759 -0.001736
5.85096 12.30023 7.04826 0.012919 -0.008831 -0.007417
6.43827 0.02435 7.62013 -0.021166 -0.001311 0.005938
5.63146 1.03315 8.14823 -0.000815 -0.007481 0.002051
4.23832 0.94187 8.07895 -0.007282 -0.019915 -0.005297
3.65854 13.22420 7.51312 0.001128 0.007447 0.003684
7.17709 2.04818 9.85537 0.013856 -0.004791 0.013886
7.29777 3.41766 10.42641 -0.002298 -0.006288 -0.005187
6.34538 4.23460 9.80963 -0.006153 0.027533 0.003397
5.66675 3.44193 8.76338 -0.006303 0.002094 -0.005757
6.13828 5.56444 10.16409 0.008718 -0.023809 -0.005700
7.00546 6.04338 11.13688 0.010216 0.021244 0.017999
7.98058 5.23501 11.72670 0.004116 -0.014315 0.006421
8.15069 3.89071 11.41685 -0.006873 0.005869 0.004265
8.83292 6.08586 12.58311 -0.039998 0.026185 -0.029426
7.19812 7.43574 11.62504 0.026422 -0.046022 -0.000057
9.26822 8.53854 12.56007 -0.003467 -0.015559 0.002981
10.27132 8.47851 0.06265 0.003631 0.017908 0.001056
11.26981 9.44279 0.08389 -0.006837 -0.008762 -0.001374
11.24694 10.48953 12.63732 0.015921 0.031958 -0.009509
10.21459 10.59286 11.70495 0.009947 -0.012976 0.010375
9.22657 9.61460 11.65932 0.013164 0.010645 0.010754
12.60525 11.92280 0.41962 0.001361 0.004535 0.003728
0.47294 12.05097 0.79937 0.012716 -0.000481 -0.004860
0.78837 12.44307 2.10636 0.012450 -0.007840 -0.006974
13.22634 12.73876 2.99653 -0.007585 0.010144 0.011464
11.89329 12.71712 2.56338 -0.001622 -0.002302 0.005466
11.57787 12.29498 1.28873 -0.007955 0.001260 -0.003755
12.56418 12.25697 5.28731 0.002981 0.003143 0.000079
12.61663 12.97015 6.56811 0.013704 0.007996 -0.017355
0.20643 0.47980 6.50751 -0.009864 -0.003270 0.026135
0.69301 0.53227 5.08509 -0.006414 -0.012692 -0.007116
0.62875 1.16268 7.64525 0.019627 0.007580 -0.010137
13.32702 0.96073 8.79242 -0.004328 0.003068 -0.014238
12.15692 0.20715 8.76073 -0.013155 0.002243 0.015750
11.78843 12.83303 7.66977 0.001298 0.004550 0.000493
11.45511 0.31758 10.05076 -0.015737 -0.009255 0.003288
0.05321 1.48552 10.20803 -0.003270 0.011980 0.005237
11.92422 1.46447 12.21798 -0.002913 -0.010563 -0.018184
10.57500 1.47260 12.61847 0.006960 0.001239 -0.000434
10.21289 1.91369 0.41901 0.011271 0.006040 0.008469
11.18624 2.38066 1.30392 0.004911 -0.004884 -0.003907
12.53097 2.34788 0.92860 -0.008498 -0.002316 -0.005406
12.90095 1.88061 13.14168 0.001888 0.005493 0.012420
9.79077 3.36857 3.06123 -0.022517 0.013139 0.011731
8.84037 4.00478 2.25521 0.007964 -0.003043 -0.009162
7.76859 4.68109 2.84315 0.013984 -0.013725 -0.007481
7.63658 4.72442 4.22866 -0.017322 0.011315 0.007684
8.58336 4.07446 5.03267 0.013300 -0.013392 -0.003839
9.64966 3.39514 4.45710 0.012996 -0.007047 -0.013738
5.39681 5.34225 5.38809 0.018615 0.017798 -0.000628
5.12171 6.48002 6.33880 -0.000489 -0.006465 -0.011691
6.23129 7.33340 6.33446 0.022438 0.002477 -0.017223
7.17364 6.85095 5.30397 -0.007223 -0.015326 -0.007527
6.38291 8.40629 7.20879 -0.009757 -0.010258 -0.004731
5.31582 8.60650 8.07106 -0.011988 0.011351 0.018574
4.16082 7.82320 8.02716 -0.012029 -0.013058 -0.004330
4.03048 6.72794 7.17070 -0.006474 0.005172 0.012829
3.16348 8.43783 8.94708 -0.017339 0.001629 0.009651
5.12053 9.69926 9.05218 0.020236 0.031889 0.015538
3.05999 10.72212 10.02678 -0.018505 -0.006542 -0.008276
1.69755 10.87703 9.74761 0.021630 0.007358 0.007418
1.02833 12.04495 10.09994 0.006774 0.006939 0.003782
1.73368 13.12046 10.64634 0.002743 0.021278 0.014219
3.06187 12.92417 11.03879 -0.023684 -0.018395 -0.011160
3.71850 11.72700 10.75579 -0.005681 -0.005732 -0.005374
1.50173 3.63564 10.05101 0.003456 -0.001173 0.015766
0.10189 3.05937 10.21444 0.019148 -0.000560 -0.037477
12.57394 3.57905 9.22800 -0.004621 0.003845 -0.001718
12.96935 4.27646 8.13814 -0.021076 -0.003287 -0.005719
0.90572 4.49873 7.85247 0.012475 -0.003899 0.002796
1.86483 4.16483 8.74569 0.023326 -0.004756 -0.000603
11.07588 5.82788 7.92373 0.023483 0.005205 -0.055615
10.86761 6.95054 7.00659 -0.015187 0.018057 0.023857
11.51087 6.66435 5.79373 -0.006727 0.007686 -0.005893
12.29797 5.42011 5.98185 -0.010354 0.008523 0.004509
11.38549 7.49092 4.67978 -0.007847 0.011542 0.017319
10.62919 8.63813 4.89807 -0.001451 -0.004403 0.002801
10.10909 8.96988 6.15117 -0.008445 0.008315 0.006015
10.18629 8.13337 7.25168 0.014798 -0.009084 -0.028016
9.33354 10.21887 6.03059 0.034678 -0.043769 -0.043659
10.09745 9.62507 3.92278 0.005382 0.002639 -0.053480
8.61164 11.65089 4.15015 -0.001196 -0.028958 -0.021137
7.81494 11.53496 3.00658 0.016953 0.006178 0.021250
7.01963 12.60428 2.59545 -0.011584 -0.011852 -0.022767
7.02362 0.38851 3.34095 -0.002934 0.015305 -0.000693
7.86249 0.51586 4.45361 0.000294 0.008345 0.009649
8.65842 12.86057 4.85355 -0.004778 0.016562 0.001388
5.57523 1.74150 1.94027 0.005724 -0.006491 0.014484
4.38547 2.46775 2.04335 0.009852 -0.005511 -0.006928
3.74049 2.86865 0.87632 -0.010908 0.004416 0.001007
4.26228 2.54001 13.09223 -0.002119 0.002764 0.015290
5.44918 1.81274 13.01404 0.018971 -0.016671 -0.007807
6.12584 1.42060 0.69774 -0.009373 0.004545 -0.012970
12.04932 6.84324 10.95920 -0.003033 0.001058 -0.002231
3.40232 8.43738 1.83154 -0.027870 -0.025205 -0.052698
6.19649 2.14159 8.83352 -0.001794 -0.004153 -0.002279
8.39882 7.42392 12.37933 0.013071 0.008517 -0.001459
13.40293 12.95005 4.39565 -0.002218 -0.004755 -0.006322
12.28316 1.04918 10.90153 -0.013174 0.001162 0.018242
6.70669 5.59955 4.88018 0.014235 0.015564 -0.001315
3.76526 9.60137 9.49097 0.010321 -0.004924 -0.004933
12.04427 4.99259 7.32902 0.001533 -0.009181 0.027233
9.30841 10.53402 4.66868 -0.007886 0.011341 0.000153
3.77562 11.03210 6.71896 -0.007958 0.004385 0.035512
12.15262 4.83273 12.12627 -0.012651 -0.035923 0.014352
12.53707 8.93403 10.06585 0.000196 0.004805 -0.000366
3.09178 6.19130 2.44316 -0.009574 0.022001 -0.018731
3.33625 10.43454 0.59419 -0.014789 -0.051538 0.007510
12.28064 11.43112 12.63240 -0.015044 -0.020842 -0.008685
7.74421 1.02842 10.20741 -0.009278 0.009269 -0.001832
4.81614 3.82006 7.96892 0.003635 0.002340 0.004826
9.74982 5.72392 13.30157 0.042393 -0.016119 0.028924
6.48746 8.40651 11.41545 -0.024319 0.038669 -0.013323
10.94045 2.75700 2.61621 0.003644 -0.004997 -0.000414
11.95108 11.22611 5.04433 -0.000862 0.000781 -0.004530
1.52734 1.26431 4.58568 0.016571 0.012808 -0.003942
10.33767 13.27012 10.29155 0.029461 0.012052 -0.006361
2.26789 3.71901 11.01785 -0.011010 -0.001022 -0.024147
1.23412 1.00571 10.85147 0.006214 -0.013467 0.000291
4.69932 4.39296 5.09832 -0.017821 -0.016187 -0.001646
8.16905 7.41204 4.86687 -0.001999 -0.002219 -0.000790
2.02687 8.03356 9.16432 0.003790 -0.004707 -0.009027
5.93238 10.54104 9.39131 -0.031259 -0.028708 -0.015142
6.19670 1.46021 3.14448 -0.002416 0.008499 -0.000648
10.52564 5.62478 9.00390 -0.023386 -0.011826 0.042220
13.04734 4.85533 5.20500 0.014029 -0.008870 -0.020085
8.77998 10.83486 6.93714 -0.029532 0.031198 0.043188
10.24025 9.64859 2.71448 -0.005911 -0.004077 0.053042
1.35399 9.86140 11.91394 -0.000273 -0.002664 -0.002281
1.02597 5.22299 0.47859 -0.001221 -0.005086 0.006893
5.23357 10.30450 2.41601 -0.009171 -0.003301 0.013259
5.38352 11.56191 4.55323 0.016182 0.013952 0.000918
2.19706 9.15679 6.17958 0.000771 0.004516 0.003963
2.05844 7.88965 4.04350 0.002289 0.008238 0.004785
6.49135 11.49299 6.69879 -0.010727 0.014140 0.003408
7.52223 0.07986 7.70459 0.002153 -0.007086 0.003548
3.61864 1.72689 8.50577 -0.000816 -0.001233 0.010009
2.58055 13.08174 7.51123 0.020623 0.006381 -0.000205
5.38088 6.18508 9.68899 -0.005051 0.005362 -0.009994
8.92340 3.27941 11.88243 0.008075 0.000517 0.008551
10.28529 7.67705 0.79262 -0.003997 -0.006187 0.003129
12.04389 9.40046 0.84896 -0.009778 -0.003575 -0.006773
10.17651 11.43595 11.01832 0.008003 0.001230 -0.003549
8.42546 9.70080 10.92622 0.004966 0.005356 -0.008037
1.27222 11.79388 0.10435 -0.000462 0.000787 0.001798
1.82963 12.47519 2.42860 0.001100 -0.002846 -0.002676
11.09376 13.00749 3.24465 0.006946 -0.001470 -0.002683
10.53900 12.22724 0.96854 0.011052 0.001893 0.002701
1.49834 1.81790 7.61766 -0.010072 -0.009886 0.000399
10.92006 12.17274 7.69809 -0.005325 -0.005208 -0.001491
9.80708 1.09962 11.94342 0.003357 -0.004264 -0.006610
9.16648 1.86950 0.71910 -0.001781 -0.000639 -0.004775
13.29051 2.66275 1.64607 -0.000913 0.001392 -0.002765
0.48767 1.84061 12.88544 0.002357 0.000779 0.000855
8.97390 4.04039 1.17701 -0.005744 0.000205 0.020703
7.04974 5.21039 2.21672 -0.012667 0.006205 -0.007744
8.49027 4.12432 6.12002 -0.003266 0.003728 -0.002089
10.40137 2.89547 5.07058 -0.007753 0.008998 -0.000141
7.25730 9.05608 7.22177 0.008740 0.003545 -0.007016
3.13425 6.11251 7.14941 -0.007014 -0.003755 -0.000610
1.12469 10.07701 9.28697 -0.007038 -0.008363 -0.008738
13.43020 12.07139 9.93647 0.003673 -0.001083 -0.000425
3.58816 0.32205 11.55701 0.007431 0.013093 0.008040
4.75699 11.60269 11.04998 -0.001015 0.007056 0.007452
13.24660 3.35785 11.22513 -0.006029 0.002498 0.018727
11.51778 3.41527 9.43700 0.003896 -0.003386 0.001840
1.17495 4.96582 6.90513 0.000683 0.002490 -0.011555
2.91747 4.37933 8.56274 -0.015138 -0.005835 -0.006243
11.81845 7.24300 3.71069 0.001687 -0.006425 -0.016324
9.73860 8.37876 8.21458 -0.007173 -0.001596 0.012282
7.79512 10.59548 2.45540 -0.006456 -0.006232 -0.005603
6.36397 12.48756 1.73314 0.011280 0.005972 0.017890
7.84766 1.45217 5.00736 -0.004671 0.001321 -0.005647
9.29103 12.95448 5.73441 -0.012498 0.007219 -0.009285
3.99940 2.72220 3.03117 0.000728 0.002194 0.008744
2.82025 3.45033 0.95145 0.006098 -0.001298 0.003529
5.86634 1.52961 12.04705 -0.007170 0.000782 0.013426
7.06438 0.87407 0.62148 0.009563 -0.009560 0.000323
11.26767 6.59048 10.34504 0.020625 0.004850 0.015716
3.73993 2.85639 12.19171 -0.003965 -0.000570 0.001985
-----------------------------------------------------------------------------------
total drift: -0.012484 -0.032029 0.029657
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4238911132 eV
energy without entropy= -1428.4719345751 energy(sigma->0) = -1428.43990560
d Force =-0.1324632E-03[-0.362E-03, 0.967E-04] d Energy =-0.1049923E-03-0.275E-04
d Force = 0.1803956E+00[ 0.181E+00, 0.180E+00] d Ewald = 0.1803968E+00-0.124E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.3758905E-04 (-0.1060447E-01)
number of electron 692.0000013 magnetization
augmentation part 29.5159814 magnetization
free energy = -0.142842385438E+04 energy without entropy= -0.142847184974E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 980
total energy-change (2. order) :-0.1691108E-03 (-0.2191403E-03)
number of electron 692.0000013 magnetization
augmentation part 29.5162231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9393
0.9393
free energy = -0.142842402349E+04 energy without entropy= -0.142847201468E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) : 0.1571977E-04 (-0.5715145E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5160965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4857
0.9689 2.0026
free energy = -0.142842400777E+04 energy without entropy= -0.142847198619E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 740
total energy-change (2. order) : 0.1904809E-05 (-0.2987030E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5160965 magnetization
free energy = -0.142842400586E+04 energy without entropy= -0.142847201738E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1048 2 -55.1919 3 -55.2106 4 -57.1259 5 -55.0495
6 -55.2579 7 -55.2733 8 -55.1589 9 -57.1937 10 -57.2172
11 -55.3120 12 -54.3932 13 -54.2750 14 -55.8288 15 -54.3331
16 -54.4463 17 -55.6418 18 -54.2222 19 -54.3180 20 -55.3592
21 -54.3741 22 -54.2105 23 -57.3760 24 -55.4881 25 -55.4852
26 -57.4229 27 -55.3890 28 -55.4955 29 -55.4599 30 -55.3076
31 -57.3544 32 -57.4048 33 -55.2740 34 -54.0773 35 -54.0320
36 -55.3920 37 -53.8450 38 -54.1062 39 -55.5322 40 -54.1005
41 -54.2683 42 -55.2158 43 -54.2273 44 -54.0840 45 -57.2669
46 -55.2931 47 -55.3731 48 -57.2592 49 -55.2407 50 -55.4474
51 -55.2134 52 -55.1597 53 -56.9034 54 -57.4606 55 -55.3340
56 -54.1632 57 -54.2526 58 -55.6578 59 -54.1376 60 -54.2323
61 -55.9373 62 -54.3396 63 -54.5171 64 -55.3614 65 -54.6278
66 -54.4711 67 -57.1757 68 -55.3486 69 -55.3510 70 -57.2397
71 -55.1933 72 -55.2957 73 -55.3405 74 -55.2723 75 -57.2830
76 -57.1304 77 -55.2667 78 -54.1321 79 -54.1877 80 -55.7126
81 -54.0967 82 -54.1490 83 -56.4159 84 -54.9862 85 -54.9773
86 -55.9996 87 -55.1480 88 -54.5891 89 -57.8295 90 -55.5566
91 -55.5659 92 -57.6792 93 -55.3736 94 -55.4000 95 -55.3794
96 -55.3597 97 -57.3068 98 -57.2500 99 -55.4004 100 -54.4972
101 -54.3848 102 -55.8159 103 -54.2667 104 -54.4775 105 -55.4139
106 -53.7408 107 -53.8054 108 -53.6043 109 -53.9336 110 -54.0010
111 -70.2288 112 -70.5694 113 -70.8617 114 -70.8184 115 -70.6475
116 -70.5308 117 -70.5510 118 -70.6534 119 -71.1456 120 -70.7561
121 -77.2289 122 -75.8000 123 -75.7698 124 -75.8975 125 -75.9544
126 -76.8203 127 -76.0504 128 -76.1440 129 -76.1016 130 -76.1118
131 -77.2646 132 -76.0470 133 -75.8961 134 -75.4869 135 -75.7238
136 -77.1660 137 -75.8076 138 -75.9796 139 -75.9728 140 -75.8393
141 -77.0781 142 -76.6604 143 -76.4030 144 -76.0264 145 -75.9394
146 -37.9119 147 -38.0686 148 -37.5753 149 -37.5938 150 -37.7165
151 -37.7220 152 -37.4450 153 -37.4678 154 -37.7186 155 -37.6120
156 -38.3706 157 -38.1728 158 -37.2385 159 -37.3708 160 -36.9243
161 -37.2460 162 -37.2902 163 -37.3792 164 -37.5350 165 -37.3952
166 -38.2451 167 -38.0794 168 -37.2022 169 -37.6803 170 -37.3717
171 -37.3988 172 -37.5734 173 -37.6840 174 -37.9953 175 -37.8261
176 -38.1417 177 -38.2282 178 -37.2356 179 -37.6407 180 -37.3363
181 -37.1619 182 -37.8367 183 -38.0652 184 -38.1519 185 -37.7101
186 -38.2933 187 -38.3292 188 -37.6612 189 -37.6949 190 -37.5518
191 -37.7710 192 -36.8296 193 -36.9967 194 -37.2886 195 -37.5341
196 -39.8051 197 -36.7708
E-fermi : -0.3412 XC(G=0): -7.3938 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9543 2.00000
2 -22.6579 2.00000
3 -22.6326 2.00000
4 -22.5895 2.00000
5 -22.5818 2.00000
6 -22.5353 2.00000
7 -22.5058 2.00000
8 -22.4925 2.00000
9 -22.4260 2.00000
10 -22.3987 2.00000
11 -22.3564 2.00000
12 -22.3488 2.00000
13 -22.3099 2.00000
14 -22.2403 2.00000
15 -22.1833 2.00000
16 -22.0545 2.00000
17 -22.0460 2.00000
18 -21.9337 2.00000
19 -21.8848 2.00000
20 -21.8438 2.00000
21 -21.8353 2.00000
22 -21.8162 2.00000
23 -21.7537 2.00000
24 -21.6977 2.00000
25 -21.4578 2.00000
26 -20.2441 2.00000
27 -19.9095 2.00000
28 -19.8449 2.00000
29 -19.8355 2.00000
30 -19.7328 2.00000
31 -19.6950 2.00000
32 -19.6855 2.00000
33 -19.6594 2.00000
34 -19.6173 2.00000
35 -19.3370 2.00000
36 -18.1245 2.00000
37 -18.0583 2.00000
38 -17.9311 2.00000
39 -17.8971 2.00000
40 -17.7057 2.00000
41 -17.2436 2.00000
42 -17.0888 2.00000
43 -17.0714 2.00000
44 -16.9303 2.00000
45 -16.8572 2.00000
46 -16.8004 2.00000
47 -16.7251 2.00000
48 -16.6454 2.00000
49 -16.5473 2.00000
50 -16.3538 2.00000
51 -15.9779 2.00000
52 -15.9087 2.00000
53 -15.8179 2.00000
54 -15.7083 2.00000
55 -15.5774 2.00000
56 -15.3208 2.00000
57 -15.2354 2.00000
58 -15.2084 2.00000
59 -15.0359 2.00000
60 -14.9630 2.00000
61 -14.9474 2.00000
62 -14.7376 2.00000
63 -14.7049 2.00000
64 -14.6769 2.00000
65 -14.3791 2.00000
66 -14.2890 2.00000
67 -14.2482 2.00000
68 -14.1783 2.00000
69 -14.1509 2.00000
70 -14.1301 2.00000
71 -14.0402 2.00000
72 -13.9864 2.00000
73 -13.9412 2.00000
74 -13.9323 2.00000
75 -13.8822 2.00000
76 -13.8224 2.00000
77 -13.6644 2.00000
78 -13.5925 2.00000
79 -13.4449 2.00000
80 -13.3343 2.00000
81 -12.9979 2.00000
82 -12.8739 2.00000
83 -12.8466 2.00000
84 -12.7413 2.00000
85 -12.6135 2.00000
86 -12.5232 2.00000
87 -12.5113 2.00000
88 -12.4567 2.00000
89 -12.4005 2.00000
90 -12.2410 2.00000
91 -12.1302 2.00000
92 -11.9607 2.00000
93 -11.9228 2.00000
94 -11.6938 2.00000
95 -11.6671 2.00000
96 -11.5725 2.00000
97 -11.4190 2.00000
98 -11.4052 2.00000
99 -11.2738 2.00000
100 -11.1646 2.00000
101 -11.1278 2.00000
102 -11.0244 2.00000
103 -10.9969 2.00000
104 -10.9542 2.00000
105 -10.9313 2.00000
106 -10.8529 2.00000
107 -10.7913 2.00000
108 -10.6435 2.00000
109 -10.6084 2.00000
110 -10.5233 2.00000
111 -10.5003 2.00000
112 -10.4812 2.00000
113 -10.3731 2.00000
114 -10.3314 2.00000
115 -10.2880 2.00000
116 -10.2286 2.00000
117 -10.2200 2.00000
118 -10.1578 2.00000
119 -10.1342 2.00000
120 -10.0567 2.00000
121 -10.0075 2.00000
122 -9.9605 2.00000
123 -9.8737 2.00000
124 -9.7515 2.00000
125 -9.6655 2.00000
126 -9.5252 2.00000
127 -9.4226 2.00000
128 -9.3708 2.00000
129 -9.2784 2.00000
130 -9.1696 2.00000
131 -9.1315 2.00000
132 -9.0707 2.00000
133 -9.0532 2.00000
134 -8.9972 2.00000
135 -8.9033 2.00000
136 -8.8123 2.00000
137 -8.7705 2.00000
138 -8.7537 2.00000
139 -8.7377 2.00000
140 -8.6609 2.00000
141 -8.6517 2.00000
142 -8.4218 2.00000
143 -8.3567 2.00000
144 -8.3055 2.00000
145 -8.2354 2.00000
146 -8.0977 2.00000
147 -8.0614 2.00000
148 -8.0342 2.00000
149 -7.9733 2.00000
150 -7.8641 2.00000
151 -7.8190 2.00000
152 -7.8025 2.00000
153 -7.7524 2.00000
154 -7.7407 2.00000
155 -7.6715 2.00000
156 -7.6258 2.00000
157 -7.5820 2.00000
158 -7.5261 2.00000
159 -7.4853 2.00000
160 -7.3798 2.00000
161 -7.3457 2.00000
162 -7.3009 2.00000
163 -7.2557 2.00000
164 -7.1700 2.00000
165 -7.1482 2.00000
166 -7.1119 2.00000
167 -7.0950 2.00000
168 -7.0769 2.00000
169 -7.0720 2.00000
170 -7.0594 2.00000
171 -7.0041 2.00000
172 -6.9836 2.00000
173 -6.9695 2.00000
174 -6.9598 2.00000
175 -6.9193 2.00000
176 -6.8875 2.00000
177 -6.8660 2.00000
178 -6.8441 2.00000
179 -6.8083 2.00000
180 -6.7766 2.00000
181 -6.7659 2.00000
182 -6.7482 2.00000
183 -6.6991 2.00000
184 -6.6918 2.00000
185 -6.6423 2.00000
186 -6.6365 2.00000
187 -6.6123 2.00000
188 -6.5908 2.00000
189 -6.5389 2.00000
190 -6.5264 2.00000
191 -6.4728 2.00000
192 -6.4311 2.00000
193 -6.4118 2.00000
194 -6.3904 2.00000
195 -6.3508 2.00000
196 -6.3327 2.00000
197 -6.3284 2.00000
198 -6.3116 2.00000
199 -6.2899 2.00000
200 -6.2445 2.00000
201 -6.2257 2.00000
202 -6.1824 2.00000
203 -6.1475 2.00000
204 -6.1329 2.00000
205 -6.1016 2.00000
206 -6.0741 2.00000
207 -6.0621 2.00000
208 -6.0538 2.00000
209 -6.0044 2.00000
210 -5.9819 2.00000
211 -5.9605 2.00000
212 -5.9482 2.00000
213 -5.9036 2.00000
214 -5.8955 2.00000
215 -5.8681 2.00000
216 -5.8609 2.00000
217 -5.8440 2.00000
218 -5.8181 2.00000
219 -5.8073 2.00000
220 -5.7769 2.00000
221 -5.7526 2.00000
222 -5.7242 2.00000
223 -5.7065 2.00000
224 -5.6619 2.00000
225 -5.6419 2.00000
226 -5.6326 2.00000
227 -5.5908 2.00000
228 -5.5710 2.00000
229 -5.5265 2.00000
230 -5.5027 2.00000
231 -5.4861 2.00000
232 -5.4703 2.00000
233 -5.4647 2.00000
234 -5.4148 2.00000
235 -5.4065 2.00000
236 -5.3517 2.00000
237 -5.3266 2.00000
238 -5.3075 2.00000
239 -5.2797 2.00000
240 -5.2567 2.00000
241 -5.2338 2.00000
242 -5.2074 2.00000
243 -5.1868 2.00000
244 -5.1563 2.00000
245 -5.1315 2.00000
246 -5.1249 2.00000
247 -5.0710 2.00000
248 -5.0542 2.00000
249 -5.0441 2.00000
250 -5.0289 2.00000
251 -5.0092 2.00000
252 -4.9601 2.00000
253 -4.9284 2.00000
254 -4.9178 2.00000
255 -4.8862 2.00000
256 -4.8649 2.00000
257 -4.8015 2.00000
258 -4.7892 2.00000
259 -4.7718 2.00000
260 -4.7360 2.00000
261 -4.7219 2.00000
262 -4.6817 2.00000
263 -4.6470 2.00000
264 -4.5975 2.00000
265 -4.5800 2.00000
266 -4.5144 2.00000
267 -4.4408 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011
0.011 0.015 0.005 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.128 -4.359 -0.451 -0.028 -0.318 -0.105 -0.003 -0.071
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3854.75218 -53.84790 -2955.22305 -191.82328 2253.14446 1113.51073
Hartree 5951.77414 9566.30603 6519.73708 -323.94608 1150.36565 203.74900
E(xc) -2772.84073 -2775.00496 -2772.38476 1.05345 5.77762 4.87942
Local -10734.83041-18247.66538-12258.75944 544.03772 -3332.28237 -1237.64024
n-local -1260.15934 -1258.94941 -1258.48561 -8.13543 -0.10968 -5.08063
augment 137.01614 139.32203 140.79438 -0.40721 2.29515 0.22471
Kinetic 11610.17739 11711.56627 11662.54297 -19.65692 -80.38134 -75.66364
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7974654 -13.4557719 -16.9608896 1.1222368 -1.1905096 3.9793464
in kB -12.3826190 -8.8638385 -11.1727953 0.7392609 -0.7842348 2.6213497
external PRESSURE = -10.8064176 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.279E+02 -.337E+02 -.466E+02 0.312E+02 0.342E+02 0.513E+02 -.334E+01 -.491E+00 -.476E+01 0.444E-03 0.137E-03 0.237E-03
0.379E+02 -.156E+02 -.442E+02 -.400E+02 0.170E+02 0.495E+02 0.208E+01 -.140E+01 -.534E+01 -.502E-03 0.180E-03 0.318E-03
0.437E+02 -.287E+02 -.178E+02 -.486E+02 0.318E+02 0.182E+02 0.483E+01 -.309E+01 -.420E+00 -.503E-03 0.145E-03 -.410E-04
-.144E+02 0.263E+02 0.246E+02 0.166E+02 -.278E+02 -.297E+02 -.221E+01 0.154E+01 0.506E+01 0.116E-03 -.198E-03 -.191E-03
-.400E+02 0.359E+02 0.206E+02 0.450E+02 -.388E+02 -.211E+02 -.496E+01 0.291E+01 0.466E+00 0.365E-03 -.241E-03 -.485E-03
0.565E+02 0.230E+01 0.320E+02 -.620E+02 -.413E+01 -.363E+02 0.555E+01 0.184E+01 0.433E+01 -.782E-04 0.140E-03 -.118E-03
0.901E+01 -.174E+02 0.176E+02 -.119E+02 0.192E+02 -.224E+02 0.292E+01 -.178E+01 0.486E+01 -.355E-03 0.913E-04 -.511E-03
-----------------------------------------------------------------------------------------------
0.854E+01 0.577E+01 0.607E+02 0.181E-12 -.391E-13 -.572E-12 -.858E+01 -.583E+01 -.607E+02 0.236E-01 0.253E-01 -.478E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58478 5.95116 11.87805 -0.005738 0.006004 -0.008071
0.28570 6.64310 12.47256 -0.000979 0.016689 -0.003096
0.38023 7.91537 11.88990 -0.003413 -0.011457 0.005836
12.77223 8.03278 10.85797 -0.010953 -0.001672 -0.010614
1.30912 8.85489 12.32225 -0.001229 -0.005636 0.002533
2.12286 8.43678 13.36844 -0.002653 -0.010564 -0.000086
2.04296 7.15476 0.46058 -0.008792 -0.002091 -0.007767
1.12678 6.20724 0.02007 0.002566 -0.002144 0.003536
2.89566 7.12137 1.67518 0.006823 -0.017003 0.030908
3.02308 9.26313 0.73633 0.014178 0.033334 0.005770
3.65670 9.01362 3.10577 0.002662 0.011967 0.028298
4.59257 10.03539 3.25302 -0.000908 -0.006035 -0.009072
4.67344 10.74407 4.45267 -0.015660 -0.014913 -0.001044
3.81377 10.40891 5.49729 0.006205 -0.001247 -0.018442
2.88037 9.37369 5.35771 0.009950 0.006397 -0.020900
2.80209 8.67717 4.16551 -0.002535 -0.000160 -0.001591
4.46205 12.20152 7.02178 0.012991 0.015875 -0.001783
5.85100 12.30011 7.04792 0.005004 -0.010220 -0.006358
6.43818 0.02425 7.61972 -0.017935 -0.001634 0.006954
5.63137 1.03300 8.14778 -0.005254 -0.003813 0.003706
4.23813 0.94185 8.07848 -0.002370 -0.021253 -0.004079
3.65844 13.22420 7.51270 0.002940 0.002467 0.002702
7.17734 2.04806 9.85458 0.008837 -0.001756 0.012843
7.29787 3.41735 10.42580 -0.000785 0.000276 0.000669
6.34526 4.23456 9.80958 -0.006620 0.011155 -0.003799
5.66642 3.44180 8.76323 -0.001186 0.003742 -0.000327
6.13800 5.56405 10.16418 0.012117 -0.007635 0.003490
7.00531 6.04314 11.13718 0.004206 0.009605 0.006432
7.98053 5.23451 11.72648 0.006310 -0.002204 0.010978
8.15088 3.89039 11.41629 -0.008155 0.000940 0.001445
8.83290 6.08569 12.58278 -0.021907 0.011948 -0.014699
7.19800 7.43528 11.62515 0.013658 -0.024348 -0.002865
9.26793 8.53813 12.56021 -0.000983 -0.007536 0.002753
10.27115 8.47811 0.06268 0.002931 0.015266 0.002207
11.26952 9.44240 0.08379 -0.001593 -0.002199 -0.001776
11.24661 10.48951 12.63736 0.008626 0.019912 -0.006400
10.21397 10.59272 11.70534 0.010738 -0.005790 0.002151
9.22598 9.61446 11.65973 0.010210 0.009333 0.006443
12.60448 11.92279 0.41971 0.001962 0.004124 0.001662
0.47216 12.05094 0.79947 0.012998 0.000254 -0.006130
0.78766 12.44299 2.10639 0.011940 -0.005736 -0.003856
13.22561 12.73880 2.99664 -0.004151 0.008363 0.005589
11.89252 12.71699 2.56359 0.000713 -0.002363 0.003500
11.57707 12.29485 1.28890 -0.002820 0.001521 -0.004298
12.56390 12.25685 5.28733 0.001905 0.001477 0.002829
12.61649 12.97002 6.56809 0.006083 0.006307 -0.007142
0.20597 0.47985 6.50763 -0.002260 -0.001957 0.015711
0.69244 0.53241 5.08498 -0.002957 -0.009463 -0.004875
0.62849 1.16294 7.64512 0.010067 0.000696 -0.005493
13.32675 0.96080 8.79232 -0.002642 0.002001 -0.008620
12.15671 0.20699 8.76094 -0.009513 0.003601 0.010169
11.78834 12.83282 7.66999 0.000448 0.001764 -0.003957
11.45489 0.31736 10.05095 -0.005848 -0.004601 0.000014
0.05305 1.48546 10.20813 -0.005064 0.015601 -0.000282
11.92408 1.46438 12.21784 -0.002087 -0.006161 -0.007997
10.57483 1.47266 12.61843 0.007486 0.000790 -0.000519
10.21273 1.91392 0.41898 0.010172 0.003701 0.004967
11.18616 2.38074 1.30383 0.003771 -0.003920 -0.001449
12.53084 2.34792 0.92852 -0.004239 -0.002372 -0.004698
12.90089 1.88062 13.14170 0.000667 0.002861 0.006013
9.79083 3.36864 3.06125 -0.015298 0.007827 0.008483
8.84054 4.00489 2.25527 0.005301 -0.002527 -0.002866
7.76883 4.68111 2.84333 0.007189 -0.009531 -0.005847
7.63675 4.72442 4.22892 -0.010076 0.004832 0.005364
8.58361 4.07413 5.03279 0.008482 -0.009800 -0.003760
9.64985 3.39485 4.45701 0.008623 -0.003082 -0.008945
5.39736 5.34224 5.38840 0.004473 0.008920 -0.001656
5.12211 6.47998 6.33902 -0.002594 -0.000230 -0.006683
6.23177 7.33344 6.33469 0.014406 -0.000950 -0.016743
7.17409 6.85085 5.30425 -0.007035 -0.009236 -0.006187
6.38315 8.40634 7.20899 -0.009621 -0.002826 0.001040
5.31600 8.60674 8.07148 -0.006912 0.004183 0.006688
4.16103 7.82331 8.02732 -0.011523 -0.004455 0.002202
4.03074 6.72808 7.17103 -0.001526 -0.000550 0.003468
3.16358 8.43825 8.94715 -0.010227 -0.000225 0.006926
5.12079 9.69970 9.05242 0.010034 0.015231 0.007015
3.06016 10.72245 10.02673 -0.012831 -0.003987 -0.005079
1.69780 10.87731 9.74762 0.011714 0.006004 0.005338
1.02838 12.04520 10.10003 0.005361 0.005811 0.003751
1.73357 13.12098 10.64646 0.000235 0.008650 0.009134
3.06176 12.92460 11.03849 -0.013617 -0.012102 -0.003382
3.71869 11.72754 10.75555 -0.007217 -0.003656 -0.003266
1.50166 3.63566 10.05148 0.001640 -0.001509 0.003267
0.10188 3.05929 10.21434 0.012706 0.002915 -0.022031
12.57386 3.57911 9.22809 -0.000317 0.000839 -0.001609
12.96934 4.27651 8.13830 -0.015934 -0.004888 -0.002904
0.90578 4.49901 7.85299 0.014222 -0.004428 0.001348
1.86494 4.16507 8.74621 0.017333 -0.005172 0.000303
11.07611 5.82788 7.92366 0.010898 0.001298 -0.030697
10.86794 6.95071 7.00685 -0.009924 0.009371 0.016955
11.51138 6.66447 5.79398 -0.009000 0.006329 -0.004079
12.29840 5.42015 5.98211 -0.006933 0.007545 -0.003971
11.38597 7.49099 4.68005 -0.004999 0.007033 0.011877
10.62958 8.63809 4.89813 -0.003528 -0.002302 0.004370
10.10940 8.96996 6.15115 -0.007424 0.004020 0.007043
10.18664 8.13336 7.25169 0.005902 0.001464 -0.018645
9.33381 10.21871 6.03031 0.017634 -0.025601 -0.021245
10.09767 9.62483 3.92264 0.005505 -0.000662 -0.029957
8.61174 11.65042 4.14987 0.000044 -0.013312 -0.010467
7.81516 11.53472 3.00640 0.010946 0.004329 0.013705
7.01975 12.60404 2.59507 -0.007226 -0.003132 -0.009287
7.02357 0.38844 3.34076 0.002034 0.003855 -0.000162
7.86255 0.51569 4.45346 0.000079 0.005307 0.008119
8.65852 12.86033 4.85342 -0.007267 0.014256 -0.002967
5.57535 1.74119 1.94033 0.000155 -0.002794 0.011508
4.38547 2.46720 2.04332 0.006010 -0.000904 -0.002453
3.74053 2.86843 0.87629 -0.007288 0.003233 0.001055
4.26271 2.54008 13.09225 -0.002679 0.001509 0.011708
5.44967 1.81263 13.01398 0.008540 -0.009902 -0.004420
6.12603 1.42046 0.69776 -0.003469 0.001819 -0.010096
12.04959 6.84348 10.95888 -0.001526 -0.000416 0.001893
3.40240 8.43756 1.83118 -0.019277 -0.016493 -0.028031
6.19641 2.14147 8.83296 -0.000700 -0.001713 0.001098
8.39874 7.42366 12.37933 0.007667 0.003007 -0.003192
13.40235 12.95010 4.39564 0.002840 -0.002671 -0.006224
12.28289 1.04926 10.90154 -0.008807 -0.001335 0.016361
6.70705 5.59945 4.88059 0.015116 0.016004 -0.005092
3.76549 9.60176 9.49100 0.004719 -0.006989 -0.003200
12.04449 4.99256 7.32920 -0.002111 -0.005430 0.020619
9.30860 10.53387 4.66849 -0.006970 0.006160 0.003742
3.77552 11.03169 6.71912 -0.002737 0.008900 0.027318
12.15287 4.83287 12.12621 -0.007273 -0.020799 0.011511
12.53706 8.93454 10.06588 0.000414 0.002004 -0.001464
3.09171 6.19159 2.44305 -0.004989 0.007038 -0.005247
3.33576 10.43504 0.59460 -0.003549 -0.027166 0.001862
12.28002 11.43101 12.63229 -0.008200 -0.014618 -0.001928
7.74460 1.02839 10.20649 -0.009207 0.005428 0.003099
4.81555 3.82009 7.96923 0.003806 0.002132 -0.000838
9.75019 5.72353 13.30120 0.021450 -0.005938 0.016407
6.48700 8.40619 11.41537 -0.007594 0.021725 -0.008156
10.94059 2.75699 2.61616 -0.000630 -0.002515 0.000125
11.95090 11.22587 5.04447 0.001234 0.003897 -0.005628
1.52663 1.26472 4.58557 0.016241 0.004791 -0.001299
10.33766 13.26987 10.29184 0.019813 0.009553 -0.006112
2.26768 3.71883 11.01829 -0.005316 0.000228 -0.016742
1.23400 1.00597 10.85158 0.004645 -0.013240 0.000173
4.69960 4.39287 5.09875 -0.010134 -0.005229 -0.002554
8.16944 7.41207 4.86717 -0.005417 -0.004536 -0.003962
2.02696 8.03405 9.16414 0.000862 -0.007314 -0.006109
5.93257 10.54128 9.39124 -0.019124 -0.014220 -0.006964
6.19653 1.46002 3.14466 -0.000062 0.008198 -0.002540
10.52543 5.62455 9.00398 -0.010868 -0.006419 0.020565
13.04791 4.85555 5.20504 0.005274 -0.006774 -0.012334
8.77978 10.83481 6.93711 -0.013792 0.015571 0.019926
10.24041 9.64794 2.71470 -0.004170 0.000753 0.024869
1.35390 9.86200 11.91415 -0.000262 -0.004041 -0.001870
1.02640 5.22317 0.47813 -0.000517 -0.003381 0.007062
5.23350 10.30504 2.41581 -0.009098 -0.003302 0.014263
5.38353 11.56207 4.55325 0.012360 0.010746 0.002299
2.19744 9.15642 6.17952 0.003121 0.006001 0.001677
2.05856 7.88953 4.04330 0.003790 0.009668 0.005094
6.49138 11.49282 6.69866 -0.010044 0.013325 0.002958
7.52220 0.07956 7.70430 0.000105 -0.006039 0.003536
3.61831 1.72663 8.50539 -0.000490 0.001127 0.010598
2.58050 13.08162 7.51074 0.018859 0.006528 0.000228
5.38058 6.18502 9.68940 -0.004036 0.002782 -0.010098
8.92401 3.27921 11.88139 0.006685 0.001215 0.008864
10.28527 7.67656 0.79268 -0.003798 -0.004099 0.000873
12.04390 9.39986 0.84859 -0.010722 -0.002928 -0.006844
10.17576 11.43597 11.01860 0.007865 -0.003951 0.000718
8.42456 9.70079 10.92672 0.009790 0.004604 -0.004197
1.27134 11.79389 0.10438 0.000985 0.000494 0.001171
1.82903 12.47495 2.42863 -0.001863 -0.002330 -0.003525
11.09302 13.00725 3.24491 0.006327 -0.000985 -0.002336
10.53830 12.22701 0.96883 0.007131 0.001841 0.001272
1.49779 1.81823 7.61752 -0.004989 -0.006626 -0.000235
10.92012 12.17218 7.69848 -0.003224 -0.002808 -0.002236
9.80693 1.09960 11.94332 0.004092 -0.003204 -0.004870
9.16628 1.86989 0.71887 -0.002060 -0.000725 -0.003699
13.29040 2.66285 1.64599 -0.001818 0.000985 -0.003188
0.48765 1.84054 12.88538 0.000208 0.001237 0.001967
8.97404 4.04069 1.17729 -0.004806 0.000204 0.013232
7.04987 5.21059 2.21694 -0.009788 0.004054 -0.005622
8.49044 4.12384 6.12023 -0.002350 0.003465 -0.004535
10.40147 2.89523 5.07050 -0.005593 0.007297 0.000292
7.25757 9.05632 7.22204 0.005664 0.000957 -0.007457
3.13460 6.11248 7.14952 -0.007029 -0.002542 0.000137
1.12490 10.07714 9.28678 -0.003527 -0.002779 -0.005013
13.43011 12.07123 9.93666 0.007555 -0.000384 0.000093
3.58817 0.32288 11.55653 0.003730 0.006114 0.004699
4.75731 11.60377 11.04976 -0.003726 0.005539 0.006253
13.24646 3.35772 11.22541 -0.003490 0.000256 0.008913
11.51785 3.41478 9.43694 0.000694 -0.002706 0.002287
1.17508 4.96642 6.90574 0.000109 0.001036 -0.009478
2.91742 4.37999 8.56345 -0.012409 -0.006061 -0.006854
11.81908 7.24289 3.71095 -0.000160 -0.005204 -0.013408
9.73884 8.37883 8.21480 -0.004338 -0.003209 0.004805
7.79513 10.59522 2.45508 -0.005832 -0.004027 -0.003858
6.36412 12.48733 1.73296 0.008528 0.004901 0.013357
7.84760 1.45206 5.00721 -0.004107 -0.000655 -0.006105
9.29113 12.95453 5.73434 -0.013697 0.005245 -0.011598
3.99914 2.72145 3.03131 0.003444 0.000752 0.002785
2.82019 3.45011 0.95145 0.008485 -0.002825 0.002972
5.86683 1.52973 12.04699 -0.006089 0.000007 0.012120
7.06468 0.87396 0.62160 0.007437 -0.008429 0.000629
11.26788 6.59075 10.34479 0.020055 0.004164 0.015695
3.74038 2.85665 12.19166 -0.001720 -0.001782 0.004940
-----------------------------------------------------------------------------------
total drift: -0.014342 -0.039856 0.025501
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4240058647 eV
energy without entropy= -1428.4720173831 energy(sigma->0) = -1428.44000970
d Force = 0.1263592E-03[-0.326E-04, 0.285E-03] d Energy = 0.1147515E-03 0.116E-04
d Force =-0.1423665E+00[-0.142E+00,-0.143E+00] d Ewald =-0.1423676E+00 0.119E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1892541E-03 (-0.1176559E-01)
number of electron 692.0000012 magnetization
augmentation part 29.5167749 magnetization
free energy = -0.142842419702E+04 energy without entropy= -0.142847213602E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.1890735E-03 (-0.2423820E-03)
number of electron 692.0000012 magnetization
augmentation part 29.5165312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9574
0.9574
free energy = -0.142842438610E+04 energy without entropy= -0.142847235076E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.1530642E-04 (-0.5963304E-05)
number of electron 692.0000012 magnetization
augmentation part 29.5166668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
0.9790 2.0213
free energy = -0.142842437079E+04 energy without entropy= -0.142847233600E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 796
total energy-change (2. order) : 0.9111609E-06 (-0.3192603E-05)
number of electron 692.0000012 magnetization
augmentation part 29.5166668 magnetization
free energy = -0.142842436988E+04 energy without entropy= -0.142847230280E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1037 2 -55.1910 3 -55.2100 4 -57.1261 5 -55.0492
6 -55.2571 7 -55.2723 8 -55.1578 9 -57.1938 10 -57.2182
11 -55.3124 12 -54.3934 13 -54.2759 14 -55.8295 15 -54.3337
16 -54.4464 17 -55.6413 18 -54.2217 19 -54.3179 20 -55.3587
21 -54.3737 22 -54.2098 23 -57.3765 24 -55.4884 25 -55.4855
26 -57.4228 27 -55.3894 28 -55.4961 29 -55.4607 30 -55.3080
31 -57.3537 32 -57.4046 33 -55.2746 34 -54.0775 35 -54.0318
36 -55.3925 37 -53.8450 38 -54.1065 39 -55.5328 40 -54.1004
41 -54.2678 42 -55.2161 43 -54.2281 44 -54.0849 45 -57.2675
46 -55.2933 47 -55.3731 48 -57.2584 49 -55.2403 50 -55.4474
51 -55.2134 52 -55.1601 53 -56.9035 54 -57.4609 55 -55.3338
56 -54.1630 57 -54.2525 58 -55.6576 59 -54.1373 60 -54.2318
61 -55.9373 62 -54.3394 63 -54.5167 64 -55.3611 65 -54.6277
66 -54.4713 67 -57.1760 68 -55.3485 69 -55.3511 70 -57.2386
71 -55.1936 72 -55.2956 73 -55.3401 74 -55.2718 75 -57.2822
76 -57.1311 77 -55.2659 78 -54.1311 79 -54.1865 80 -55.7120
81 -54.0962 82 -54.1483 83 -56.4168 84 -54.9869 85 -54.9778
86 -56.0002 87 -55.1483 88 -54.5890 89 -57.8287 90 -55.5573
91 -55.5667 92 -57.6799 93 -55.3743 94 -55.4009 95 -55.3800
96 -55.3599 97 -57.3059 98 -57.2513 99 -55.3996 100 -54.4973
101 -54.3843 102 -55.8153 103 -54.2659 104 -54.4764 105 -55.4132
106 -53.7396 107 -53.8042 108 -53.6032 109 -53.9328 110 -54.0006
111 -70.2287 112 -70.5694 113 -70.8615 114 -70.8191 115 -70.6475
116 -70.5306 117 -70.5504 118 -70.6526 119 -71.1462 120 -70.7559
121 -77.2293 122 -75.7974 123 -75.7711 124 -75.8971 125 -75.9575
126 -76.8198 127 -76.0513 128 -76.1446 129 -76.1001 130 -76.1104
131 -77.2643 132 -76.0486 133 -75.8937 134 -75.4883 135 -75.7247
136 -77.1657 137 -75.8072 138 -75.9793 139 -75.9713 140 -75.8417
141 -77.0766 142 -76.6585 143 -76.4040 144 -76.0240 145 -75.9419
146 -37.9114 147 -38.0685 148 -37.5774 149 -37.5920 150 -37.7157
151 -37.7239 152 -37.4473 153 -37.4664 154 -37.7159 155 -37.6130
156 -38.3693 157 -38.1721 158 -37.2376 159 -37.3723 160 -36.9264
161 -37.2469 162 -37.2916 163 -37.3812 164 -37.5355 165 -37.3957
166 -38.2447 167 -38.0799 168 -37.2020 169 -37.6791 170 -37.3715
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3855.54499 -54.70182 -2953.53836 -191.49129 2253.46939 1114.19189
Hartree 5951.41828 9565.69765 6520.75479 -323.92967 1150.67853 204.00006
E(xc) -2772.85976 -2775.02313 -2772.39722 1.05489 5.77772 4.88106
Local -10733.71576-18246.18176-12261.38030 543.73996 -3332.92944 -1238.48903
n-local -1260.18219 -1258.97471 -1258.51876 -8.14113 -0.11159 -5.08102
augment 137.01704 139.32046 140.79485 -0.40783 2.29522 0.22254
Kinetic 11610.34440 11711.68055 11662.57097 -19.66494 -80.36909 -75.72730
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7054421 -13.3652213 -16.8964877 1.1599939 -1.1892614 3.9982075
in kB -12.3219997 -8.8041893 -11.1303713 0.7641329 -0.7834126 2.6337743
external PRESSURE = -10.7521868 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.390E+02 -.226E+02 0.270E+01 -.432E+02 0.260E+02 -.528E+01 0.413E+01 -.336E+01 0.257E+01 -.563E-04 -.870E-04 -.194E-04
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0.403E+02 -.268E+02 0.353E+02 -.447E+02 0.274E+02 -.393E+02 0.437E+01 -.572E+00 0.393E+01 -.161E-03 -.842E-04 -.106E-03
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0.484E+02 0.323E+02 -.589E+01 -.531E+02 -.359E+02 0.610E+01 0.471E+01 0.358E+01 -.212E+00 -.121E-03 -.435E-04 -.570E-04
0.657E+02 0.180E+02 0.124E+02 -.699E+02 -.202E+02 -.161E+02 0.418E+01 0.217E+01 0.375E+01 -.387E-03 0.269E-04 -.466E-05
0.653E+02 0.130E+02 -.868E+01 -.709E+02 -.133E+02 0.103E+02 0.556E+01 0.264E+00 -.158E+01 -.598E-03 -.191E-04 0.155E-03
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0.113E+02 -.678E+01 0.421E+02 -.106E+02 0.708E+01 -.480E+02 -.776E+00 -.296E+00 0.588E+01 -.416E-03 0.360E-04 0.525E-04
0.482E+02 -.339E+02 0.471E+02 -.521E+02 0.367E+02 -.504E+02 0.385E+01 -.280E+01 0.333E+01 -.366E-03 -.192E-03 0.117E-03
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0.242E+02 -.179E+02 -.570E+02 -.266E+02 0.193E+02 0.622E+02 0.239E+01 -.138E+01 -.523E+01 -.671E-04 -.168E-04 -.229E-03
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0.378E+02 0.218E+02 0.611E+02 -.413E+02 -.224E+02 -.657E+02 0.352E+01 0.638E+00 0.463E+01 -.154E-03 0.295E-03 0.377E-03
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0.565E+02 0.232E+01 0.320E+02 -.620E+02 -.415E+01 -.363E+02 0.556E+01 0.184E+01 0.434E+01 0.290E-03 0.424E-04 0.281E-03
0.902E+01 -.174E+02 0.176E+02 -.119E+02 0.192E+02 -.224E+02 0.292E+01 -.178E+01 0.486E+01 0.357E-03 -.122E-03 0.480E-03
-----------------------------------------------------------------------------------------------
0.867E+01 0.583E+01 0.607E+02 0.355E-14 0.629E-12 0.256E-12 -.866E+01 -.582E+01 -.607E+02 -.218E-01 -.351E-01 -.153E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58441 5.95091 11.87815 -0.002291 -0.000942 -0.000520
0.28539 6.64284 12.47277 -0.005411 0.010954 -0.005150
0.37995 7.91491 11.88993 0.000392 -0.006874 0.006548
12.77201 8.03239 10.85802 -0.007311 -0.002127 -0.007273
1.30901 8.85433 12.32216 -0.002579 -0.003453 0.001269
2.12262 8.43623 13.36837 0.005421 -0.003145 0.006903
2.04260 7.15443 0.46074 -0.007503 -0.007144 -0.005552
1.12631 6.20689 0.02032 0.007242 0.001044 0.005536
2.89554 7.12106 1.67541 0.000337 -0.010496 0.018558
3.02325 9.26275 0.73637 0.001713 0.013178 -0.001171
3.65648 9.01346 3.10595 0.002522 0.007688 0.017635
4.59241 10.03500 3.25302 0.000027 -0.001428 -0.003525
4.67334 10.74391 4.45248 -0.011305 -0.006424 0.006966
3.81364 10.40926 5.49730 0.003132 -0.006012 -0.018047
2.88008 9.37397 5.35767 0.012483 0.010686 -0.014932
2.80193 8.67726 4.16553 -0.004096 0.001765 0.006511
4.46224 12.20179 7.02197 0.008373 0.013808 -0.002504
5.85101 12.30013 7.04819 0.007611 0.002154 -0.002790
6.43809 0.02433 7.62020 -0.011085 -0.003256 0.004494
5.63140 1.03311 8.14827 -0.000310 -0.006395 0.002755
4.23829 0.94165 8.07891 -0.009336 -0.003703 0.002866
3.65857 13.22422 7.51314 0.003417 0.003602 0.000780
7.17718 2.04816 9.85549 0.005142 0.004089 0.006895
7.29777 3.41766 10.42641 -0.004511 -0.003139 -0.005707
6.34531 4.23471 9.80959 0.000045 0.017058 0.005317
5.66674 3.44197 8.76337 -0.004737 -0.000313 -0.005036
6.13839 5.56436 10.16413 0.000135 -0.011059 -0.008518
7.00550 6.04348 11.13695 0.011433 0.011985 0.016216
7.98064 5.23499 11.72681 -0.002046 -0.010494 0.002243
8.15061 3.89072 11.41686 -0.001194 0.002466 0.007833
8.83270 6.08598 12.58296 -0.003521 0.012998 -0.001480
7.19825 7.43549 11.62501 0.005868 -0.009048 -0.004598
9.26821 8.53846 12.56010 -0.000695 -0.006392 0.000963
10.27135 8.47866 0.06267 -0.000812 0.007906 0.004074
11.26979 9.44276 0.08387 -0.005716 -0.000031 -0.006424
11.24702 10.48973 12.63726 0.012277 0.018207 -0.002114
10.21469 10.59280 11.70497 0.009896 -0.006714 0.006997
9.22667 9.61469 11.65938 0.007408 0.003063 0.009962
12.60527 11.92284 0.41964 0.002164 0.003086 0.001747
0.47306 12.05097 0.79931 0.005959 0.000439 -0.000866
0.78848 12.44301 2.10632 0.002394 -0.005804 -0.004773
13.22629 12.73885 2.99659 -0.001182 0.006459 0.002821
11.89329 12.71710 2.56342 -0.000598 -0.002426 0.001995
11.57783 12.29499 1.28869 -0.001904 0.001841 -0.000768
12.56419 12.25698 5.28734 0.002937 0.002398 -0.002350
12.61668 12.97021 6.56804 0.007613 0.004810 -0.010475
0.20641 0.47978 6.50767 -0.005078 -0.003022 0.013159
0.69298 0.53218 5.08504 0.004134 -0.002896 -0.009054
0.62885 1.16269 7.64519 0.013098 0.004998 -0.004218
13.32699 0.96075 8.79233 -0.005238 0.003809 -0.009197
12.15682 0.20719 8.76083 -0.008137 0.001007 0.006612
11.78843 12.83304 7.66973 0.000637 0.005049 0.002543
11.45505 0.31754 10.05076 0.000470 -0.000618 0.003019
0.05316 1.48567 10.20803 -0.002374 0.004526 0.004587
11.92420 1.46440 12.21790 -0.000066 -0.006924 -0.009750
10.57507 1.47260 12.61846 0.002769 0.000469 -0.000304
10.21299 1.91373 0.41906 0.005161 0.003464 0.004703
11.18628 2.38062 1.30391 0.002287 -0.002906 0.000081
12.53093 2.34785 0.92855 -0.004037 -0.000679 -0.001967
12.90096 1.88064 13.14174 0.000485 0.002802 0.006177
9.79062 3.36865 3.06132 -0.011159 0.006577 0.003930
8.84043 4.00476 2.25518 0.003574 -0.001584 -0.004834
7.76867 4.68099 2.84309 0.005629 -0.007554 -0.004776
7.63648 4.72447 4.22871 -0.007313 0.005395 0.002168
8.58344 4.07436 5.03263 0.006889 -0.008371 -0.004500
9.64975 3.39510 4.45701 0.007674 -0.004555 -0.007550
5.39686 5.34234 5.38808 0.009777 0.006066 -0.004245
5.12168 6.48001 6.33874 0.003047 -0.003321 -0.010814
6.23144 7.33339 6.33429 0.010722 0.002876 -0.009240
7.17358 6.85086 5.30391 -0.000473 -0.009374 -0.008706
6.38282 8.40626 7.20881 -0.005163 -0.008556 -0.007115
5.31575 8.60655 8.07114 -0.011480 0.006841 0.014286
4.16071 7.82315 8.02719 -0.007324 -0.008901 -0.002967
4.03047 6.72794 7.17074 -0.007488 0.003284 0.010965
3.16338 8.43783 8.94715 -0.007705 0.002037 0.005816
5.12064 9.69941 9.05226 -0.000371 0.007261 0.004771
3.05987 10.72208 10.02673 -0.006224 -0.008082 -0.006319
1.69767 10.87709 9.74767 0.008141 0.002689 0.002060
1.02838 12.04501 10.09998 0.007178 0.006096 0.003747
1.73368 13.12056 10.64643 -0.002508 0.014917 0.009576
3.06174 12.92405 11.03875 -0.012693 -0.009404 -0.003848
3.71843 11.72697 10.75576 -0.004600 -0.007009 -0.005075
1.50175 3.63562 10.05104 0.000712 -0.000478 0.003315
0.10201 3.05940 10.21422 0.011857 -0.000359 -0.023112
12.57393 3.57906 9.22798 -0.005698 0.002552 -0.001292
12.96919 4.27641 8.13811 -0.008874 -0.004153 -0.003550
0.90587 4.49869 7.85248 0.005920 -0.003602 0.001182
1.86501 4.16478 8.74570 0.011274 -0.005416 -0.001328
11.07599 5.82790 7.92342 0.004600 -0.002538 -0.011756
10.86751 6.95064 7.00677 -0.006038 0.010238 0.008959
11.51078 6.66441 5.79369 -0.006497 0.004054 0.003182
12.29791 5.42018 5.98181 -0.000682 -0.000363 -0.002362
11.38545 7.49099 4.67990 -0.003177 0.008111 0.004404
10.62916 8.63811 4.89811 -0.003143 -0.000206 0.000901
10.10902 8.96992 6.15124 -0.003714 0.006633 -0.006039
10.18635 8.13339 7.25149 0.005622 -0.005417 -0.007243
9.33372 10.21861 6.03038 0.007919 -0.011180 -0.011729
10.09751 9.62506 3.92247 0.000860 0.000200 -0.010510
8.61164 11.65075 4.15004 0.000445 -0.014557 -0.008288
7.81506 11.53501 3.00671 0.009521 0.000645 0.009174
7.01956 12.60425 2.59535 -0.002339 -0.006322 -0.008648
7.02364 0.38854 3.34094 -0.004765 0.012093 -0.003629
7.86250 0.51591 4.45369 -0.003006 0.006786 0.003528
8.65835 12.86071 4.85352 -0.003694 0.005687 -0.003006
5.57523 1.74147 1.94039 0.005510 -0.005947 0.004703
4.38553 2.46773 2.04332 0.007025 -0.004308 -0.003322
3.74042 2.86868 0.87633 -0.003912 0.000510 0.001993
4.26226 2.54003 13.09235 0.000878 0.000450 0.009801
5.44927 1.81264 13.01400 0.008483 -0.009662 -0.001642
6.12580 1.42061 0.69764 -0.003637 0.000650 -0.004457
12.04931 6.84324 10.95922 0.000570 0.002071 0.000771
3.40213 8.43722 1.83125 -0.014306 -0.011736 -0.020899
6.19648 2.14157 8.83352 -0.001784 -0.002506 -0.000622
8.39889 7.42395 12.37930 0.008814 0.003750 -0.003388
13.40296 12.95003 4.39559 -0.001263 -0.002563 -0.001446
12.28307 1.04917 10.90169 -0.006617 0.001447 0.007566
6.70684 5.59971 4.88014 0.003654 0.006439 -0.001033
3.76531 9.60130 9.49094 0.002726 -0.000823 -0.000676
12.04425 4.99254 7.32923 -0.000476 -0.001279 0.011377
9.30834 10.53408 4.66871 -0.002610 0.003373 -0.002079
3.77559 11.03219 6.71923 -0.005915 -0.001493 0.019262
12.15255 4.83252 12.12638 -0.004784 -0.014618 0.008359
12.53707 8.93406 10.06584 -0.001343 0.005577 -0.002586
3.09173 6.19137 2.44311 -0.003303 -0.000445 0.002645
3.33621 10.43427 0.59421 -0.002057 -0.008192 0.004305
12.28055 11.43097 12.63238 -0.007196 -0.012118 -0.007014
7.74412 1.02847 10.20743 -0.002685 -0.000780 0.002748
4.81618 3.82008 7.96891 0.001603 0.002974 0.002816
9.75004 5.72386 13.30173 0.011396 -0.004169 0.005429
6.48738 8.40673 11.41537 -0.003939 0.009208 -0.007562
10.94045 2.75698 2.61621 0.000833 -0.003142 0.000471
11.95109 11.22615 5.04427 -0.000894 0.000869 -0.003676
1.52750 1.26437 4.58567 0.005807 0.002881 0.001864
10.33787 13.27021 10.29150 0.009165 0.003465 -0.001922
2.26784 3.71901 11.01769 -0.003436 -0.000640 -0.012136
1.23416 1.00558 10.85147 0.002598 -0.004947 0.000590
4.69922 4.39291 5.09829 -0.006453 -0.003113 0.001468
8.16900 7.41200 4.86684 -0.000348 -0.001075 -0.001277
2.02688 8.03350 9.16426 -0.003816 -0.005583 -0.006129
5.93219 10.54090 9.39123 -0.009719 -0.005476 -0.005457
6.19670 1.46029 3.14445 0.000833 0.006183 0.003054
10.52553 5.62472 9.00411 -0.007795 -0.005150 0.009746
13.04740 4.85526 5.20487 0.003308 -0.000905 -0.009223
8.77984 10.83502 6.93734 -0.009257 0.007862 0.012056
10.24021 9.64860 2.71473 -0.000993 -0.002937 0.013450
1.35398 9.86136 11.91392 -0.000368 -0.003750 -0.001855
1.02597 5.22296 0.47865 -0.001360 -0.004114 0.006067
5.23348 10.30447 2.41615 -0.005183 -0.002005 0.007515
5.38364 11.56201 4.55326 0.008053 0.004747 -0.000297
2.19709 9.15684 6.17960 0.004948 0.005949 -0.001159
2.05848 7.88974 4.04354 -0.000168 0.005467 0.003988
6.49125 11.49312 6.69881 -0.004880 0.006980 0.000524
7.52223 0.07979 7.70462 -0.003459 -0.006909 0.003404
3.61863 1.72690 8.50587 0.002242 -0.006381 0.007168
2.58074 13.08181 7.51122 0.015340 0.005100 -0.000376
5.38083 6.18511 9.68889 0.000382 0.001457 -0.006518
8.92347 3.27942 11.88251 0.004722 0.002456 0.006484
10.28525 7.67700 0.79263 -0.003434 -0.002779 0.000553
12.04378 9.40043 0.84889 -0.007234 -0.003655 -0.004390
10.17658 11.43591 11.01833 0.007705 0.000371 -0.003388
8.42555 9.70084 10.92619 0.006672 0.005422 -0.006387
1.27222 11.79389 0.10436 0.002647 -0.000243 -0.001226
1.82961 12.47516 2.42856 0.005136 -0.002678 -0.001348
11.09382 13.00748 3.24463 0.004894 -0.000930 -0.001128
10.53907 12.22726 0.96856 0.007532 0.001583 0.001465
1.49828 1.81784 7.61766 -0.005615 -0.006769 -0.000058
10.92002 12.17270 7.69807 -0.003918 -0.004246 -0.002053
9.80712 1.09959 11.94337 0.004401 -0.003274 -0.004724
9.16646 1.86950 0.71907 0.001395 -0.000341 -0.005170
13.29049 2.66276 1.64603 -0.001719 0.001088 -0.003375
0.48767 1.84062 12.88546 0.002252 0.000906 0.001212
8.97386 4.04040 1.17715 -0.004241 0.000045 0.014953
7.04964 5.21044 2.21666 -0.008476 0.003203 -0.005194
8.49025 4.12435 6.11998 -0.002242 0.003016 -0.001967
10.40131 2.89554 5.07058 -0.005124 0.007224 0.000394
7.25736 9.05609 7.22170 0.004824 0.001405 -0.006375
3.13418 6.11248 7.14941 -0.005305 -0.002855 -0.000632
1.12466 10.07698 9.28691 -0.003827 -0.003593 -0.006070
13.43027 12.07138 9.93647 0.003182 -0.001015 -0.000546
3.58819 0.32212 11.55705 0.003499 0.006753 0.004254
4.75695 11.60276 11.05004 -0.002765 0.006855 0.006750
13.24657 3.35785 11.22522 -0.003210 0.001109 0.010324
11.51778 3.41523 9.43702 0.004039 -0.003350 0.002446
1.17496 4.96584 6.90504 0.000665 0.001195 -0.009051
2.91735 4.37928 8.56268 -0.006188 -0.004337 -0.007073
11.81846 7.24294 3.71056 -0.001737 -0.004216 -0.008447
9.73856 8.37873 8.21463 -0.004247 -0.002606 0.005302
7.79506 10.59544 2.45536 -0.006015 -0.002198 -0.002644
6.36406 12.48761 1.73327 0.006138 0.004315 0.010583
7.84762 1.45216 5.00729 -0.004551 0.004762 -0.003218
9.29090 12.95453 5.73429 -0.010230 0.007301 -0.006117
3.99943 2.72220 3.03119 0.001388 0.001816 0.007048
2.82034 3.45030 0.95148 0.001644 0.001403 0.003877
5.86629 1.52961 12.04717 -0.004524 -0.001099 0.006900
7.06445 0.87399 0.62149 0.005855 -0.007309 0.000340
11.26788 6.59052 10.34520 0.012023 0.001815 0.008916
3.73992 2.85637 12.19176 -0.003367 -0.000876 0.003199
-----------------------------------------------------------------------------------
total drift: -0.011097 -0.030678 0.029299
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4243698794 eV
energy without entropy= -1428.4723028041 energy(sigma->0) = -1428.44034752
d Force = 0.3512584E-03[ 0.228E-03, 0.474E-03] d Energy = 0.3640147E-03-0.128E-04
d Force =-0.3801136E-01[-0.377E-01,-0.384E-01] d Ewald =-0.3800984E-01-0.152E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000364 1 .order -0.000351 -0.000474 -0.000228
(g-gl).g = 0.221E-02 g.g = 0.212E-02 gl.gl = 0.197E-02
g(Force) = 0.212E-02 g(Stress)= 0.000E+00 ortho = 0.138E-03
gamma = 1.12234
trial = 0.20810
opt step = 0.40113 (harmonic = 0.40113) maximal distance =0.00214311
next E = -1428.424463 (d E = -0.00046)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2587841E-04 (-0.1018891E-01)
number of electron 692.0000011 magnetization
augmentation part 29.5172939 magnetization
free energy = -0.142842439667E+04 energy without entropy= -0.142847230105E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.1687405E-03 (-0.2122329E-03)
number of electron 692.0000011 magnetization
augmentation part 29.5170162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9595
0.9595
free energy = -0.142842456541E+04 energy without entropy= -0.142847247363E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) : 0.1203191E-04 (-0.5113736E-05)
number of electron 692.0000011 magnetization
augmentation part 29.5171527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4977
0.9584 2.0371
free energy = -0.142842455338E+04 energy without entropy= -0.142847247147E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.3157547E-06 (-0.2974801E-05)
number of electron 692.0000011 magnetization
augmentation part 29.5171527 magnetization
free energy = -0.142842455369E+04 energy without entropy= -0.142847243029E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1033 2 -55.1903 3 -55.2092 4 -57.1261 5 -55.0484
6 -55.2562 7 -55.2716 8 -55.1572 9 -57.1941 10 -57.2186
11 -55.3132 12 -54.3938 13 -54.2768 14 -55.8302 15 -54.3347
16 -54.4468 17 -55.6414 18 -54.2215 19 -54.3180 20 -55.3583
21 -54.3737 22 -54.2095 23 -57.3768 24 -55.4888 25 -55.4859
26 -57.4228 27 -55.3899 28 -55.4967 29 -55.4613 30 -55.3083
31 -57.3533 32 -57.4045 33 -55.2748 34 -54.0774 35 -54.0316
36 -55.3928 37 -53.8450 38 -54.1066 39 -55.5332 40 -54.1008
41 -54.2678 42 -55.2162 43 -54.2281 44 -54.0849 45 -57.2676
46 -55.2934 47 -55.3733 48 -57.2581 49 -55.2402 50 -55.4474
51 -55.2135 52 -55.1602 53 -56.9033 54 -57.4608 55 -55.3334
56 -54.1626 57 -54.2522 58 -55.6573 59 -54.1371 60 -54.2315
61 -55.9370 62 -54.3391 63 -54.5164 64 -55.3607 65 -54.6274
66 -54.4711 67 -57.1764 68 -55.3487 69 -55.3512 70 -57.2378
71 -55.1937 72 -55.2956 73 -55.3401 74 -55.2719 75 -57.2817
76 -57.1311 77 -55.2654 78 -54.1308 79 -54.1858 80 -55.7116
81 -54.0959 82 -54.1479 83 -56.4172 84 -54.9874 85 -54.9779
86 -56.0005 87 -55.1485 88 -54.5892 89 -57.8281 90 -55.5580
91 -55.5676 92 -57.6806 93 -55.3749 94 -55.4016 95 -55.3806
96 -55.3602 97 -57.3055 98 -57.2521 99 -55.3994 100 -54.4973
101 -54.3840 102 -55.8153 103 -54.2658 104 -54.4760 105 -55.4130
106 -53.7391 107 -53.8036 108 -53.6027 109 -53.9322 110 -54.0003
111 -70.2293 112 -70.5696 113 -70.8609 114 -70.8195 115 -70.6476
116 -70.5297 117 -70.5499 118 -70.6516 119 -71.1465 120 -70.7555
121 -77.2296 122 -75.7966 123 -75.7714 124 -75.8979 125 -75.9587
126 -76.8199 127 -76.0522 128 -76.1443 129 -76.0986 130 -76.1094
131 -77.2634 132 -76.0490 133 -75.8926 134 -75.4886 135 -75.7252
136 -77.1641 137 -75.8083 138 -75.9778 139 -75.9710 140 -75.8425
141 -77.0759 142 -76.6565 143 -76.4047 144 -76.0223 145 -75.9440
146 -37.9110 147 -38.0683 148 -37.5797 149 -37.5905 150 -37.7153
151 -37.7259 152 -37.4497 153 -37.4652 154 -37.7134 155 -37.6141
156 -38.3680 157 -38.1714 158 -37.2368 159 -37.3735 160 -36.9282
161 -37.2476 162 -37.2926 163 -37.3830 164 -37.5358 165 -37.3960
166 -38.2444 167 -38.0803 168 -37.2017 169 -37.6779 170 -37.3713
171 -37.3994 172 -37.5723 173 -37.6829 174 -37.9960 175 -37.8266
176 -38.1419 177 -38.2278 178 -37.2356 179 -37.6428 180 -37.3362
181 -37.1618 182 -37.8381 183 -38.0632 184 -38.1520 185 -37.7137
186 -38.2919 187 -38.3290 188 -37.6601 189 -37.6971 190 -37.5552
191 -37.7733 192 -36.8309 193 -37.0000 194 -37.2905 195 -37.5326
196 -39.8092 197 -36.7714
E-fermi : -0.3408 XC(G=0): -7.3937 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9505 2.00000
2 -22.6537 2.00000
3 -22.6323 2.00000
4 -22.5870 2.00000
5 -22.5824 2.00000
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94 -11.6952 2.00000
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98 -11.4052 2.00000
99 -11.2737 2.00000
100 -11.1649 2.00000
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111 -10.5001 2.00000
112 -10.4817 2.00000
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114 -10.3314 2.00000
115 -10.2891 2.00000
116 -10.2284 2.00000
117 -10.2199 2.00000
118 -10.1586 2.00000
119 -10.1341 2.00000
120 -10.0570 2.00000
121 -10.0080 2.00000
122 -9.9610 2.00000
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126 -9.5258 2.00000
127 -9.4234 2.00000
128 -9.3699 2.00000
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130 -9.1703 2.00000
131 -9.1313 2.00000
132 -9.0708 2.00000
133 -9.0536 2.00000
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136 -8.8132 2.00000
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140 -8.6607 2.00000
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142 -8.4225 2.00000
143 -8.3567 2.00000
144 -8.3057 2.00000
145 -8.2362 2.00000
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148 -8.0344 2.00000
149 -7.9732 2.00000
150 -7.8643 2.00000
151 -7.8189 2.00000
152 -7.8027 2.00000
153 -7.7520 2.00000
154 -7.7404 2.00000
155 -7.6712 2.00000
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158 -7.5264 2.00000
159 -7.4856 2.00000
160 -7.3800 2.00000
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162 -7.3007 2.00000
163 -7.2557 2.00000
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165 -7.1487 2.00000
166 -7.1126 2.00000
167 -7.0951 2.00000
168 -7.0769 2.00000
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170 -7.0593 2.00000
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186 -6.6364 2.00000
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188 -6.5908 2.00000
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190 -6.5260 2.00000
191 -6.4727 2.00000
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196 -6.3329 2.00000
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201 -6.2259 2.00000
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207 -6.0625 2.00000
208 -6.0543 2.00000
209 -6.0051 2.00000
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211 -5.9611 2.00000
212 -5.9489 2.00000
213 -5.9041 2.00000
214 -5.8960 2.00000
215 -5.8686 2.00000
216 -5.8612 2.00000
217 -5.8448 2.00000
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219 -5.8072 2.00000
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221 -5.7529 2.00000
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224 -5.6622 2.00000
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233 -5.4648 2.00000
234 -5.4150 2.00000
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236 -5.3523 2.00000
237 -5.3266 2.00000
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239 -5.2795 2.00000
240 -5.2570 2.00000
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242 -5.2076 2.00000
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244 -5.1568 2.00000
245 -5.1319 2.00000
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247 -5.0710 2.00000
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249 -5.0442 2.00000
250 -5.0293 2.00000
251 -5.0093 2.00000
252 -4.9606 2.00000
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255 -4.8864 2.00000
256 -4.8649 2.00000
257 -4.8015 2.00000
258 -4.7894 2.00000
259 -4.7720 2.00000
260 -4.7362 2.00000
261 -4.7224 2.00000
262 -4.6823 2.00000
263 -4.6472 2.00000
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265 -4.5806 2.00000
266 -4.5149 2.00000
267 -4.4408 2.00000
268 -4.3491 2.00000
269 -4.2910 2.00000
270 -4.2706 2.00000
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277 -3.9426 2.00000
278 -3.8188 2.00000
279 -3.7642 2.00000
280 -3.6583 2.00000
281 -3.5590 2.00000
282 -3.5178 2.00000
283 -3.4105 2.00000
284 -3.4006 2.00000
285 -3.3709 2.00000
286 -3.3542 2.00000
287 -3.2154 2.00000
288 -3.0928 2.00000
289 -3.0119 2.00000
290 -2.9398 2.00000
291 -2.8890 2.00000
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293 -2.8284 2.00000
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300 -2.6343 2.00000
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316 -2.1701 2.00000
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342 -0.8468 2.00202
343 -0.6750 2.03963
344 -0.5961 2.07014
345 -0.4993 1.97640
346 -0.4785 1.91181
347 0.5317 -0.00000
348 0.6362 -0.00000
349 0.8325 -0.00000
350 0.8920 -0.00000
351 1.0707 -0.00000
352 1.1921 -0.00000
353 1.6527 -0.00000
354 1.6738 -0.00000
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356 1.8454 -0.00000
357 1.8947 -0.00000
358 1.9625 -0.00000
359 1.9763 -0.00000
360 2.1616 -0.00000
361 2.2240 -0.00000
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396 4.9948 0.00000
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400 5.0840 0.00000
401 5.1074 0.00000
402 5.1526 0.00000
403 5.1616 0.00000
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406 5.3087 0.00000
407 5.4401 0.00000
408 5.4879 0.00000
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421 6.2885 0.00000
422 6.3457 0.00000
423 6.3966 0.00000
424 6.4304 0.00000
425 6.4443 0.00000
426 6.4982 0.00000
427 6.5839 0.00000
428 6.6330 0.00000
429 6.6628 0.00000
430 6.7412 0.00000
431 6.7733 0.00000
432 6.7920 0.00000
433 6.8021 0.00000
434 6.8545 0.00000
435 6.8632 0.00000
436 6.9206 0.00000
437 6.9514 0.00000
438 6.9823 0.00000
439 7.0048 0.00000
440 7.0520 0.00000
441 7.0725 0.00000
442 7.0991 0.00000
443 7.1441 0.00000
444 7.2036 0.00000
445 7.2067 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.004 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.004 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.572 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.449 -0.029 -0.318 -0.105 -0.003 -0.071
-4.358 2.232 0.284 0.050 0.243 0.067 0.003 0.046
-0.449 0.284 1.881 -0.203 0.250 0.203 -0.040 0.035
-0.029 0.050 -0.203 1.399 0.206 -0.040 0.119 0.027
-0.318 0.243 0.250 0.206 1.532 0.035 0.027 0.131
-0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.040 0.119 0.027 -0.007 0.011 0.003
-0.071 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3856.28067 -55.49448 -2951.97537 -191.18299 2253.77086 1114.82298
Hartree 5951.08948 9565.09393 6521.68305 -323.92349 1150.96233 204.25235
E(xc) -2772.87729 -2775.03980 -2772.40888 1.05621 5.77777 4.88249
Local -10732.68501-18244.76434-12263.80215 543.46888 -3333.52307 -1239.29518
n-local -1260.20053 -1259.00035 -1258.55225 -8.14918 -0.11144 -5.08422
augment 137.01716 139.31796 140.79436 -0.40812 2.29540 0.22042
Kinetic 11610.50445 11711.78514 11662.59270 -19.66788 -80.35912 -75.78783
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6148719 -13.2843986 -16.8509993 1.1934305 -1.1872786 4.0110147
in kB -12.2623376 -8.7509482 -11.1004063 0.7861589 -0.7821064 2.6422108
external PRESSURE = -10.7045641 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.876E+01 0.582E+01 0.607E+02 -.378E-12 -.625E-12 0.199E-12 -.875E+01 -.582E+01 -.606E+02 -.241E-01 -.342E-01 -.176E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58407 5.95068 11.87824 0.000384 -0.007169 0.006722
0.28510 6.64259 12.47297 -0.009374 0.005567 -0.006669
0.37969 7.91447 11.88995 0.002521 -0.003352 0.007400
12.77180 8.03202 10.85807 -0.003617 -0.002342 -0.004181
1.30890 8.85380 12.32208 -0.002792 -0.003134 0.000153
2.12238 8.43572 13.36831 0.012642 0.002926 0.013373
2.04227 7.15413 0.46088 -0.006460 -0.010709 -0.002955
1.12588 6.20657 0.02055 0.010871 0.003859 0.007878
2.89543 7.12076 1.67563 -0.005547 -0.004280 0.007776
3.02341 9.26239 0.73640 -0.009305 -0.005276 -0.008385
3.65628 9.01331 3.10611 0.003275 0.003917 0.007309
4.59227 10.03464 3.25303 0.001067 0.002542 0.001747
4.67324 10.74377 4.45230 -0.007325 0.001456 0.014391
3.81352 10.40959 5.49731 0.000366 -0.010234 -0.017890
2.87982 9.37423 5.35762 0.014507 0.015080 -0.009575
2.80178 8.67735 4.16556 -0.005799 0.004519 0.013903
4.46242 12.20205 7.02214 0.003151 0.010232 -0.002772
5.85102 12.30014 7.04845 0.009917 0.013541 0.000782
6.43801 0.02442 7.62064 -0.004045 -0.005174 0.002645
5.63143 1.03321 8.14872 0.004292 -0.008992 0.002656
4.23844 0.94148 8.07930 -0.014690 0.011523 0.011010
3.65870 13.22425 7.51356 0.004373 0.004296 -0.000042
7.17704 2.04825 9.85634 0.000250 0.008443 0.002679
7.29767 3.41794 10.42698 -0.008865 -0.007447 -0.011594
6.34537 4.23485 9.80961 0.006269 0.022035 0.013629
5.66704 3.44212 8.76350 -0.007629 -0.004272 -0.009465
6.13876 5.56464 10.16408 -0.010416 -0.013111 -0.019856
7.00567 6.04378 11.13674 0.018491 0.014583 0.024780
7.98075 5.23543 11.72711 -0.009135 -0.018201 -0.004897
8.15036 3.89102 11.41739 0.004049 0.003466 0.014237
8.83252 6.08625 12.58313 0.013344 0.014329 0.011222
7.19849 7.43568 11.62488 -0.000703 0.005674 -0.006229
9.26847 8.53877 12.55999 0.000342 -0.004902 -0.001457
10.27153 8.47917 0.06266 -0.003925 0.001591 0.006051
11.27004 9.44309 0.08396 -0.009592 0.002141 -0.010222
11.24739 10.48993 12.63716 0.016679 0.016951 0.001055
10.21536 10.59288 11.70463 0.010264 -0.007496 0.009825
9.22731 9.61491 11.65906 0.005821 -0.001936 0.011666
12.60600 11.92289 0.41958 0.002019 0.002294 0.001325
0.47389 12.05100 0.79916 0.000270 0.001411 0.004280
0.78924 12.44303 2.10626 -0.007498 -0.005342 -0.006697
13.22693 12.73889 2.99654 0.002443 0.004761 -0.000390
11.89401 12.71720 2.56326 -0.001617 -0.001957 0.001137
11.57853 12.29512 1.28850 -0.000760 0.002686 0.002304
12.56446 12.25710 5.28736 0.004145 0.003222 -0.006587
12.61687 12.97039 6.56798 0.009176 0.003559 -0.013487
0.20681 0.47972 6.50771 -0.006575 -0.004153 0.011351
0.69347 0.53197 5.08509 0.011470 0.002344 -0.012718
0.62919 1.16246 7.64526 0.015859 0.007924 -0.003525
13.32721 0.96071 8.79234 -0.007323 0.005242 -0.009641
12.15692 0.20737 8.76073 -0.006682 -0.000959 0.003246
11.78851 12.83325 7.66949 0.000233 0.008538 0.008544
11.45519 0.31770 10.05059 0.006035 0.003335 0.005495
0.05326 1.48587 10.20794 0.000097 -0.006032 0.009017
11.92431 1.46442 12.21795 0.002206 -0.007856 -0.011851
10.57530 1.47255 12.61849 -0.001830 -0.000481 0.000082
10.21322 1.91356 0.41913 -0.000063 0.002238 0.004948
11.18639 2.38052 1.30398 0.000494 -0.001596 0.002080
12.53101 2.34779 0.92859 -0.003241 0.000595 0.000455
12.90103 1.88065 13.14178 0.001078 0.003293 0.006995
9.79043 3.36865 3.06138 -0.007045 0.005261 -0.000758
8.84032 4.00463 2.25510 0.001610 -0.001560 -0.007183
7.76851 4.68088 2.84286 0.003883 -0.006471 -0.003007
7.63623 4.72452 4.22852 -0.004640 0.006090 -0.000595
8.58329 4.07457 5.03249 0.005215 -0.006986 -0.005156
9.64966 3.39533 4.45700 0.006859 -0.005050 -0.006468
5.39639 5.34243 5.38778 0.013448 0.004486 -0.007629
5.12129 6.48004 6.33847 0.007843 -0.005493 -0.015086
6.23114 7.33334 6.33393 0.006601 0.006818 -0.003143
7.17311 6.85086 5.30359 0.005781 -0.007590 -0.010802
6.38251 8.40619 7.20863 -0.000843 -0.013688 -0.015548
5.31552 8.60637 8.07082 -0.016143 0.009250 0.020650
4.16042 7.82301 8.02706 -0.003822 -0.012859 -0.008054
4.03022 6.72781 7.17047 -0.013667 0.006347 0.016160
3.16318 8.43745 8.94714 -0.003719 0.004856 0.005669
5.12050 9.69915 9.05211 -0.010312 -0.000135 0.002620
3.05960 10.72174 10.02674 0.000099 -0.012031 -0.006189
1.69755 10.87690 9.74771 0.004648 -0.000512 -0.000512
1.02839 12.04483 10.09993 0.009038 0.006120 0.003812
1.73379 13.12016 10.64641 -0.005346 0.020932 0.010303
3.06171 12.92354 11.03899 -0.012010 -0.008966 -0.003412
3.71819 11.72645 10.75595 -0.002219 -0.009406 -0.005563
1.50183 3.63559 10.05063 0.000160 0.000430 0.003048
0.10214 3.05950 10.21410 0.011161 -0.003104 -0.023998
12.57400 3.57902 9.22788 -0.010634 0.004311 -0.001106
12.96905 4.27632 8.13793 -0.001581 -0.003162 -0.004529
0.90595 4.49839 7.85201 -0.002311 -0.003912 0.001796
1.86507 4.16451 8.74521 0.004068 -0.007426 -0.005498
11.07588 5.82791 7.92320 -0.001497 -0.005162 0.004977
10.86712 6.95057 7.00669 -0.003257 0.010632 0.001189
11.51023 6.66435 5.79341 -0.007252 0.003003 0.009098
12.29745 5.42021 5.98154 0.004254 -0.008095 -0.000971
11.38496 7.49098 4.67976 -0.002208 0.008889 -0.002353
10.62877 8.63813 4.89809 -0.002650 0.000687 -0.001955
10.10866 8.96988 6.15132 -0.001426 0.008574 -0.017781
10.18608 8.13341 7.25131 0.004763 -0.012050 0.003066
9.33363 10.21853 6.03043 -0.001094 0.002284 -0.003262
10.09736 9.62527 3.92232 -0.003886 0.001468 0.007015
8.61154 11.65106 4.15020 0.000948 -0.016647 -0.005584
7.81496 11.53527 3.00700 0.007753 -0.003285 0.004560
7.01939 12.60445 2.59561 0.001695 -0.008856 -0.007727
7.02370 0.38864 3.34111 -0.010934 0.019368 -0.006922
7.86244 0.51611 4.45390 -0.006208 0.008176 -0.001006
8.65819 12.86107 4.85361 -0.000538 -0.002876 -0.003008
5.57511 1.74173 1.94044 0.010009 -0.007720 -0.002522
4.38559 2.46823 2.04333 0.009193 -0.006970 -0.003945
3.74032 2.86890 0.87637 -0.001139 -0.000294 0.002281
4.26185 2.53998 13.09244 0.002886 0.000077 0.008123
5.44890 1.81265 13.01402 0.007084 -0.009635 0.000911
6.12560 1.42075 0.69752 -0.004024 -0.000102 0.001575
12.04905 6.84302 10.95953 0.001368 0.003150 0.001041
3.40188 8.43690 1.83132 -0.010308 -0.008697 -0.013287
6.19655 2.14166 8.83404 -0.002530 -0.003011 -0.000638
8.39904 7.42421 12.37927 0.010049 0.004990 -0.003666
13.40352 12.94995 4.39554 -0.002750 -0.002130 0.002943
12.28323 1.04908 10.90183 -0.003856 0.003835 0.000107
6.70666 5.59995 4.87972 -0.008355 -0.002212 0.001478
3.76514 9.60087 9.49088 -0.000305 0.003262 0.001674
12.04403 4.99251 7.32926 0.000418 0.002697 0.002669
9.30811 10.53426 4.66892 0.000988 0.001058 -0.006530
3.77565 11.03265 6.71934 -0.008514 -0.009453 0.011574
12.15224 4.83219 12.12654 -0.003678 -0.009226 0.006145
12.53708 8.93362 10.06580 -0.002859 0.007177 -0.004910
3.09174 6.19117 2.44316 -0.001659 -0.007910 0.009994
3.33662 10.43356 0.59386 0.002844 0.006840 0.003572
12.28105 11.43093 12.63246 -0.004335 -0.010011 -0.011145
7.74368 1.02854 10.20831 0.000985 -0.006107 0.006774
4.81675 3.82007 7.96861 0.002447 0.004056 0.004201
9.74991 5.72416 13.30223 0.001025 -0.001346 -0.002444
6.48773 8.40723 11.41537 0.001106 -0.000593 -0.007029
10.94031 2.75696 2.61626 0.002025 -0.003654 0.000852
11.95127 11.22641 5.04409 -0.002219 -0.000888 -0.002887
1.52830 1.26404 4.58576 0.000311 -0.001616 0.005787
10.33807 13.27053 10.29117 -0.000508 -0.000430 0.000254
2.26799 3.71917 11.01713 -0.000768 -0.000902 -0.008739
1.23431 1.00522 10.85138 0.001847 0.001347 0.000825
4.69887 4.39294 5.09787 -0.004882 -0.000124 0.002362
8.16859 7.41193 4.86653 0.002042 0.002477 -0.001121
2.02680 8.03299 9.16436 -0.007992 -0.006868 -0.005271
5.93183 10.54054 9.39123 -0.001390 0.002316 -0.002964
6.19685 1.46054 3.14426 0.002628 0.005812 0.008310
10.52562 5.62487 9.00423 -0.004286 -0.003158 -0.000018
13.04693 4.85499 5.20472 -0.000622 0.003096 -0.007268
8.77989 10.83522 6.93754 -0.004264 0.001225 0.004964
10.24003 9.64920 2.71476 0.001337 -0.003562 0.003273
1.35405 9.86077 11.91371 -0.000389 -0.003543 -0.001870
1.02557 5.22277 0.47914 -0.002274 -0.004701 0.005290
5.23346 10.30394 2.41647 -0.001489 -0.000910 0.001291
5.38375 11.56196 4.55326 0.004089 -0.000792 -0.002687
2.19677 9.15724 6.17967 0.006529 0.006040 -0.003821
2.05841 7.88994 4.04377 -0.003837 0.001691 0.003009
6.49114 11.49341 6.69896 -0.000080 0.001148 -0.001575
7.52226 0.08000 7.70493 -0.006767 -0.007662 0.003426
3.61893 1.72716 8.50631 0.004901 -0.013410 0.004144
2.58096 13.08198 7.51167 0.012110 0.003773 -0.000760
5.38107 6.18519 9.68842 0.004659 0.000227 -0.003212
8.92297 3.27961 11.88354 0.002732 0.003680 0.004505
10.28523 7.67741 0.79258 -0.003070 -0.001418 0.000321
12.04367 9.40096 0.84916 -0.003994 -0.004162 -0.001991
10.17733 11.43586 11.01808 0.007764 0.004388 -0.007366
8.42646 9.70089 10.92569 0.004029 0.006178 -0.008609
1.27303 11.79388 0.10435 0.004430 -0.000838 -0.003450
1.83014 12.47536 2.42851 0.011788 -0.002877 0.000637
11.09455 13.00769 3.24437 0.003660 -0.000690 0.000035
10.53977 12.22748 0.96831 0.008034 0.001517 0.001553
1.49874 1.81748 7.61778 -0.006010 -0.007021 0.000208
10.91994 12.17318 7.69768 -0.004572 -0.005374 -0.001931
9.80730 1.09958 11.94341 0.004739 -0.003345 -0.004569
9.16662 1.86914 0.71924 0.004663 -0.000070 -0.006443
13.29057 2.66268 1.64608 -0.001561 0.001196 -0.003499
0.48770 1.84069 12.88553 0.004182 0.000653 0.000559
8.97369 4.04013 1.17702 -0.003723 -0.000119 0.016525
7.04943 5.21029 2.21640 -0.007320 0.002417 -0.004836
8.49007 4.12482 6.11975 -0.002120 0.002741 0.000496
10.40117 2.89583 5.07065 -0.004607 0.007238 0.000576
7.25717 9.05588 7.22138 0.004030 0.001889 -0.005412
3.13379 6.11248 7.14932 -0.003732 -0.003054 -0.001352
1.12444 10.07684 9.28704 -0.004127 -0.004358 -0.006907
13.43042 12.07153 9.93629 -0.000746 -0.001548 -0.001113
3.58821 0.32141 11.55754 0.003256 0.007234 0.004118
4.75662 11.60182 11.05031 -0.001916 0.007814 0.007432
13.24666 3.35797 11.22505 -0.002850 0.001911 0.011614
11.51772 3.41566 9.43710 0.007149 -0.003871 0.002645
1.17484 4.96530 6.90439 0.001253 0.001175 -0.008858
2.91728 4.37862 8.56196 -0.000534 -0.002949 -0.007418
11.81788 7.24299 3.71020 -0.003321 -0.003295 -0.003857
9.73830 8.37864 8.21447 -0.004189 -0.002040 0.005734
7.79499 10.59564 2.45561 -0.006155 -0.000477 -0.001404
6.36401 12.48787 1.73355 0.004044 0.003927 0.008259
7.84763 1.45225 5.00737 -0.004945 0.009742 -0.000552
9.29068 12.95454 5.73424 -0.007038 0.009277 -0.000941
3.99970 2.72289 3.03109 -0.000358 0.003005 0.011038
2.82047 3.45047 0.95151 -0.004629 0.005427 0.004718
5.86579 1.52950 12.04735 -0.003131 -0.002144 0.002033
7.06425 0.87401 0.62138 0.004285 -0.006223 0.000157
11.26787 6.59031 10.34557 0.004517 -0.000421 0.002797
3.73950 2.85611 12.19186 -0.004888 -0.000146 0.001787
-----------------------------------------------------------------------------------
total drift: -0.015609 -0.031421 0.024652
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4245536934 eV
energy without entropy= -1428.4724302944 energy(sigma->0) = -1428.44051256
d Force = 0.1411170E-03[ 0.705E-04, 0.212E-03] d Energy = 0.1838140E-03-0.427E-04
d Force =-0.3462808E-01[-0.343E-01,-0.349E-01] d Ewald =-0.3462833E-01 0.244E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.3461188E-05 (-0.2548992E-02)
number of electron 692.0000011 magnetization
augmentation part 29.5174765 magnetization
free energy = -0.142842454992E+04 energy without entropy= -0.142847242496E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.4317459E-04 (-0.5364789E-04)
number of electron 692.0000011 magnetization
augmentation part 29.5173173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9568
0.9568
free energy = -0.142842459309E+04 energy without entropy= -0.142847246031E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) : 0.2969515E-05 (-0.1113692E-05)
number of electron 692.0000011 magnetization
augmentation part 29.5173173 magnetization
free energy = -0.142842459012E+04 energy without entropy= -0.142847246393E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1035 2 -55.1901 3 -55.2087 4 -57.1260 5 -55.0477
6 -55.2558 7 -55.2714 8 -55.1574 9 -57.1947 10 -57.2185
11 -55.3139 12 -54.3940 13 -54.2771 14 -55.8303 15 -54.3352
16 -54.4472 17 -55.6420 18 -54.2217 19 -54.3181 20 -55.3582
21 -54.3739 22 -54.2097 23 -57.3770 24 -55.4891 25 -55.4863
26 -57.4227 27 -55.3900 28 -55.4969 29 -55.4615 30 -55.3084
31 -57.3530 32 -57.4042 33 -55.2745 34 -54.0773 35 -54.0315
36 -55.3928 37 -53.8452 38 -54.1066 39 -55.5329 40 -54.1013
41 -54.2683 42 -55.2160 43 -54.2275 44 -54.0841 45 -57.2674
46 -55.2935 47 -55.3735 48 -57.2580 49 -55.2405 50 -55.4475
51 -55.2135 52 -55.1601 53 -56.9032 54 -57.4604 55 -55.3332
56 -54.1623 57 -54.2519 58 -55.6570 59 -54.1371 60 -54.2314
61 -55.9369 62 -54.3391 63 -54.5165 64 -55.3606 65 -54.6272
66 -54.4709 67 -57.1766 68 -55.3491 69 -55.3514 70 -57.2377
71 -55.1935 72 -55.2957 73 -55.3403 74 -55.2723 75 -57.2821
76 -57.1309 77 -55.2653 78 -54.1311 79 -54.1860 80 -55.7117
81 -54.0960 82 -54.1479 83 -56.4174 84 -54.9877 85 -54.9777
86 -56.0005 87 -55.1487 88 -54.5896 89 -57.8278 90 -55.5583
91 -55.5681 92 -57.6806 93 -55.3750 94 -55.4018 95 -55.3809
96 -55.3603 97 -57.3054 98 -57.2524 99 -55.3997 100 -54.4972
101 -54.3841 102 -55.8158 103 -54.2666 104 -54.4764 105 -55.4134
106 -53.7395 107 -53.8038 108 -53.6031 109 -53.9321 110 -54.0002
111 -70.2304 112 -70.5698 113 -70.8602 114 -70.8195 115 -70.6476
116 -70.5288 117 -70.5498 118 -70.6510 119 -71.1465 120 -70.7550
121 -77.2293 122 -75.7972 123 -75.7713 124 -75.8989 125 -75.9584
126 -76.8207 127 -76.0527 128 -76.1434 129 -76.0979 130 -76.1093
131 -77.2623 132 -76.0485 133 -75.8926 134 -75.4881 135 -75.7252
136 -77.1622 137 -75.8096 138 -75.9764 139 -75.9717 140 -75.8422
141 -77.0763 142 -76.6550 143 -76.4050 144 -76.0216 145 -75.9450
146 -37.9102 147 -38.0688 148 -37.5807 149 -37.5896 150 -37.7153
151 -37.7270 152 -37.4508 153 -37.4646 154 -37.7123 155 -37.6146
156 -38.3673 157 -38.1708 158 -37.2360 159 -37.3743 160 -36.9293
161 -37.2478 162 -37.2939 163 -37.3848 164 -37.5352 165 -37.3952
166 -38.2445 167 -38.0802 168 -37.2013 169 -37.6771 170 -37.3713
171 -37.3996 172 -37.5721 173 -37.6828 174 -37.9960 175 -37.8264
176 -38.1415 177 -38.2281 178 -37.2359 179 -37.6433 180 -37.3359
181 -37.1617 182 -37.8382 183 -38.0625 184 -38.1524 185 -37.7147
186 -38.2914 187 -38.3289 188 -37.6594 189 -37.6975 190 -37.5565
191 -37.7740 192 -36.8316 193 -37.0012 194 -37.2909 195 -37.5320
196 -39.8104 197 -36.7718
E-fermi : -0.3407 XC(G=0): -7.3936 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9494 2.00000
2 -22.6520 2.00000
3 -22.6321 2.00000
4 -22.5859 2.00000
5 -22.5823 2.00000
6 -22.5304 2.00000
7 -22.5035 2.00000
8 -22.4917 2.00000
9 -22.4225 2.00000
10 -22.3980 2.00000
11 -22.3567 2.00000
12 -22.3540 2.00000
13 -22.3119 2.00000
14 -22.2421 2.00000
15 -22.1829 2.00000
16 -22.0566 2.00000
17 -22.0387 2.00000
18 -21.9343 2.00000
19 -21.8817 2.00000
20 -21.8515 2.00000
21 -21.8395 2.00000
22 -21.8158 2.00000
23 -21.7570 2.00000
24 -21.6968 2.00000
25 -21.4610 2.00000
26 -20.2421 2.00000
27 -19.9085 2.00000
28 -19.8434 2.00000
29 -19.8337 2.00000
30 -19.7315 2.00000
31 -19.6937 2.00000
32 -19.6880 2.00000
33 -19.6584 2.00000
34 -19.6162 2.00000
35 -19.3405 2.00000
36 -18.1264 2.00000
37 -18.0594 2.00000
38 -17.9320 2.00000
39 -17.8975 2.00000
40 -17.7054 2.00000
41 -17.2444 2.00000
42 -17.0897 2.00000
43 -17.0729 2.00000
44 -16.9318 2.00000
45 -16.8583 2.00000
46 -16.8015 2.00000
47 -16.7262 2.00000
48 -16.6464 2.00000
49 -16.5483 2.00000
50 -16.3536 2.00000
51 -15.9793 2.00000
52 -15.9099 2.00000
53 -15.8184 2.00000
54 -15.7088 2.00000
55 -15.5764 2.00000
56 -15.3212 2.00000
57 -15.2382 2.00000
58 -15.2103 2.00000
59 -15.0371 2.00000
60 -14.9624 2.00000
61 -14.9470 2.00000
62 -14.7384 2.00000
63 -14.7060 2.00000
64 -14.6776 2.00000
65 -14.3795 2.00000
66 -14.2904 2.00000
67 -14.2483 2.00000
68 -14.1795 2.00000
69 -14.1518 2.00000
70 -14.1306 2.00000
71 -14.0414 2.00000
72 -13.9861 2.00000
73 -13.9415 2.00000
74 -13.9331 2.00000
75 -13.8831 2.00000
76 -13.8233 2.00000
77 -13.6650 2.00000
78 -13.5928 2.00000
79 -13.4454 2.00000
80 -13.3345 2.00000
81 -12.9980 2.00000
82 -12.8744 2.00000
83 -12.8474 2.00000
84 -12.7440 2.00000
85 -12.6138 2.00000
86 -12.5229 2.00000
87 -12.5101 2.00000
88 -12.4574 2.00000
89 -12.4011 2.00000
90 -12.2411 2.00000
91 -12.1299 2.00000
92 -11.9597 2.00000
93 -11.9230 2.00000
94 -11.6956 2.00000
95 -11.6659 2.00000
96 -11.5729 2.00000
97 -11.4195 2.00000
98 -11.4053 2.00000
99 -11.2739 2.00000
100 -11.1649 2.00000
101 -11.1276 2.00000
102 -11.0246 2.00000
103 -10.9970 2.00000
104 -10.9534 2.00000
105 -10.9324 2.00000
106 -10.8526 2.00000
107 -10.7914 2.00000
108 -10.6444 2.00000
109 -10.6095 2.00000
110 -10.5236 2.00000
111 -10.5001 2.00000
112 -10.4818 2.00000
113 -10.3735 2.00000
114 -10.3313 2.00000
115 -10.2894 2.00000
116 -10.2284 2.00000
117 -10.2200 2.00000
118 -10.1588 2.00000
119 -10.1341 2.00000
120 -10.0571 2.00000
121 -10.0082 2.00000
122 -9.9611 2.00000
123 -9.8743 2.00000
124 -9.7518 2.00000
125 -9.6661 2.00000
126 -9.5260 2.00000
127 -9.4236 2.00000
128 -9.3696 2.00000
129 -9.2798 2.00000
130 -9.1704 2.00000
131 -9.1313 2.00000
132 -9.0707 2.00000
133 -9.0538 2.00000
134 -8.9971 2.00000
135 -8.9046 2.00000
136 -8.8134 2.00000
137 -8.7709 2.00000
138 -8.7544 2.00000
139 -8.7389 2.00000
140 -8.6607 2.00000
141 -8.6512 2.00000
142 -8.4227 2.00000
143 -8.3567 2.00000
144 -8.3057 2.00000
145 -8.2363 2.00000
146 -8.0981 2.00000
147 -8.0619 2.00000
148 -8.0345 2.00000
149 -7.9731 2.00000
150 -7.8645 2.00000
151 -7.8188 2.00000
152 -7.8027 2.00000
153 -7.7519 2.00000
154 -7.7403 2.00000
155 -7.6711 2.00000
156 -7.6259 2.00000
157 -7.5823 2.00000
158 -7.5265 2.00000
159 -7.4856 2.00000
160 -7.3801 2.00000
161 -7.3456 2.00000
162 -7.3007 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3856.64818 -55.89053 -2951.19475 -191.02891 2253.92141 1115.13786
Hartree 5950.93375 9564.75968 6522.13137 -323.92742 1151.09393 204.39701
E(xc) -2772.88551 -2775.04760 -2772.41404 1.05683 5.77780 4.88322
Local -10732.18147-18244.02090-12265.00414 543.33477 -3333.80870 -1239.71780
n-local -1260.21690 -1259.01039 -1258.57149 -8.15656 -0.11394 -5.08610
augment 137.01624 139.31532 140.79315 -0.40801 2.29553 0.21926
Kinetic 11610.59357 11711.83825 11662.60466 -19.66518 -80.35624 -75.81953
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.5709515 -13.2386211 -16.8376917 1.2055304 -1.1902110 4.0139156
in kB -12.2334055 -8.7207928 -11.0916401 0.7941296 -0.7840381 2.6441218
external PRESSURE = -10.6819462 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.372E+02 0.288E+02 -.383E+02 0.412E+02 -.314E+02 0.415E+02 -.399E+01 0.264E+01 -.320E+01 0.743E-04 -.121E-03 -.694E-05
-.407E+02 -.251E+02 -.987E+01 0.455E+02 0.287E+02 0.998E+01 -.474E+01 -.359E+01 -.117E+00 -.221E-04 -.139E-04 0.169E-03
0.556E+02 0.316E+02 0.188E+02 -.604E+02 -.349E+02 -.189E+02 0.487E+01 0.337E+01 0.121E+00 0.173E-04 -.799E-04 0.135E-04
0.413E+02 0.308E+02 0.393E+02 -.445E+02 -.353E+02 -.417E+02 0.322E+01 0.444E+01 0.245E+01 -.973E-04 -.326E-04 -.255E-03
0.479E+02 0.295E+02 0.119E+02 -.538E+02 -.296E+02 -.128E+02 0.589E+01 0.149E-01 0.851E+00 -.333E-03 0.211E-05 0.587E-05
-.455E+02 -.328E+02 -.475E+02 0.483E+02 0.371E+02 0.503E+02 -.281E+01 -.427E+01 -.281E+01 0.274E-04 0.274E-03 -.415E-03
-.680E+02 -.677E+01 -.523E+02 0.737E+02 0.608E+01 0.538E+02 -.575E+01 0.701E+00 -.156E+01 0.344E-03 0.664E-03 -.213E-03
0.569E+01 -.260E+02 -.576E+02 -.738E+01 0.277E+02 0.629E+02 0.169E+01 -.165E+01 -.520E+01 0.115E-04 -.289E-03 -.150E-03
0.733E+02 0.114E+02 -.481E+00 -.790E+02 -.121E+02 0.164E+01 0.573E+01 0.780E+00 -.116E+01 0.138E-03 -.242E-03 -.486E-04
-.335E+02 -.267E+02 0.657E+02 0.350E+02 0.291E+02 -.709E+02 -.150E+01 -.243E+01 0.519E+01 -.131E-03 0.477E-03 0.112E-03
-.412E+02 -.180E+02 0.143E+02 0.470E+02 0.191E+02 -.153E+02 -.576E+01 -.110E+01 0.101E+01 0.276E-03 0.312E-03 0.411E-03
-.406E+02 0.213E+02 0.632E+02 0.430E+02 -.226E+02 -.685E+02 -.232E+01 0.135E+01 0.525E+01 0.410E-03 0.218E-03 0.361E-03
0.242E+02 -.179E+02 -.570E+02 -.266E+02 0.193E+02 0.622E+02 0.239E+01 -.138E+01 -.523E+01 0.228E-03 0.564E-04 -.222E-04
0.226E+02 0.496E+02 0.548E+02 -.227E+02 -.547E+02 -.578E+02 0.440E-01 0.504E+01 0.299E+01 0.391E-04 -.910E-04 -.218E-03
0.378E+02 0.218E+02 0.611E+02 -.414E+02 -.224E+02 -.657E+02 0.352E+01 0.638E+00 0.463E+01 0.129E-03 -.593E-03 -.299E-03
0.573E-01 -.454E+02 -.374E+02 -.173E+00 0.504E+02 0.403E+02 0.110E+00 -.507E+01 -.295E+01 0.149E-03 0.164E-03 0.215E-03
-.279E+02 -.337E+02 -.466E+02 0.312E+02 0.342E+02 0.514E+02 -.335E+01 -.486E+00 -.477E+01 0.372E-03 -.173E-03 0.850E-04
0.379E+02 -.156E+02 -.442E+02 -.400E+02 0.170E+02 0.496E+02 0.208E+01 -.140E+01 -.535E+01 -.374E-03 -.330E-03 0.326E-03
0.438E+02 -.287E+02 -.178E+02 -.486E+02 0.318E+02 0.182E+02 0.484E+01 -.309E+01 -.420E+00 -.334E-03 0.499E-04 -.283E-04
-.144E+02 0.263E+02 0.247E+02 0.166E+02 -.278E+02 -.297E+02 -.221E+01 0.154E+01 0.507E+01 0.434E-03 0.772E-06 -.214E-03
-.400E+02 0.359E+02 0.206E+02 0.450E+02 -.389E+02 -.211E+02 -.496E+01 0.291E+01 0.465E+00 0.276E-03 -.225E-03 -.146E-03
0.565E+02 0.234E+01 0.321E+02 -.621E+02 -.419E+01 -.364E+02 0.556E+01 0.184E+01 0.434E+01 -.789E-04 0.221E-03 -.410E-03
0.903E+01 -.174E+02 0.176E+02 -.120E+02 0.192E+02 -.224E+02 0.292E+01 -.178E+01 0.487E+01 0.150E-03 0.225E-03 -.455E-03
-----------------------------------------------------------------------------------------------
0.876E+01 0.576E+01 0.606E+02 -.260E-11 -.629E-12 -.348E-12 -.878E+01 -.581E+01 -.606E+02 0.654E-02 0.946E-02 -.834E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58389 5.95057 11.87829 0.001327 -0.010101 0.010369
0.28496 6.64247 12.47307 -0.011689 0.002920 -0.006988
0.37956 7.91426 11.88996 0.004312 -0.001396 0.008059
12.77170 8.03184 10.85809 -0.001576 -0.002311 -0.002592
1.30884 8.85354 12.32204 -0.002569 -0.003191 -0.000624
2.12227 8.43547 13.36827 0.015968 0.005327 0.016524
2.04211 7.15398 0.46095 -0.006326 -0.012289 -0.001436
1.12566 6.20641 0.02066 0.011664 0.005527 0.009683
2.89538 7.12062 1.67574 -0.008439 -0.000986 0.002554
3.02349 9.26222 0.73642 -0.014419 -0.014290 -0.012287
3.65618 9.01324 3.10620 0.003653 0.002107 0.002387
4.59219 10.03446 3.25303 0.001547 0.004132 0.004505
4.67319 10.74370 4.45221 -0.005529 0.005206 0.017904
3.81346 10.40975 5.49732 -0.001228 -0.012100 -0.018083
2.87969 9.37436 5.35760 0.014790 0.017582 -0.007207
2.80170 8.67740 4.16557 -0.006835 0.005945 0.017211
4.46251 12.20218 7.02223 0.000773 0.008716 -0.002864
5.85102 12.30015 7.04857 0.010550 0.019027 0.003010
6.43796 0.02446 7.62085 0.000762 -0.006298 0.002678
5.63145 1.03326 8.14895 0.006473 -0.010714 0.003004
4.23851 0.94139 8.07950 -0.017709 0.018606 0.015217
3.65876 13.22426 7.51376 0.005276 0.004643 0.000182
7.17697 2.04830 9.85676 -0.002346 0.010701 0.000486
7.29763 3.41808 10.42726 -0.010803 -0.008978 -0.012670
6.34540 4.23492 9.80961 0.009508 0.024385 0.017675
5.66719 3.44220 8.76357 -0.008737 -0.006235 -0.011716
6.13894 5.56479 10.16405 -0.015325 -0.014357 -0.025865
7.00576 6.04393 11.13663 0.022132 0.015975 0.028511
7.98080 5.23564 11.72726 -0.012914 -0.022146 -0.008543
8.15023 3.89117 11.41766 0.006110 0.003670 0.017778
8.83244 6.08638 12.58321 0.021391 0.014992 0.017597
7.19861 7.43578 11.62482 -0.003717 0.013087 -0.007242
9.26859 8.53892 12.55993 0.000894 -0.004331 -0.002282
10.27162 8.47943 0.06266 -0.005351 -0.001401 0.007198
11.27016 9.44326 0.08400 -0.011571 0.003186 -0.011558
11.24758 10.49004 12.63711 0.018776 0.016342 0.002189
10.21570 10.59292 11.70446 0.010745 -0.008619 0.010339
9.22763 9.61502 11.65890 0.005487 -0.004779 0.012076
12.60636 11.92291 0.41954 0.001440 0.001952 0.000446
0.47431 12.05102 0.79908 -0.000398 0.002432 0.006455
0.78962 12.44304 2.10623 -0.011100 -0.004912 -0.008033
13.22725 12.73892 2.99651 0.004728 0.004312 -0.002224
11.89437 12.71725 2.56318 -0.001698 -0.001250 0.000619
11.57888 12.29519 1.28840 0.001304 0.003969 0.003252
12.56459 12.25717 5.28736 0.004516 0.003480 -0.008661
12.61696 12.97048 6.56796 0.009978 0.003048 -0.014766
0.20701 0.47969 6.50773 -0.006870 -0.005178 0.010499
0.69372 0.53187 5.08512 0.015485 0.004237 -0.014503
0.62936 1.16235 7.64530 0.017727 0.008784 -0.003118
13.32732 0.96069 8.79234 -0.008277 0.005806 -0.009854
12.15697 0.20746 8.76068 -0.005830 -0.001507 0.001696
11.78855 12.83335 7.66937 -0.000025 0.010688 0.011087
11.45527 0.31778 10.05050 0.009010 0.005769 0.005769
0.05331 1.48597 10.20789 0.001298 -0.011377 0.010992
11.92437 1.46443 12.21798 0.003481 -0.008490 -0.013297
10.57541 1.47253 12.61850 -0.004192 -0.000838 0.000812
10.21334 1.91347 0.41916 -0.002770 0.001603 0.004929
11.18645 2.38046 1.30401 -0.000491 -0.000999 0.003348
12.53105 2.34775 0.92860 -0.002241 0.000953 0.001395
12.90106 1.88065 13.14180 0.001496 0.003567 0.007817
9.79033 3.36865 3.06141 -0.005944 0.004535 -0.003101
8.84027 4.00457 2.25506 0.000147 -0.001460 -0.008194
7.76843 4.68083 2.84275 0.002313 -0.006438 -0.002366
7.63610 4.72454 4.22843 -0.003442 0.006393 -0.001869
8.58321 4.07468 5.03242 0.003267 -0.004648 -0.006092
9.64961 3.39545 4.45700 0.005960 -0.005116 -0.005550
5.39616 5.34247 5.38763 0.015482 0.003728 -0.009822
5.12110 6.48006 6.33834 0.009580 -0.006123 -0.017730
6.23099 7.33331 6.33375 0.004241 0.009265 -0.001423
7.17287 6.85087 5.30343 0.008458 -0.006441 -0.012296
6.38236 8.40615 7.20855 0.001094 -0.015514 -0.019826
5.31540 8.60628 8.07066 -0.018729 0.010513 0.023338
4.16027 7.82294 8.02700 -0.002440 -0.014568 -0.010681
4.03010 6.72774 7.17033 -0.016825 0.008475 0.018829
3.16309 8.43725 8.94714 -0.001610 0.006407 0.005871
5.12043 9.69901 9.05204 -0.015102 -0.003545 0.001377
3.05946 10.72157 10.02674 0.002132 -0.013496 -0.006338
1.69749 10.87680 9.74773 0.002768 -0.002451 -0.001114
1.02839 12.04475 10.09990 0.010236 0.005984 0.003941
1.73384 13.11997 10.64640 -0.006919 0.023246 0.010986
3.06170 12.92328 11.03912 -0.012211 -0.009140 -0.002433
3.71807 11.72619 10.75604 -0.002086 -0.011038 -0.004561
1.50187 3.63558 10.05043 -0.000245 0.000641 0.002775
0.10220 3.05955 10.21405 0.010899 -0.004292 -0.024606
12.57403 3.57899 9.22783 -0.013001 0.005257 -0.001068
12.96898 4.27627 8.13784 0.001594 -0.002679 -0.005777
0.90599 4.49824 7.85178 -0.005912 -0.004885 0.001649
1.86510 4.16438 8.74497 0.001761 -0.009089 -0.006902
11.07583 5.82791 7.92309 -0.004472 -0.006867 0.013122
10.86692 6.95053 7.00665 -0.002354 0.010488 -0.002980
11.50996 6.66432 5.79328 -0.007332 0.001337 0.012092
12.29722 5.42023 5.98141 0.005913 -0.012194 -0.000597
11.38472 7.49098 4.67970 -0.002428 0.008837 -0.005739
10.62857 8.63814 4.89808 -0.002706 0.000678 -0.003488
10.10848 8.96987 6.15135 -0.000534 0.009374 -0.023668
10.18595 8.13343 7.25121 0.003809 -0.015421 0.007883
9.33359 10.21849 6.03046 -0.005576 0.008869 0.000627
10.09729 9.62538 3.92224 -0.006323 0.002342 0.015858
8.61150 11.65122 4.15029 0.000796 -0.017381 -0.004358
7.81492 11.53540 3.00715 0.007482 -0.004771 0.003535
7.01930 12.60455 2.59574 0.003389 -0.009338 -0.006552
7.02373 0.38869 3.34120 -0.013548 0.022141 -0.008364
7.86242 0.51621 4.45400 -0.007606 0.009081 -0.003590
8.65811 12.86125 4.85366 0.000770 -0.007284 -0.003186
5.57506 1.74186 1.94047 0.011745 -0.008182 -0.006761
4.38562 2.46848 2.04333 0.010742 -0.007350 -0.004156
3.74027 2.86902 0.87639 0.000901 -0.001154 0.001783
4.26164 2.53995 13.09248 0.004371 -0.000661 0.007595
5.44871 1.81265 13.01402 0.005753 -0.009253 0.002229
6.12550 1.42082 0.69746 -0.004558 -0.000072 0.005302
12.04892 6.84292 10.95968 0.000959 0.002804 0.001880
3.40176 8.43675 1.83136 -0.008737 -0.008045 -0.009120
6.19658 2.14171 8.83431 -0.003059 -0.003348 -0.000233
8.39911 7.42435 12.37926 0.010617 0.005590 -0.003966
13.40380 12.94992 4.39551 -0.002376 -0.001638 0.004957
12.28331 1.04903 10.90190 -0.002380 0.004955 -0.003121
6.70656 5.60006 4.87951 -0.014775 -0.006116 0.001993
3.76505 9.60066 9.49085 -0.002685 0.004441 0.002933
12.04392 4.99250 7.32927 0.000743 0.004650 -0.001645
9.30799 10.53436 4.66902 0.002770 -0.000284 -0.008346
3.77568 11.03288 6.71939 -0.009858 -0.012404 0.008249
12.15209 4.83203 12.12662 -0.003740 -0.006743 0.005593
12.53709 8.93339 10.06578 -0.003435 0.007580 -0.007054
3.09174 6.19106 2.44319 -0.000998 -0.010975 0.012577
3.33683 10.43320 0.59368 0.007245 0.012444 0.001922
12.28130 11.43091 12.63250 -0.002834 -0.009449 -0.012222
7.74346 1.02857 10.20874 0.000950 -0.008212 0.010603
4.81704 3.82007 7.96846 0.003896 0.005024 0.003314
9.74984 5.72432 13.30248 -0.004210 0.000233 -0.004881
6.48791 8.40748 11.41537 0.004325 -0.004369 -0.006911
10.94025 2.75695 2.61628 0.002943 -0.003888 0.001322
11.95136 11.22654 5.04400 -0.002874 -0.001787 -0.003034
1.52871 1.26388 4.58581 -0.000078 -0.005384 0.008188
10.33816 13.27069 10.29101 -0.005047 -0.001490 0.000479
2.26806 3.71926 11.01686 0.001248 -0.000670 -0.007364
1.23439 1.00504 10.85133 0.002292 0.003658 0.001134
4.69869 4.39295 5.09766 -0.005004 0.002082 0.001301
8.16838 7.41189 4.86637 0.002288 0.004632 -0.002318
2.02677 8.03273 9.16442 -0.009080 -0.008649 -0.004400
5.93165 10.54037 9.39123 0.002301 0.005771 -0.001369
6.19692 1.46067 3.14417 0.003839 0.006210 0.011722
10.52566 5.62495 9.00429 -0.002389 -0.001771 -0.004226
13.04669 4.85485 5.20464 -0.003728 0.004181 -0.006761
8.77992 10.83532 6.93764 -0.001547 -0.001609 0.001871
10.23993 9.64951 2.71477 0.002280 -0.002798 -0.001034
1.35409 9.86048 11.91360 -0.000361 -0.003364 -0.001986
1.02537 5.22267 0.47938 -0.002810 -0.004777 0.004905
5.23344 10.30368 2.41663 0.000305 -0.000480 -0.001727
5.38381 11.56193 4.55326 0.002196 -0.003439 -0.003882
2.19661 9.15744 6.17971 0.007264 0.006214 -0.005222
2.05838 7.89003 4.04388 -0.005576 0.000059 0.002520
6.49108 11.49355 6.69903 0.002232 -0.001710 -0.002509
7.52228 0.08011 7.70508 -0.008394 -0.008004 0.003561
3.61908 1.72729 8.50654 0.006278 -0.016955 0.002783
2.58107 13.08207 7.51190 0.010607 0.003129 -0.000818
5.38119 6.18523 9.68818 0.006873 -0.000285 -0.001653
8.92271 3.27971 11.88405 0.001658 0.004277 0.003712
10.28522 7.67762 0.79255 -0.002845 -0.000715 0.000289
12.04361 9.40122 0.84929 -0.002456 -0.004320 -0.000888
10.17771 11.43583 11.01796 0.007973 0.006208 -0.009375
8.42692 9.70092 10.92544 0.002823 0.006574 -0.009871
1.27344 11.79388 0.10434 0.005303 -0.001034 -0.004348
1.83041 12.47545 2.42848 0.014852 -0.002928 0.001455
11.09492 13.00780 3.24425 0.003012 -0.000373 0.000725
10.54012 12.22760 0.96819 0.008025 0.001597 0.001382
1.49897 1.81730 7.61784 -0.006197 -0.007284 0.000378
10.91989 12.17342 7.69749 -0.004997 -0.005885 -0.001939
9.80739 1.09958 11.94343 0.004933 -0.003403 -0.004519
9.16671 1.86895 0.71933 0.006198 0.000017 -0.006986
13.29061 2.66264 1.64610 -0.001483 0.001235 -0.003596
0.48771 1.84072 12.88557 0.005070 0.000572 0.000257
8.97360 4.03999 1.17695 -0.003489 -0.000198 0.017248
7.04932 5.21022 2.21627 -0.006820 0.002009 -0.004682
8.48998 4.12505 6.11964 -0.002059 0.002700 0.001750
10.40110 2.89598 5.07069 -0.004257 0.007279 0.000715
7.25708 9.05578 7.22122 0.003708 0.002303 -0.004988
3.13360 6.11248 7.14927 -0.002890 -0.003016 -0.001776
1.12433 10.07677 9.28711 -0.004192 -0.004589 -0.007174
13.43050 12.07160 9.93621 -0.002494 -0.001800 -0.001374
3.58822 0.32106 11.55778 0.003110 0.007402 0.004207
4.75646 11.60135 11.05044 -0.001584 0.008135 0.007887
13.24671 3.35803 11.22496 -0.002623 0.002334 0.012185
11.51769 3.41587 9.43714 0.008651 -0.004093 0.002752
1.17478 4.96503 6.90407 0.001615 0.000976 -0.008789
2.91724 4.37829 8.56160 0.002153 -0.002459 -0.007715
11.81759 7.24301 3.71002 -0.004215 -0.002883 -0.001660
9.73817 8.37859 8.21439 -0.004208 -0.001778 0.005829
7.79496 10.59574 2.45574 -0.006209 0.000297 -0.000804
6.36398 12.48800 1.73370 0.003057 0.003814 0.007215
7.84764 1.45229 5.00740 -0.005132 0.011969 0.000640
9.29057 12.95455 5.73422 -0.005572 0.010301 0.001531
3.99983 2.72324 3.03103 -0.001069 0.003701 0.012798
2.82053 3.45056 0.95153 -0.007512 0.007401 0.005087
5.86554 1.52945 12.04743 -0.002529 -0.002661 -0.000363
7.06414 0.87402 0.62133 0.003493 -0.005647 0.000053
11.26787 6.59020 10.34576 0.000990 -0.001495 -0.000059
3.73929 2.85598 12.19191 -0.005602 0.000102 0.001361
-----------------------------------------------------------------------------------
total drift: -0.019610 -0.038862 0.023009
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4245901215 eV
energy without entropy= -1428.4724639263 energy(sigma->0) = -1428.44054806
d Force = 0.2800715E-04[ 0.208E-04, 0.352E-04] d Energy = 0.3642814E-04-0.842E-05
d Force =-0.1706537E-01[-0.170E-01,-0.171E-01] d Ewald =-0.1706568E-01 0.309E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2006732E-03 (-0.1157753E-01)
number of electron 692.0000011 magnetization
augmentation part 29.5175885 magnetization
free energy = -0.142842479376E+04 energy without entropy= -0.142847254505E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1805767E-03 (-0.2379097E-03)
number of electron 692.0000011 magnetization
augmentation part 29.5176641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9726
0.9726
free energy = -0.142842497434E+04 energy without entropy= -0.142847275577E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.1480134E-04 (-0.6639925E-05)
number of electron 692.0000011 magnetization
augmentation part 29.5176947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4977
0.9646 2.0307
free energy = -0.142842495954E+04 energy without entropy= -0.142847271447E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 4) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) : 0.2007437E-07 (-0.3634610E-05)
number of electron 692.0000011 magnetization
augmentation part 29.5176947 magnetization
free energy = -0.142842495952E+04 energy without entropy= -0.142847267094E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
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k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3857.37262 -56.18206 -2950.28071 -190.60759 2254.30254 1115.27475
Hartree 5950.54776 9564.16007 6522.95692 -323.80528 1151.28955 204.48635
E(xc) -2772.89664 -2775.05629 -2772.42153 1.05834 5.77824 4.88339
Local -10731.11488-18243.00981-12266.79739 542.83211 -3334.33761 -1239.92950
n-local -1260.23931 -1259.02207 -1258.59519 -8.16316 -0.11427 -5.08837
augment 137.01565 139.31138 140.79408 -0.40914 2.29551 0.21782
Kinetic 11610.72039 11711.78326 11662.67393 -19.67121 -80.37400 -75.80975
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.5220981 -13.1979850 -16.8523453 1.2340648 -1.1600367 4.0346929
in kB -12.2012239 -8.6940242 -11.1012930 0.8129263 -0.7641611 2.6578086
external PRESSURE = -10.6655137 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.472E+02 -.143E+02 -.764E+02 0.508E+02 0.154E+02 0.787E+02 -.356E+01 -.112E+01 -.226E+01 -.124E-02 -.261E-02 0.134E-02
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-----------------------------------------------------------------------------------------------
0.888E+01 0.588E+01 0.606E+02 0.112E-11 0.604E-13 -.220E-12 -.887E+01 -.587E+01 -.606E+02 -.198E-01 -.354E-01 -.106E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58356 5.95021 11.87852 0.001458 -0.010452 0.011871
0.28452 6.64226 12.47318 -0.002657 -0.009090 0.005059
0.37936 7.91381 11.89009 0.000966 0.002810 0.001899
12.77147 8.03144 10.85810 0.001676 0.004336 -0.002982
1.30870 8.85297 12.32194 0.006350 -0.000110 0.007779
2.12224 8.43503 13.36842 0.005501 0.005831 0.004208
2.04169 7.15351 0.46108 0.005944 -0.004106 0.007671
1.12537 6.20615 0.02102 -0.000589 -0.000650 0.000620
2.89516 7.12031 1.67599 -0.012074 -0.007558 -0.001561
3.02347 9.26168 0.73629 -0.010514 -0.003456 -0.012106
3.65602 9.01312 3.10640 -0.000738 -0.004685 -0.008367
4.59207 10.03414 3.25309 0.002134 0.008607 0.010400
4.67303 10.74363 4.45227 0.005410 0.010752 0.008529
3.81332 10.40992 5.49710 0.000807 -0.000085 0.002495
2.87961 9.37485 5.35746 0.001366 0.007808 0.005161
2.80146 8.67756 4.16581 -0.003667 0.004499 0.009625
4.46269 12.20255 7.02237 -0.003313 -0.000395 -0.004000
5.85116 12.30041 7.04887 0.005354 0.012763 -0.001524
6.43789 0.02446 7.62133 0.010171 -0.000612 0.002990
5.63156 1.03322 8.14944 -0.002983 -0.005725 0.005204
4.23843 0.94145 8.08009 -0.000060 0.013627 0.009921
3.65896 13.22435 7.51418 0.004107 0.009995 0.000586
7.17679 2.04853 9.85761 -0.000728 -0.002450 -0.003352
7.29739 3.41825 10.42767 0.002934 -0.001851 0.002072
6.34557 4.23538 9.80985 0.005561 0.001176 0.003942
5.66737 3.44227 8.76355 0.000988 -0.004746 -0.000000
6.13911 5.56489 10.16367 0.000003 0.009526 -0.000219
7.00621 6.04445 11.13679 -0.003031 0.002171 0.003892
7.98074 5.23580 11.72746 -0.006368 -0.002565 0.002418
8.15006 3.89152 11.41842 -0.002123 -0.012390 0.003011
8.83253 6.08685 12.58361 0.010588 0.010020 0.006639
7.19880 7.43614 11.62460 0.004955 0.012494 -0.000717
9.26886 8.53917 12.55979 0.002887 -0.002880 0.000476
10.27174 8.47992 0.06274 -0.008981 -0.004876 0.003730
11.27026 9.44364 0.08393 -0.006293 0.004390 -0.005333
11.24820 10.49045 12.63704 0.010551 0.002961 0.004347
10.21651 10.59289 11.70425 0.007879 0.000910 0.005025
9.22834 9.61517 11.65873 -0.000950 -0.004636 0.005951
12.60712 11.92298 0.41949 0.002522 -0.000938 -0.000998
0.47514 12.05108 0.79901 -0.005963 -0.000743 -0.001520
0.79024 12.44300 2.10606 -0.004554 -0.001503 0.001525
13.22795 12.73902 2.99643 0.000664 0.000937 -0.003034
11.89507 12.71733 2.56303 -0.000038 -0.000684 0.001423
11.57960 12.29537 1.28824 0.002925 0.002388 0.003137
12.56492 12.25733 5.28727 0.001499 -0.001142 -0.011493
12.61727 12.97070 6.56771 -0.000759 -0.000965 -0.001119
0.20732 0.47956 6.50790 0.003291 0.000319 -0.003140
0.69441 0.53171 5.08498 0.003614 -0.003287 0.001211
0.62993 1.16223 7.64532 0.000562 0.000948 0.002670
13.32744 0.96072 8.79223 -0.002403 0.008847 -0.007999
12.15700 0.20762 8.76060 -0.000276 0.001457 0.000177
11.78864 12.83369 7.66927 -0.000844 0.004746 0.001756
11.45553 0.31801 10.05040 0.000206 0.001904 0.006805
0.05342 1.48602 10.20794 0.003075 -0.016266 0.005794
11.92452 1.46435 12.21786 0.002521 -0.003636 -0.000931
10.57559 1.47246 12.61854 -0.002872 -0.001058 0.000276
10.21355 1.91331 0.41930 -0.003466 0.000633 0.000804
11.18655 2.38034 1.30413 -0.002907 -0.000042 0.004732
12.53111 2.34770 0.92866 -0.001876 0.002529 0.004324
12.90115 1.88071 13.14194 0.000247 -0.000469 -0.001571
9.79006 3.36872 3.06143 0.004742 -0.001053 -0.008851
8.84017 4.00442 2.25488 -0.003240 -0.000461 0.001568
7.76831 4.68064 2.84249 -0.005095 0.000208 -0.002037
7.63580 4.72467 4.22821 0.002801 0.001016 -0.005254
8.58310 4.07483 5.03219 -0.002117 -0.000651 -0.004312
9.64959 3.39562 4.45692 -0.001430 -0.001427 -0.003573
5.39589 5.34261 5.38721 0.005606 -0.006156 -0.011080
5.12083 6.48001 6.33785 -0.000706 0.000747 -0.004119
6.23074 7.33338 6.33336 -0.002989 -0.002944 -0.006032
7.17250 6.85079 5.30295 0.008851 0.000102 -0.007254
6.38207 8.40588 7.20812 -0.003160 0.001454 -0.001793
5.31493 8.60623 8.07064 -0.002618 -0.001670 0.004372
4.15994 7.82261 8.02674 -0.001850 0.000945 0.002185
4.02963 6.72772 7.17030 -0.002518 -0.004283 -0.000242
3.16287 8.43695 8.94721 -0.007032 -0.000704 0.002331
5.12010 9.69870 9.05190 -0.011910 0.002052 0.005345
3.05922 10.72106 10.02666 0.006653 -0.009720 -0.002766
1.69741 10.87657 9.74775 -0.004028 -0.004719 -0.004660
1.02853 12.04465 10.09990 0.004788 0.005227 0.002405
1.73385 13.11987 10.64652 -0.007247 0.014306 0.006786
3.06152 12.92265 11.03933 -0.001457 0.000950 0.003361
3.71781 11.72552 10.75618 -0.001883 -0.009288 -0.005068
1.50195 3.63556 10.05005 -0.001018 0.001545 -0.007256
0.10247 3.05959 10.21362 -0.000714 -0.004015 -0.004758
12.57393 3.57902 9.22771 -0.004041 0.006180 -0.003812
12.96886 4.27614 8.13759 0.003052 -0.001690 -0.003514
0.90600 4.49788 7.85132 -0.009573 -0.001952 -0.003514
1.86519 4.16400 8.74440 -0.004516 -0.008843 -0.005790
11.07566 5.82784 7.92304 -0.004964 -0.001718 0.012675
10.86649 6.95060 7.00654 0.004012 -0.002771 -0.001433
11.50931 6.66428 5.79316 -0.000489 0.001349 0.002797
12.29683 5.42010 5.98112 0.000163 -0.007248 0.005904
11.38420 7.49109 4.67948 0.000708 0.000631 -0.004827
10.62815 8.63816 4.89801 -0.001976 0.005076 -0.008720
10.10812 8.96995 6.15113 0.001129 0.000390 -0.008631
10.18573 8.13326 7.25113 -0.003463 0.001190 0.004603
9.33343 10.21851 6.03053 -0.010283 0.016715 0.004515
10.09706 9.62562 3.92228 -0.006896 0.003315 0.011246
8.61141 11.65131 4.15039 0.002582 -0.008042 0.002667
7.81492 11.53560 3.00748 -0.000038 -0.008077 -0.007977
7.01917 12.60463 2.59591 0.008887 -0.000215 0.003855
7.02362 0.38907 3.34126 -0.009691 0.012452 -0.007285
7.86227 0.51653 4.45417 -0.006665 0.003097 -0.007876
8.65795 12.86151 4.85372 -0.001517 -0.010897 -0.007010
5.57509 1.74201 1.94043 0.008409 -0.005093 -0.003697
4.38581 2.46889 2.04328 0.007168 -0.007956 0.003510
3.74018 2.86923 0.87645 0.002089 -0.001725 0.004557
4.26128 2.53989 13.09267 0.006884 -0.001656 -0.000404
5.44841 1.81254 13.01407 -0.001203 -0.003968 0.004318
6.12523 1.42096 0.69741 0.007146 -0.007532 0.006005
12.04868 6.84273 10.96002 0.001247 0.000591 0.001626
3.40140 8.43633 1.83131 -0.001755 0.000145 0.006499
6.19661 2.14176 8.83483 -0.002066 -0.003321 -0.000542
8.39939 7.42469 12.37918 0.009485 0.006555 -0.003235
13.40433 12.94982 4.39553 -0.000317 0.000439 -0.001326
12.28344 1.04900 10.90200 0.003337 0.006390 -0.010563
6.70618 5.60022 4.87911 -0.011996 -0.013374 -0.001188
3.76484 9.60028 9.49083 -0.005977 0.002861 0.003102
12.04371 4.99254 7.32927 0.004206 0.004614 -0.007952
9.30780 10.53454 4.66912 0.004873 -0.002788 -0.006913
3.77562 11.03318 6.71960 -0.006478 -0.016186 -0.005567
12.15174 4.83161 12.12686 -0.001542 -0.001545 0.002932
12.53705 8.93304 10.06565 -0.002975 0.001670 -0.001745
3.09174 6.19072 2.44340 -0.001452 -0.008361 0.012265
3.33734 10.43264 0.59334 0.001713 0.003630 0.004425
12.28176 11.43075 12.63243 0.008186 0.002673 -0.009390
7.74303 1.02854 10.20976 -0.001549 0.002681 0.006479
4.81767 3.82013 7.96821 -0.005158 0.006974 -0.002068
9.74965 5.72462 13.30292 0.004433 -0.001534 0.000299
6.48832 8.40793 11.41528 -0.000928 -0.002442 -0.008712
10.94015 2.75689 2.61635 0.000612 -0.002170 0.002311
11.95150 11.22677 5.04377 -0.001276 0.001373 -0.000662
1.52951 1.26348 4.58601 0.006644 0.004761 0.000158
10.33829 13.27099 10.29069 -0.003391 -0.001299 0.002394
2.26823 3.71941 11.01620 0.005909 -0.001071 0.002274
1.23457 1.00472 10.85124 -0.001190 0.014734 0.003176
4.69827 4.39301 5.09725 0.003055 0.009010 0.004780
8.16800 7.41188 4.86603 0.006917 0.005055 -0.003090
2.02658 8.03211 9.16447 -0.004445 -0.002913 -0.004049
5.93132 10.54008 9.39120 0.000902 0.003809 -0.003507
6.19712 1.46100 3.14413 -0.000766 0.009324 0.008737
10.52572 5.62508 9.00436 -0.003950 -0.003239 -0.003072
13.04617 4.85463 5.20440 -0.001160 0.004309 -0.007996
8.77995 10.83550 6.93788 0.001359 -0.006682 -0.004101
10.23977 9.65008 2.71478 0.002851 -0.005480 0.002730
1.35416 9.85984 11.91337 -0.000824 -0.003575 -0.002085
1.02493 5.22241 0.47993 -0.002608 -0.002163 0.003114
5.23343 10.30314 2.41693 0.003526 0.001070 -0.006443
5.38394 11.56184 4.55321 -0.001630 -0.007733 -0.004377
2.19637 9.15792 6.17971 0.011608 0.008077 -0.009465
2.05823 7.89023 4.04414 -0.008206 -0.002106 0.003250
6.49099 11.49381 6.69914 0.004775 -0.003280 -0.003080
7.52220 0.08022 7.70542 -0.007668 -0.008230 0.003929
3.61946 1.72732 8.50702 -0.001266 -0.010456 0.006772
2.58142 13.08228 7.51234 0.004565 0.000916 -0.001531
5.38152 6.18531 9.68768 0.005518 0.000800 -0.002677
8.92223 3.27996 11.88514 0.002480 0.003959 0.003752
10.28517 7.67802 0.79251 -0.001997 -0.000401 0.001791
12.04347 9.40170 0.84956 -0.003055 -0.004832 -0.002107
10.17857 11.43585 11.01759 0.007616 0.002374 -0.007169
8.42787 9.70105 10.92482 0.005327 0.006325 -0.006544
1.27433 11.79387 0.10426 0.003840 -0.000671 -0.003238
1.83114 12.47561 2.42844 0.010821 -0.003752 0.000020
11.09571 13.00801 3.24399 0.000611 -0.000154 0.002415
10.54094 12.22785 0.96795 0.006062 0.001304 0.001164
1.49936 1.81684 7.61797 0.002898 -0.000497 -0.000088
10.91974 12.17383 7.69708 -0.001192 -0.003233 -0.001308
9.80764 1.09952 11.94342 0.003589 -0.003634 -0.004308
9.16695 1.86859 0.71942 0.004866 0.000289 -0.006483
13.29067 2.66257 1.64610 -0.000792 0.001713 -0.002679
0.48779 1.84080 12.88564 0.005152 0.000744 0.000928
8.97338 4.03971 1.17704 -0.001712 -0.000351 0.007942
7.04902 5.21009 2.21595 -0.002565 -0.001313 -0.002075
8.48977 4.12556 6.11943 -0.001158 0.001561 0.000771
10.40090 2.89636 5.07077 -0.000975 0.005072 0.001920
7.25694 9.05560 7.22084 -0.001156 -0.001161 -0.004798
3.13318 6.11245 7.14915 -0.003592 -0.003536 -0.001342
1.12405 10.07656 9.28714 -0.003376 -0.002653 -0.006578
13.43062 12.07172 9.93601 -0.001256 -0.002527 -0.001238
3.58828 0.32044 11.55833 -0.000921 0.000502 -0.000276
4.75610 11.60051 11.05081 -0.001456 0.008521 0.007675
13.24678 3.35818 11.22495 0.001899 -0.000507 0.000486
11.51774 3.41624 9.43726 0.004188 -0.005470 0.004294
1.17469 4.96450 6.90330 0.000434 -0.001249 -0.003771
2.91720 4.37759 8.56078 0.006944 -0.001190 -0.008008
11.81696 7.24302 3.70964 -0.005574 -0.001694 0.002553
9.73785 8.37848 8.21430 -0.002989 -0.002218 0.004586
7.79481 10.59595 2.45599 -0.005801 0.000983 0.000082
6.36397 12.48831 1.73408 -0.001381 0.001064 0.000324
7.84759 1.45254 5.00749 -0.005166 0.015087 0.002836
9.29029 12.95469 5.73419 -0.002243 0.011095 0.006031
4.00009 2.72399 3.03109 0.001130 0.002021 0.008816
2.82057 3.45083 0.95163 -0.009725 0.008621 0.005729
5.86500 1.52930 12.04760 -0.000178 -0.004419 -0.005573
7.06398 0.87397 0.62123 -0.001492 -0.002634 0.000298
11.26788 6.58997 10.34614 -0.005731 -0.003051 -0.005411
3.73879 2.85572 12.19203 -0.004556 -0.000404 0.003016
-----------------------------------------------------------------------------------
total drift: -0.014761 -0.024157 0.020889
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4249595195 eV
energy without entropy= -1428.4726709432 energy(sigma->0) = -1428.44086333
d Force = 0.3436309E-03[ 0.178E-03, 0.509E-03] d Energy = 0.3693980E-03-0.258E-04
d Force = 0.1019400E+00[ 0.102E+00, 0.102E+00] d Ewald = 0.1019398E+00 0.232E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000369 1 .order -0.000344 -0.000509 -0.000178
(g-gl).g = 0.155E-02 g.g = 0.176E-02 gl.gl = 0.212E-02
g(Force) = 0.176E-02 g(Stress)= 0.000E+00 ortho = 0.216E-03
gamma = 0.72955
trial = 0.26599
opt step = 0.40942 (harmonic = 0.40942) maximal distance =0.00166913
next E = -1428.424982 (d E = -0.00039)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3158589E-04 (-0.3414528E-02)
number of electron 692.0000010 magnetization
augmentation part 29.5177166 magnetization
free energy = -0.142842499113E+04 energy without entropy= -0.142847264997E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.5735367E-04 (-0.7268938E-04)
number of electron 692.0000010 magnetization
augmentation part 29.5177805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9396
0.9396
free energy = -0.142842504848E+04 energy without entropy= -0.142847270992E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) : 0.4744143E-05 (-0.1635673E-05)
number of electron 692.0000010 magnetization
augmentation part 29.5177805 magnetization
free energy = -0.142842504373E+04 energy without entropy= -0.142847268893E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1043 2 -55.1903 3 -55.2083 4 -57.1260 5 -55.0478
6 -55.2560 7 -55.2712 8 -55.1576 9 -57.1955 10 -57.2191
11 -55.3168 12 -54.3959 13 -54.2796 14 -55.8312 15 -54.3377
16 -54.4494 17 -55.6415 18 -54.2218 19 -54.3178 20 -55.3582
21 -54.3739 22 -54.2093 23 -57.3762 24 -55.4893 25 -55.4855
26 -57.4230 27 -55.3900 28 -55.4973 29 -55.4606 30 -55.3082
31 -57.3528 32 -57.4043 33 -55.2730 34 -54.0757 35 -54.0296
36 -55.3921 37 -53.8435 38 -54.1053 39 -55.5338 40 -54.1023
41 -54.2689 42 -55.2162 43 -54.2273 44 -54.0841 45 -57.2673
46 -55.2929 47 -55.3729 48 -57.2586 49 -55.2396 50 -55.4474
51 -55.2128 52 -55.1601 53 -56.9028 54 -57.4613 55 -55.3328
56 -54.1613 57 -54.2508 58 -55.6561 59 -54.1365 60 -54.2311
61 -55.9367 62 -54.3389 63 -54.5169 64 -55.3609 65 -54.6275
66 -54.4709 67 -57.1770 68 -55.3496 69 -55.3508 70 -57.2382
71 -55.1940 72 -55.2962 73 -55.3401 74 -55.2726 75 -57.2822
76 -57.1310 77 -55.2649 78 -54.1308 79 -54.1850 80 -55.7119
81 -54.0954 82 -54.1472 83 -56.4183 84 -54.9889 85 -54.9779
86 -56.0008 87 -55.1492 88 -54.5898 89 -57.8279 90 -55.5580
91 -55.5682 92 -57.6815 93 -55.3753 94 -55.4015 95 -55.3811
96 -55.3601 97 -57.3050 98 -57.2520 99 -55.3983 100 -54.4959
101 -54.3824 102 -55.8151 103 -54.2652 104 -54.4749 105 -55.4127
106 -53.7389 107 -53.8029 108 -53.6024 109 -53.9311 110 -53.9999
111 -70.2315 112 -70.5719 113 -70.8595 114 -70.8184 115 -70.6480
116 -70.5306 117 -70.5525 118 -70.6527 119 -71.1469 120 -70.7552
121 -77.2269 122 -75.7981 123 -75.7708 124 -75.8993 125 -75.9576
126 -76.8229 127 -76.0509 128 -76.1448 129 -76.0988 130 -76.1100
131 -77.2600 132 -76.0474 133 -75.8950 134 -75.4867 135 -75.7267
136 -77.1638 137 -75.8087 138 -75.9765 139 -75.9716 140 -75.8415
141 -77.0771 142 -76.6547 143 -76.4068 144 -76.0205 145 -75.9444
146 -37.9098 147 -38.0678 148 -37.5842 149 -37.5891 150 -37.7136
151 -37.7303 152 -37.4520 153 -37.4641 154 -37.7178 155 -37.6166
156 -38.3688 157 -38.1714 158 -37.2355 159 -37.3715 160 -36.9260
161 -37.2448 162 -37.2938 163 -37.3829 164 -37.5358 165 -37.3962
166 -38.2500 167 -38.0775 168 -37.2002 169 -37.6769 170 -37.3713
171 -37.3990 172 -37.5764 173 -37.6800 174 -37.9950 175 -37.8287
176 -38.1387 177 -38.2289 178 -37.2345 179 -37.6415 180 -37.3311
181 -37.1610 182 -37.8329 183 -38.0651 184 -38.1501 185 -37.7173
186 -38.2903 187 -38.3278 188 -37.6579 189 -37.6998 190 -37.5575
191 -37.7744 192 -36.8286 193 -37.0020 194 -37.2928 195 -37.5287
196 -39.8134 197 -36.7702
E-fermi : -0.3400 XC(G=0): -7.3936 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9499 2.00000
2 -22.6537 2.00000
3 -22.6256 2.00000
4 -22.5829 2.00000
5 -22.5820 2.00000
6 -22.5320 2.00000
7 -22.5052 2.00000
8 -22.4911 2.00000
9 -22.4241 2.00000
10 -22.3982 2.00000
11 -22.3571 2.00000
12 -22.3536 2.00000
13 -22.3114 2.00000
14 -22.2461 2.00000
15 -22.1826 2.00000
16 -22.0557 2.00000
17 -22.0410 2.00000
18 -21.9324 2.00000
19 -21.8845 2.00000
20 -21.8499 2.00000
21 -21.8381 2.00000
22 -21.8141 2.00000
23 -21.7563 2.00000
24 -21.6955 2.00000
25 -21.4651 2.00000
26 -20.2421 2.00000
27 -19.9075 2.00000
28 -19.8436 2.00000
29 -19.8339 2.00000
30 -19.7325 2.00000
31 -19.6948 2.00000
32 -19.6886 2.00000
33 -19.6606 2.00000
34 -19.6183 2.00000
35 -19.3425 2.00000
36 -18.1268 2.00000
37 -18.0591 2.00000
38 -17.9319 2.00000
39 -17.8970 2.00000
40 -17.7057 2.00000
41 -17.2443 2.00000
42 -17.0904 2.00000
43 -17.0740 2.00000
44 -16.9315 2.00000
45 -16.8593 2.00000
46 -16.8026 2.00000
47 -16.7267 2.00000
48 -16.6467 2.00000
49 -16.5486 2.00000
50 -16.3544 2.00000
51 -15.9795 2.00000
52 -15.9099 2.00000
53 -15.8189 2.00000
54 -15.7093 2.00000
55 -15.5773 2.00000
56 -15.3212 2.00000
57 -15.2377 2.00000
58 -15.2096 2.00000
59 -15.0364 2.00000
60 -14.9620 2.00000
61 -14.9466 2.00000
62 -14.7384 2.00000
63 -14.7059 2.00000
64 -14.6775 2.00000
65 -14.3801 2.00000
66 -14.2901 2.00000
67 -14.2489 2.00000
68 -14.1817 2.00000
69 -14.1519 2.00000
70 -14.1314 2.00000
71 -14.0427 2.00000
72 -13.9860 2.00000
73 -13.9420 2.00000
74 -13.9323 2.00000
75 -13.8826 2.00000
76 -13.8225 2.00000
77 -13.6657 2.00000
78 -13.5930 2.00000
79 -13.4453 2.00000
80 -13.3348 2.00000
81 -12.9979 2.00000
82 -12.8742 2.00000
83 -12.8469 2.00000
84 -12.7433 2.00000
85 -12.6144 2.00000
86 -12.5239 2.00000
87 -12.5114 2.00000
88 -12.4571 2.00000
89 -12.4016 2.00000
90 -12.2409 2.00000
91 -12.1302 2.00000
92 -11.9600 2.00000
93 -11.9224 2.00000
94 -11.6981 2.00000
95 -11.6680 2.00000
96 -11.5734 2.00000
97 -11.4196 2.00000
98 -11.4050 2.00000
99 -11.2739 2.00000
100 -11.1646 2.00000
101 -11.1276 2.00000
102 -11.0250 2.00000
103 -10.9972 2.00000
104 -10.9543 2.00000
105 -10.9336 2.00000
106 -10.8531 2.00000
107 -10.7913 2.00000
108 -10.6446 2.00000
109 -10.6097 2.00000
110 -10.5240 2.00000
111 -10.5001 2.00000
112 -10.4817 2.00000
113 -10.3743 2.00000
114 -10.3323 2.00000
115 -10.2909 2.00000
116 -10.2295 2.00000
117 -10.2199 2.00000
118 -10.1583 2.00000
119 -10.1339 2.00000
120 -10.0578 2.00000
121 -10.0080 2.00000
122 -9.9611 2.00000
123 -9.8743 2.00000
124 -9.7517 2.00000
125 -9.6657 2.00000
126 -9.5264 2.00000
127 -9.4237 2.00000
128 -9.3704 2.00000
129 -9.2802 2.00000
130 -9.1702 2.00000
131 -9.1313 2.00000
132 -9.0700 2.00000
133 -9.0549 2.00000
134 -8.9968 2.00000
135 -8.9042 2.00000
136 -8.8133 2.00000
137 -8.7716 2.00000
138 -8.7551 2.00000
139 -8.7394 2.00000
140 -8.6610 2.00000
141 -8.6513 2.00000
142 -8.4226 2.00000
143 -8.3573 2.00000
144 -8.3055 2.00000
145 -8.2372 2.00000
146 -8.0982 2.00000
147 -8.0619 2.00000
148 -8.0347 2.00000
149 -7.9732 2.00000
150 -7.8644 2.00000
151 -7.8189 2.00000
152 -7.8026 2.00000
153 -7.7523 2.00000
154 -7.7403 2.00000
155 -7.6714 2.00000
156 -7.6262 2.00000
157 -7.5824 2.00000
158 -7.5264 2.00000
159 -7.4854 2.00000
160 -7.3805 2.00000
161 -7.3455 2.00000
162 -7.3008 2.00000
163 -7.2561 2.00000
164 -7.1699 2.00000
165 -7.1485 2.00000
166 -7.1122 2.00000
167 -7.0947 2.00000
168 -7.0771 2.00000
169 -7.0717 2.00000
170 -7.0590 2.00000
171 -7.0048 2.00000
172 -6.9837 2.00000
173 -6.9695 2.00000
174 -6.9596 2.00000
175 -6.9188 2.00000
176 -6.8877 2.00000
177 -6.8663 2.00000
178 -6.8442 2.00000
179 -6.8084 2.00000
180 -6.7761 2.00000
181 -6.7659 2.00000
182 -6.7485 2.00000
183 -6.6995 2.00000
184 -6.6917 2.00000
185 -6.6426 2.00000
186 -6.6366 2.00000
187 -6.6121 2.00000
188 -6.5907 2.00000
189 -6.5387 2.00000
190 -6.5259 2.00000
191 -6.4727 2.00000
192 -6.4324 2.00000
193 -6.4124 2.00000
194 -6.3912 2.00000
195 -6.3504 2.00000
196 -6.3334 2.00000
197 -6.3288 2.00000
198 -6.3122 2.00000
199 -6.2903 2.00000
200 -6.2451 2.00000
201 -6.2261 2.00000
202 -6.1826 2.00000
203 -6.1464 2.00000
204 -6.1333 2.00000
205 -6.1016 2.00000
206 -6.0735 2.00000
207 -6.0629 2.00000
208 -6.0544 2.00000
209 -6.0055 2.00000
210 -5.9817 2.00000
211 -5.9610 2.00000
212 -5.9491 2.00000
213 -5.9041 2.00000
214 -5.8961 2.00000
215 -5.8691 2.00000
216 -5.8616 2.00000
217 -5.8451 2.00000
218 -5.8190 2.00000
219 -5.8073 2.00000
220 -5.7775 2.00000
221 -5.7533 2.00000
222 -5.7247 2.00000
223 -5.7068 2.00000
224 -5.6625 2.00000
225 -5.6424 2.00000
226 -5.6329 2.00000
227 -5.5913 2.00000
228 -5.5708 2.00000
229 -5.5274 2.00000
230 -5.5020 2.00000
231 -5.4870 2.00000
232 -5.4705 2.00000
233 -5.4649 2.00000
234 -5.4150 2.00000
235 -5.4065 2.00000
236 -5.3521 2.00000
237 -5.3266 2.00000
238 -5.3077 2.00000
239 -5.2793 2.00000
240 -5.2570 2.00000
241 -5.2347 2.00000
242 -5.2078 2.00000
243 -5.1873 2.00000
244 -5.1569 2.00000
245 -5.1316 2.00000
246 -5.1258 2.00000
247 -5.0715 2.00000
248 -5.0540 2.00000
249 -5.0440 2.00000
250 -5.0295 2.00000
251 -5.0094 2.00000
252 -4.9610 2.00000
253 -4.9291 2.00000
254 -4.9175 2.00000
255 -4.8870 2.00000
256 -4.8651 2.00000
257 -4.8020 2.00000
258 -4.7898 2.00000
259 -4.7715 2.00000
260 -4.7365 2.00000
261 -4.7227 2.00000
262 -4.6827 2.00000
263 -4.6477 2.00000
264 -4.5983 2.00000
265 -4.5815 2.00000
266 -4.5157 2.00000
267 -4.4404 2.00000
268 -4.3486 2.00000
269 -4.2908 2.00000
270 -4.2706 2.00000
271 -4.2482 2.00000
272 -4.0997 2.00000
273 -4.0973 2.00000
274 -4.0630 2.00000
275 -4.0357 2.00000
276 -3.9477 2.00000
277 -3.9430 2.00000
278 -3.8185 2.00000
279 -3.7646 2.00000
280 -3.6578 2.00000
281 -3.5578 2.00000
282 -3.5166 2.00000
283 -3.4118 2.00000
284 -3.4006 2.00000
285 -3.3696 2.00000
286 -3.3534 2.00000
287 -3.2149 2.00000
288 -3.0931 2.00000
289 -3.0115 2.00000
290 -2.9397 2.00000
291 -2.8887 2.00000
292 -2.8593 2.00000
293 -2.8280 2.00000
294 -2.8218 2.00000
295 -2.8028 2.00000
296 -2.7662 2.00000
297 -2.7361 2.00000
298 -2.7061 2.00000
299 -2.6959 2.00000
300 -2.6345 2.00000
301 -2.5887 2.00000
302 -2.5789 2.00000
303 -2.5510 2.00000
304 -2.5146 2.00000
305 -2.4657 2.00000
306 -2.4450 2.00000
307 -2.4250 2.00000
308 -2.3422 2.00000
309 -2.3273 2.00000
310 -2.3255 2.00000
311 -2.3060 2.00000
312 -2.2752 2.00000
313 -2.2567 2.00000
314 -2.2385 2.00000
315 -2.1888 2.00000
316 -2.1707 2.00000
317 -2.1391 2.00000
318 -2.0272 2.00000
319 -1.9394 2.00000
320 -1.8897 2.00000
321 -1.8485 2.00000
322 -1.8175 2.00000
323 -1.8019 2.00000
324 -1.7672 2.00000
325 -1.7556 2.00000
326 -1.7432 2.00000
327 -1.7281 2.00000
328 -1.6966 2.00000
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343 -0.6766 2.03856
344 -0.5954 2.07013
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346 -0.4778 1.91195
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.125 -4.357 -0.448 -0.029 -0.318 -0.105 -0.003 -0.071
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-0.448 0.283 1.881 -0.203 0.250 0.203 -0.040 0.035
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-0.318 0.243 0.250 0.206 1.532 0.035 0.027 0.131
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3857.76319 -56.33957 -2949.78763 -190.38024 2254.50808 1115.34827
Hartree 5950.34693 9563.83240 6523.40665 -323.74579 1151.40334 204.54071
E(xc) -2772.90136 -2775.05976 -2772.42404 1.05918 5.77850 4.88354
Local -10730.54170-18242.45177-12267.77289 542.56213 -3334.63353 -1240.05014
n-local -1260.25382 -1259.02585 -1258.60913 -8.16545 -0.11291 -5.08818
augment 137.01554 139.30926 140.79534 -0.40962 2.29558 0.21704
Kinetic 11610.80536 11711.76204 11662.72495 -19.67538 -80.38574 -75.80564
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4747149 -13.1557052 -16.8492078 1.2448320 -1.1466699 4.0455929
in kB -12.1700107 -8.6661729 -11.0992262 0.8200191 -0.7553559 2.6649888
external PRESSURE = -10.6451366 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.887E+01 0.586E+01 0.606E+02 -.159E-11 -.124E-11 -.195E-12 -.892E+01 -.591E+01 -.606E+02 0.205E-01 0.191E-01 -.520E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58339 5.95001 11.87864 0.000978 -0.010322 0.012898
0.28428 6.64215 12.47324 0.000372 -0.015041 0.011898
0.37925 7.91356 11.89015 -0.000843 0.004525 -0.000857
12.77135 8.03123 10.85811 0.003953 0.007933 -0.003319
1.30863 8.85266 12.32189 0.011330 0.000313 0.011486
2.12223 8.43479 13.36849 -0.000233 0.005302 -0.001640
2.04147 7.15326 0.46115 0.011072 -0.000292 0.013016
1.12522 6.20602 0.02121 -0.007367 -0.003479 -0.002904
2.89504 7.12014 1.67612 -0.014178 -0.011023 -0.002634
3.02346 9.26139 0.73623 -0.008041 0.001765 -0.012594
3.65594 9.01305 3.10651 -0.003233 -0.008052 -0.013708
4.59200 10.03398 3.25313 0.002301 0.010261 0.013642
4.67293 10.74358 4.45230 0.010452 0.013349 0.003943
3.81324 10.41001 5.49698 0.001589 0.006263 0.012544
2.87957 9.37511 5.35739 -0.005763 0.004424 0.010218
2.80133 8.67765 4.16594 -0.002282 0.004721 0.005574
4.46279 12.20275 7.02244 -0.005130 -0.004909 -0.004075
5.85124 12.30055 7.04903 0.002370 0.010510 -0.001847
6.43785 0.02446 7.62159 0.014627 0.001488 0.004677
5.63162 1.03320 8.14971 -0.007964 -0.003865 0.007462
4.23839 0.94148 8.08041 0.008996 0.010100 0.008636
3.65907 13.22439 7.51441 0.004019 0.012724 0.001991
7.17670 2.04866 9.85807 -0.001025 -0.009445 -0.004775
7.29727 3.41834 10.42789 0.008140 0.001419 0.010189
6.34567 4.23563 9.80998 0.003754 -0.010430 -0.003215
5.66748 3.44231 8.76354 0.006317 -0.003736 0.005605
6.13921 5.56494 10.16347 0.008339 0.021388 0.011403
7.00646 6.04472 11.13687 -0.015332 -0.004763 -0.009833
7.98070 5.23588 11.72756 -0.002951 0.007326 0.008650
8.14997 3.89170 11.41883 -0.007447 -0.020846 -0.003489
8.83258 6.08710 12.58382 0.004847 0.007477 0.001845
7.19891 7.43634 11.62448 0.010129 0.012174 0.002248
9.26901 8.53931 12.55972 0.004715 -0.001799 0.001736
10.27180 8.48019 0.06278 -0.010968 -0.005929 0.001993
11.27031 9.44384 0.08389 -0.003356 0.005405 -0.001737
11.24853 10.49068 12.63700 0.006589 -0.003151 0.004744
10.21695 10.59287 11.70414 0.009069 0.006567 0.001191
9.22872 9.61526 11.65864 -0.003082 -0.005925 0.002290
12.60753 11.92302 0.41946 0.001834 -0.001325 -0.002495
0.47559 12.05112 0.79898 -0.006799 -0.001766 -0.003962
0.79058 12.44298 2.10597 0.000403 0.000563 0.006103
13.22833 12.73908 2.99639 -0.000874 0.000165 -0.003677
11.89545 12.71738 2.56295 0.003019 0.000804 0.002422
11.57999 12.29547 1.28816 0.006266 0.003249 0.002181
12.56510 12.25742 5.28722 0.000044 -0.003522 -0.012708
12.61743 12.97082 6.56758 -0.005866 -0.002549 0.006002
0.20749 0.47949 6.50799 0.009244 0.002620 -0.009751
0.69479 0.53163 5.08491 -0.001494 -0.008294 0.009751
0.63024 1.16216 7.64534 -0.006994 -0.004194 0.006167
13.32751 0.96074 8.79216 0.000588 0.010025 -0.006575
12.15702 0.20771 8.76056 0.002610 0.003280 -0.000972
11.78868 12.83388 7.66921 -0.002086 0.002624 -0.002969
11.45567 0.31814 10.05034 -0.004776 0.000134 0.007017
0.05348 1.48605 10.20797 0.003936 -0.018869 0.002751
11.92461 1.46430 12.21780 0.001984 -0.001374 0.004986
10.57568 1.47243 12.61856 -0.001981 -0.001519 0.000017
10.21366 1.91323 0.41937 -0.002963 -0.000704 -0.000837
11.18661 2.38028 1.30419 -0.004477 0.000390 0.005494
12.53114 2.34767 0.92868 -0.001068 0.003052 0.005620
12.90120 1.88074 13.14201 0.000124 -0.002333 -0.005933
9.78992 3.36875 3.06144 0.010194 -0.004039 -0.012011
8.84011 4.00434 2.25478 -0.005576 -0.000365 0.006506
7.76824 4.68054 2.84235 -0.009684 0.003085 -0.002841
7.63564 4.72474 4.22809 0.005820 -0.001934 -0.006992
8.58303 4.07492 5.03207 -0.005067 0.001916 -0.003051
9.64958 3.39571 4.45688 -0.005183 0.000756 -0.002867
5.39574 5.34269 5.38698 0.000617 -0.010478 -0.012264
5.12068 6.47998 6.33759 -0.006603 0.004643 0.001306
6.23061 7.33342 6.33316 -0.007049 -0.008470 -0.009572
7.17231 6.85075 5.30269 0.008855 0.004702 -0.005036
6.38191 8.40573 7.20789 -0.005311 0.010398 0.006303
5.31467 8.60620 8.07063 0.004522 -0.007682 -0.005991
4.15977 7.82243 8.02659 -0.002288 0.009072 0.008920
4.02938 6.72771 7.17029 0.003456 -0.010203 -0.010125
3.16276 8.43678 8.94725 -0.009427 -0.004290 0.000696
5.11992 9.69853 9.05183 -0.009897 0.004998 0.007096
3.05908 10.72079 10.02662 0.008453 -0.008242 -0.000835
1.69736 10.87645 9.74777 -0.007323 -0.006194 -0.006083
1.02860 12.04459 10.09990 0.001991 0.005191 0.001741
1.73386 13.11982 10.64659 -0.007747 0.009603 0.004898
3.06142 12.92231 11.03944 0.003056 0.005291 0.007717
3.71766 11.72516 10.75625 -0.002568 -0.009430 -0.003462
1.50199 3.63554 10.04985 -0.001518 0.001459 -0.012883
0.10262 3.05962 10.21339 -0.005819 -0.003832 0.004140
12.57388 3.57903 9.22765 0.000616 0.006785 -0.005658
12.96879 4.27607 8.13745 0.003414 -0.001687 -0.002714
0.90600 4.49769 7.85108 -0.009913 -0.002792 -0.006932
1.86523 4.16379 8.74409 -0.007342 -0.010374 -0.007252
11.07557 5.82779 7.92301 -0.005198 0.000866 0.012322
10.86626 6.95063 7.00647 0.005950 -0.010545 -0.001149
11.50896 6.66426 5.79309 0.001960 0.000455 -0.002265
12.29663 5.42003 5.98097 -0.003449 -0.004939 0.008882
11.38392 7.49115 4.67937 0.001318 -0.004341 -0.004008
10.62791 8.63818 4.89797 -0.002846 0.006778 -0.011895
10.10792 8.97000 6.15101 0.001565 -0.005036 -0.001112
10.18561 8.13316 7.25108 -0.008019 0.008839 0.002842
9.33334 10.21853 6.03056 -0.012643 0.020758 0.006113
10.09693 9.62575 3.92231 -0.006805 0.003586 0.008523
8.61137 11.65136 4.15045 0.002930 -0.003061 0.006181
7.81492 11.53571 3.00766 -0.003739 -0.009600 -0.012857
7.01910 12.60467 2.59601 0.011457 0.005179 0.009670
7.02355 0.38928 3.34130 -0.007031 0.006638 -0.007107
7.86218 0.51671 4.45426 -0.006358 0.000554 -0.009749
8.65787 12.86165 4.85375 -0.002675 -0.011988 -0.008755
5.57511 1.74210 1.94041 0.006476 -0.002405 -0.002526
4.38592 2.46911 2.04326 0.006789 -0.006634 0.007829
3.74014 2.86935 0.87648 0.002981 -0.001568 0.005493
4.26109 2.53986 13.09277 0.007516 -0.002152 -0.004082
5.44824 1.81248 13.01410 -0.006540 -0.001545 0.005513
6.12509 1.42104 0.69738 0.012661 -0.011368 0.006562
12.04854 6.84263 10.96020 0.000042 -0.001910 0.002781
3.40120 8.43610 1.83128 0.001115 0.002741 0.015030
6.19663 2.14179 8.83511 -0.001880 -0.003806 -0.000046
8.39954 7.42487 12.37914 0.009164 0.007214 -0.003382
13.40462 12.94977 4.39554 0.002938 0.001910 -0.004597
12.28351 1.04899 10.90205 0.006678 0.007355 -0.013670
6.70598 5.60031 4.87889 -0.011576 -0.017048 -0.004146
3.76473 9.60008 9.49082 -0.009567 0.001383 0.003527
12.04359 4.99256 7.32928 0.005896 0.004526 -0.010927
9.30769 10.53464 4.66918 0.005782 -0.003891 -0.005543
3.77558 11.03335 6.71971 -0.005787 -0.017353 -0.010946
12.15155 4.83139 12.12698 -0.001379 0.000950 0.002648
12.53703 8.93285 10.06558 -0.003003 -0.001452 -0.001236
3.09174 6.19053 2.44351 -0.002098 -0.006455 0.011228
3.33762 10.43234 0.59316 0.002803 -0.000904 0.003128
12.28201 11.43067 12.63238 0.014479 0.007661 -0.007300
7.74280 1.02852 10.21031 -0.005057 0.007544 0.008437
4.81801 3.82016 7.96807 -0.007181 0.008657 -0.006308
9.74954 5.72479 13.30316 0.007366 -0.001326 0.004506
6.48854 8.40817 11.41524 -0.001690 -0.000240 -0.010334
10.94010 2.75685 2.61638 0.000102 -0.001613 0.003487
11.95158 11.22690 5.04365 -0.000802 0.002523 -0.000631
1.52995 1.26326 4.58612 0.012578 0.005884 -0.001948
10.33837 13.27115 10.29052 -0.003740 -0.000319 0.002399
2.26832 3.71950 11.01585 0.009669 -0.000544 0.006604
1.23467 1.00455 10.85120 -0.002320 0.019194 0.004014
4.69804 4.39304 5.09702 0.005398 0.013470 0.004002
8.16779 7.41188 4.86585 0.007776 0.005755 -0.005755
2.02648 8.03177 9.16449 -0.001542 -0.002188 -0.003732
5.93114 10.53993 9.39119 0.000673 0.003587 -0.003419
6.19723 1.46118 3.14410 -0.001942 0.011927 0.007124
10.52575 5.62515 9.00440 -0.004227 -0.003294 -0.002479
13.04589 4.85451 5.20427 -0.001890 0.003254 -0.009646
8.77997 10.83559 6.93800 0.003382 -0.008401 -0.006315
10.23969 9.65039 2.71479 0.002938 -0.004376 0.004387
1.35419 9.85950 11.91324 -0.001010 -0.003427 -0.002377
1.02470 5.22227 0.48023 -0.002537 -0.000367 0.002238
5.23342 10.30285 2.41709 0.005271 0.001796 -0.008975
5.38401 11.56178 4.55318 -0.003645 -0.009895 -0.004558
2.19625 9.15817 6.17971 0.013967 0.009406 -0.011969
2.05816 7.89034 4.04428 -0.009498 -0.002885 0.003691
6.49094 11.49395 6.69920 0.006129 -0.003918 -0.003208
7.52216 0.08028 7.70561 -0.007448 -0.008335 0.004346
3.61966 1.72735 8.50728 -0.005047 -0.007215 0.009072
2.58162 13.08240 7.51258 0.001621 -0.000204 -0.001686
5.38169 6.18535 9.68741 0.004941 0.001422 -0.003526
8.92197 3.28010 11.88572 0.002817 0.003863 0.004193
10.28514 7.67824 0.79248 -0.001445 -0.000020 0.002735
12.04340 9.40196 0.84970 -0.003477 -0.004853 -0.002856
10.17903 11.43586 11.01739 0.007867 0.000226 -0.006140
8.42838 9.70112 10.92448 0.006828 0.006301 -0.005210
1.27481 11.79386 0.10422 0.003064 -0.000200 -0.002277
1.83153 12.47569 2.42842 0.008414 -0.004105 -0.001072
11.09613 13.00812 3.24386 -0.000654 0.000305 0.003561
10.54137 12.22798 0.96783 0.004636 0.001336 0.000698
1.49956 1.81659 7.61804 0.007741 0.002820 -0.000278
10.91966 12.17405 7.69686 0.000544 -0.001750 -0.001015
9.80777 1.09950 11.94342 0.002938 -0.003788 -0.004336
9.16708 1.86839 0.71947 0.004085 0.000384 -0.006064
13.29071 2.66254 1.64610 -0.000416 0.001976 -0.002267
0.48784 1.84084 12.88569 0.005184 0.000955 0.001347
8.97327 4.03956 1.17709 -0.000806 -0.000429 0.003077
7.04885 5.21003 2.21577 -0.000278 -0.003143 -0.000817
8.48966 4.12584 6.11932 -0.000666 0.001138 0.000409
10.40079 2.89657 5.07081 0.000968 0.003981 0.002574
7.25686 9.05550 7.22064 -0.003387 -0.002672 -0.004937
3.13295 6.11243 7.14908 -0.003915 -0.003469 -0.001119
1.12390 10.07646 9.28716 -0.002816 -0.001418 -0.006093
13.43069 12.07179 9.93591 -0.000433 -0.002871 -0.001193
3.58831 0.32011 11.55862 -0.002987 -0.003139 -0.002269
4.75591 11.60006 11.05101 -0.001417 0.008502 0.007753
13.24681 3.35826 11.22494 0.004349 -0.001861 -0.005579
11.51776 3.41644 9.43732 0.001884 -0.006056 0.005038
1.17463 4.96421 6.90289 -0.000073 -0.002733 -0.001169
2.91718 4.37721 8.56034 0.009311 -0.000860 -0.008419
11.81662 7.24303 3.70944 -0.006445 -0.001060 0.004541
9.73768 8.37842 8.21426 -0.002430 -0.002522 0.003889
7.79473 10.59607 2.45612 -0.005515 0.001318 0.000595
6.36396 12.48848 1.73428 -0.003787 -0.000240 -0.003292
7.84756 1.45267 5.00753 -0.005157 0.016590 0.003904
9.29013 12.95476 5.73417 -0.000556 0.011661 0.008374
4.00023 2.72439 3.03112 0.002499 0.001475 0.006583
2.82059 3.45098 0.95168 -0.010521 0.009294 0.006012
5.86471 1.52922 12.04769 0.000995 -0.005388 -0.008338
7.06389 0.87394 0.62117 -0.003990 -0.001045 0.000376
11.26788 6.58984 10.34634 -0.009109 -0.003813 -0.008083
3.73852 2.85558 12.19209 -0.004103 -0.000724 0.004115
-----------------------------------------------------------------------------------
total drift: -0.022098 -0.033850 0.022866
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4250437350 eV
energy without entropy= -1428.4726889293 energy(sigma->0) = -1428.44092547
d Force = 0.7225000E-04[ 0.483E-04, 0.962E-04] d Energy = 0.8421548E-04-0.120E-04
d Force = 0.5500152E-01[ 0.550E-01, 0.550E-01] d Ewald = 0.5500171E-01-0.184E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.2679781E-03 (-0.1345347E-01)
number of electron 692.0000010 magnetization
augmentation part 29.5179479 magnetization
free energy = -0.142842478050E+04 energy without entropy= -0.142847228554E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.2078021E-03 (-0.2746053E-03)
number of electron 692.0000010 magnetization
augmentation part 29.5180535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9777
0.9777
free energy = -0.142842498830E+04 energy without entropy= -0.142847251260E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1691010E-04 (-0.7683854E-05)
number of electron 692.0000010 magnetization
augmentation part 29.5181079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
0.9648 2.0381
free energy = -0.142842497139E+04 energy without entropy= -0.142847247007E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) : 0.1794251E-07 (-0.4220121E-05)
number of electron 692.0000010 magnetization
augmentation part 29.5181079 magnetization
free energy = -0.142842497138E+04 energy without entropy= -0.142847241121E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1046 2 -55.1906 3 -55.2083 4 -57.1267 5 -55.0486
6 -55.2565 7 -55.2710 8 -55.1575 9 -57.1960 10 -57.2203
11 -55.3191 12 -54.3976 13 -54.2816 14 -55.8320 15 -54.3393
16 -54.4509 17 -55.6411 18 -54.2216 19 -54.3173 20 -55.3581
21 -54.3734 22 -54.2088 23 -57.3759 24 -55.4895 25 -55.4848
26 -57.4233 27 -55.3901 28 -55.4980 29 -55.4601 30 -55.3080
31 -57.3525 32 -57.4040 33 -55.2715 34 -54.0744 35 -54.0280
36 -55.3910 37 -53.8420 38 -54.1043 39 -55.5345 40 -54.1023
41 -54.2687 42 -55.2163 43 -54.2277 44 -54.0849 45 -57.2676
46 -55.2927 47 -55.3722 48 -57.2584 49 -55.2386 50 -55.4473
51 -55.2123 52 -55.1604 53 -56.9026 54 -57.4623 55 -55.3322
56 -54.1605 57 -54.2500 58 -55.6551 59 -54.1357 60 -54.2306
61 -55.9364 62 -54.3385 63 -54.5170 64 -55.3612 65 -54.6279
66 -54.4711 67 -57.1770 68 -55.3505 69 -55.3509 70 -57.2385
71 -55.1952 72 -55.2973 73 -55.3399 74 -55.2727 75 -57.2821
76 -57.1317 77 -55.2644 78 -54.1304 79 -54.1844 80 -55.7118
81 -54.0954 82 -54.1469 83 -56.4190 84 -54.9905 85 -54.9782
86 -56.0012 87 -55.1495 88 -54.5896 89 -57.8279 90 -55.5577
91 -55.5683 92 -57.6825 93 -55.3756 94 -55.4012 95 -55.3813
96 -55.3600 97 -57.3044 98 -57.2517 99 -55.3969 100 -54.4951
101 -54.3813 102 -55.8144 103 -54.2638 104 -54.4737 105 -55.4119
106 -53.7383 107 -53.8019 108 -53.6016 109 -53.9302 110 -53.9996
111 -70.2322 112 -70.5737 113 -70.8594 114 -70.8174 115 -70.6479
116 -70.5312 117 -70.5535 118 -70.6535 119 -71.1472 120 -70.7549
121 -77.2266 122 -75.7974 123 -75.7712 124 -75.8989 125 -75.9584
126 -76.8224 127 -76.0496 128 -76.1465 129 -76.0992 130 -76.1099
131 -77.2586 132 -76.0476 133 -75.8959 134 -75.4863 135 -75.7283
136 -77.1649 137 -75.8073 138 -75.9772 139 -75.9702 140 -75.8421
141 -77.0760 142 -76.6547 143 -76.4084 144 -76.0189 145 -75.9441
146 -37.9103 147 -38.0667 148 -37.5871 149 -37.5892 150 -37.7130
151 -37.7328 152 -37.4531 153 -37.4636 154 -37.7210 155 -37.6181
156 -38.3696 157 -38.1716 158 -37.2353 159 -37.3692 160 -36.9232
161 -37.2431 162 -37.2930 163 -37.3809 164 -37.5371 165 -37.3978
166 -38.2532 167 -38.0758 168 -37.1993 169 -37.6768 170 -37.3712
171 -37.3985 172 -37.5792 173 -37.6779 174 -37.9947 175 -37.8306
176 -38.1376 177 -38.2289 178 -37.2334 179 -37.6404 180 -37.3283
181 -37.1607 182 -37.8303 183 -38.0669 184 -38.1483 185 -37.7191
186 -38.2895 187 -38.3269 188 -37.6570 189 -37.7012 190 -37.5574
191 -37.7744 192 -36.8265 193 -37.0023 194 -37.2941 195 -37.5267
196 -39.8156 197 -36.7691
E-fermi : -0.3392 XC(G=0): -7.3936 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9503 2.00000
2 -22.6549 2.00000
3 -22.6218 2.00000
4 -22.5827 2.00000
5 -22.5800 2.00000
6 -22.5329 2.00000
7 -22.5057 2.00000
8 -22.4905 2.00000
9 -22.4253 2.00000
10 -22.3984 2.00000
11 -22.3577 2.00000
12 -22.3535 2.00000
13 -22.3110 2.00000
14 -22.2481 2.00000
15 -22.1824 2.00000
16 -22.0552 2.00000
17 -22.0424 2.00000
18 -21.9308 2.00000
19 -21.8862 2.00000
20 -21.8491 2.00000
21 -21.8373 2.00000
22 -21.8127 2.00000
23 -21.7560 2.00000
24 -21.6947 2.00000
25 -21.4681 2.00000
26 -20.2421 2.00000
27 -19.9069 2.00000
28 -19.8435 2.00000
29 -19.8338 2.00000
30 -19.7332 2.00000
31 -19.6955 2.00000
32 -19.6892 2.00000
33 -19.6620 2.00000
34 -19.6196 2.00000
35 -19.3440 2.00000
36 -18.1270 2.00000
37 -18.0587 2.00000
38 -17.9318 2.00000
39 -17.8970 2.00000
40 -17.7061 2.00000
41 -17.2443 2.00000
42 -17.0909 2.00000
43 -17.0746 2.00000
44 -16.9312 2.00000
45 -16.8600 2.00000
46 -16.8034 2.00000
47 -16.7270 2.00000
48 -16.6469 2.00000
49 -16.5487 2.00000
50 -16.3547 2.00000
51 -15.9795 2.00000
52 -15.9098 2.00000
53 -15.8192 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3858.54413 -56.65520 -2948.80113 -189.92524 2254.91919 1115.49460
Hartree 5949.92731 9563.18584 6524.30095 -323.61598 1151.61423 204.63264
E(xc) -2772.91315 -2775.06894 -2772.43193 1.06078 5.77899 4.88365
Local -10729.39143-18241.36074-12269.71512 542.02074 -3335.20283 -1240.27353
n-local -1260.27938 -1259.03190 -1258.63481 -8.17322 -0.11608 -5.09159
augment 137.01432 139.30425 140.79553 -0.41095 2.29555 0.21538
Kinetic 11610.94247 11711.70552 11662.79768 -19.68200 -80.40328 -75.79613
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4264393 -13.1036292 -16.8712871 1.2741275 -1.1142242 4.0650196
in kB -12.1382098 -8.6318684 -11.1137707 0.8393172 -0.7339826 2.6777859
external PRESSURE = -10.6279496 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.232E+02 0.313E+02 -.252E+02 0.275E+02 -.346E+02 0.277E+02 -.424E+01 0.331E+01 -.255E+01 -.217E-03 0.181E-03 -.357E-05
-.221E+01 0.378E+02 -.613E+02 0.229E+01 -.422E+02 0.654E+02 -.826E-01 0.446E+01 -.403E+01 0.135E-04 -.289E-03 0.642E-04
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0.319E+02 -.242E+02 0.337E+02 -.321E+02 0.288E+02 -.375E+02 0.253E+00 -.466E+01 0.375E+01 0.199E-03 -.372E-03 0.226E-04
0.403E+02 -.268E+02 0.354E+02 -.447E+02 0.274E+02 -.394E+02 0.437E+01 -.570E+00 0.394E+01 -.237E-03 -.392E-03 -.120E-03
-.562E+02 0.208E+01 0.153E+02 0.606E+02 -.345E+01 -.189E+02 -.435E+01 0.137E+01 0.369E+01 -.125E-04 0.200E-03 0.800E-04
-.709E+02 -.882E+01 -.120E+02 0.765E+02 0.901E+01 0.137E+02 -.560E+01 -.191E+00 -.169E+01 0.340E-04 -.297E-04 0.164E-03
0.456E+02 -.279E+02 -.236E+02 -.499E+02 0.295E+02 0.272E+02 0.433E+01 -.155E+01 -.357E+01 -.211E-03 0.273E-03 0.282E-03
0.753E+02 -.175E+01 0.905E+01 -.809E+02 0.139E+01 -.107E+02 0.559E+01 0.369E+00 0.169E+01 -.364E-03 0.172E-04 -.186E-03
-.521E+02 -.360E+02 0.297E+02 0.569E+02 0.396E+02 -.299E+02 -.473E+01 -.359E+01 0.240E+00 0.138E-03 -.581E-04 -.607E-04
0.484E+02 0.322E+02 -.584E+01 -.531E+02 -.358E+02 0.604E+01 0.471E+01 0.357E+01 -.206E+00 -.157E-03 -.705E-04 0.444E-04
0.657E+02 0.180E+02 0.124E+02 -.699E+02 -.202E+02 -.161E+02 0.418E+01 0.217E+01 0.375E+01 -.173E-03 0.129E-03 -.347E-04
0.653E+02 0.131E+02 -.867E+01 -.709E+02 -.134E+02 0.102E+02 0.556E+01 0.269E+00 -.158E+01 -.482E-03 0.200E-03 0.171E-03
-.620E+02 -.320E+02 -.495E+02 0.661E+02 0.336E+02 0.533E+02 -.403E+01 -.165E+01 -.384E+01 0.477E-03 0.139E-03 0.502E-04
-.708E+02 -.844E+01 -.314E+02 0.766E+02 0.820E+01 0.301E+02 -.576E+01 0.249E+00 0.135E+01 0.386E-03 0.430E-05 -.370E-05
0.113E+02 -.673E+01 0.422E+02 -.106E+02 0.703E+01 -.481E+02 -.775E+00 -.293E+00 0.589E+01 -.338E-03 0.193E-03 0.795E-04
0.482E+02 -.339E+02 0.470E+02 -.520E+02 0.367E+02 -.504E+02 0.385E+01 -.280E+01 0.332E+01 -.377E-03 -.185E-04 0.201E-03
-.159E+01 0.143E+02 -.597E+02 0.110E+01 -.140E+02 0.654E+02 0.487E+00 -.249E+00 -.568E+01 -.211E-04 0.489E-04 0.152E-03
-.372E+02 0.288E+02 -.384E+02 0.412E+02 -.314E+02 0.416E+02 -.399E+01 0.264E+01 -.320E+01 0.211E-03 0.120E-03 0.237E-03
-.407E+02 -.251E+02 -.988E+01 0.454E+02 0.286E+02 0.999E+01 -.473E+01 -.359E+01 -.118E+00 0.970E-04 0.266E-03 -.373E-03
0.556E+02 0.316E+02 0.188E+02 -.604E+02 -.350E+02 -.189E+02 0.487E+01 0.337E+01 0.122E+00 0.871E-05 0.288E-03 -.214E-03
0.413E+02 0.308E+02 0.393E+02 -.445E+02 -.353E+02 -.417E+02 0.322E+01 0.444E+01 0.245E+01 0.633E-03 -.678E-05 0.221E-04
0.479E+02 0.295E+02 0.120E+02 -.538E+02 -.295E+02 -.128E+02 0.589E+01 0.114E-01 0.853E+00 0.561E-03 0.737E-05 0.125E-03
-.455E+02 -.328E+02 -.475E+02 0.483E+02 0.370E+02 0.503E+02 -.280E+01 -.426E+01 -.281E+01 -.274E-03 0.124E-03 0.224E-04
-.680E+02 -.675E+01 -.523E+02 0.737E+02 0.605E+01 0.539E+02 -.575E+01 0.703E+00 -.156E+01 -.417E-03 0.918E-04 0.106E-03
0.566E+01 -.260E+02 -.576E+02 -.733E+01 0.276E+02 0.627E+02 0.168E+01 -.164E+01 -.518E+01 0.623E-05 0.372E-03 0.159E-03
0.733E+02 0.113E+02 -.532E+00 -.791E+02 -.121E+02 0.170E+01 0.574E+01 0.776E+00 -.116E+01 0.169E-03 0.169E-03 -.180E-03
-.334E+02 -.266E+02 0.657E+02 0.349E+02 0.291E+02 -.708E+02 -.150E+01 -.242E+01 0.519E+01 0.325E-03 -.243E-03 -.504E-04
-.412E+02 -.180E+02 0.144E+02 0.470E+02 0.191E+02 -.154E+02 -.577E+01 -.110E+01 0.101E+01 -.383E-03 -.167E-03 -.782E-04
-.406E+02 0.213E+02 0.632E+02 0.429E+02 -.226E+02 -.684E+02 -.232E+01 0.135E+01 0.525E+01 0.243E-03 -.264E-03 -.559E-04
0.242E+02 -.179E+02 -.570E+02 -.266E+02 0.193E+02 0.622E+02 0.239E+01 -.138E+01 -.523E+01 -.841E-04 -.256E-03 -.931E-04
0.227E+02 0.496E+02 0.548E+02 -.227E+02 -.546E+02 -.578E+02 0.463E-01 0.504E+01 0.299E+01 -.478E-03 -.269E-03 0.273E-03
0.379E+02 0.218E+02 0.611E+02 -.414E+02 -.224E+02 -.658E+02 0.353E+01 0.635E+00 0.464E+01 -.543E-03 0.321E-04 0.197E-03
0.403E-01 -.454E+02 -.374E+02 -.154E+00 0.505E+02 0.403E+02 0.109E+00 -.508E+01 -.295E+01 -.465E-03 -.169E-03 -.248E-03
-.279E+02 -.337E+02 -.466E+02 0.313E+02 0.342E+02 0.514E+02 -.335E+01 -.485E+00 -.477E+01 -.342E-03 -.474E-04 0.203E-04
0.379E+02 -.156E+02 -.442E+02 -.400E+02 0.170E+02 0.495E+02 0.208E+01 -.141E+01 -.534E+01 0.143E-03 0.603E-04 0.830E-04
0.438E+02 -.287E+02 -.177E+02 -.486E+02 0.319E+02 0.182E+02 0.484E+01 -.310E+01 -.421E+00 0.234E-03 0.958E-04 0.986E-04
-.144E+02 0.263E+02 0.247E+02 0.166E+02 -.278E+02 -.298E+02 -.221E+01 0.155E+01 0.508E+01 -.163E-03 0.953E-04 -.733E-04
-.400E+02 0.360E+02 0.206E+02 0.449E+02 -.389E+02 -.211E+02 -.495E+01 0.290E+01 0.465E+00 -.357E-03 0.197E-03 0.284E-03
0.565E+02 0.240E+01 0.321E+02 -.621E+02 -.425E+01 -.365E+02 0.557E+01 0.185E+01 0.435E+01 0.173E-03 -.178E-03 0.165E-03
0.905E+01 -.174E+02 0.176E+02 -.120E+02 0.192E+02 -.224E+02 0.292E+01 -.178E+01 0.486E+01 0.279E-04 -.782E-04 0.209E-03
-----------------------------------------------------------------------------------------------
0.902E+01 0.600E+01 0.606E+02 0.353E-12 -.401E-12 -.977E-12 -.901E+01 -.598E+01 -.605E+02 -.217E-01 -.378E-01 -.116E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58303 5.94962 11.87888 0.000433 -0.011516 0.014617
0.28381 6.64192 12.47336 0.010447 -0.028423 0.025993
0.37903 7.91307 11.89029 -0.004423 0.009193 -0.007551
12.77110 8.03080 10.85812 0.007436 0.016110 -0.003794
1.30847 8.85205 12.32180 0.021103 0.003572 0.020694
2.12220 8.43431 13.36865 -0.011574 0.004236 -0.015180
2.04102 7.15276 0.46128 0.023403 0.009336 0.022151
1.12491 6.20574 0.02159 -0.021895 -0.011484 -0.012999
2.89480 7.11981 1.67639 -0.018037 -0.018200 -0.006913
3.02343 9.26081 0.73609 -0.003100 0.013584 -0.012812
3.65577 9.01292 3.10672 -0.008185 -0.015551 -0.025389
4.59186 10.03364 3.25320 0.002966 0.015160 0.020088
4.67275 10.74350 4.45235 0.021738 0.018902 -0.006478
3.81309 10.41020 5.49674 0.003870 0.018999 0.035517
2.87949 9.37563 5.35724 -0.020634 -0.006356 0.023903
2.80107 8.67783 4.16620 0.001146 0.002945 -0.003011
4.46300 12.20315 7.02259 -0.009418 -0.014825 -0.005293
5.85140 12.30083 7.04934 -0.003086 0.003503 -0.006276
6.43777 0.02446 7.62210 0.024916 0.007888 0.005113
5.63174 1.03317 8.15024 -0.018352 0.001024 0.009971
4.23830 0.94154 8.08104 0.028946 0.004680 0.003196
3.65928 13.22448 7.51486 0.002894 0.018036 0.002335
7.17651 2.04891 9.85899 0.001095 -0.024174 -0.008729
7.29702 3.41852 10.42833 0.022676 0.009870 0.026369
6.34586 4.23612 9.81024 -0.000371 -0.036107 -0.018159
5.66768 3.44239 8.76352 0.017556 -0.002542 0.018418
6.13939 5.56505 10.16305 0.024747 0.048159 0.039079
7.00695 6.04528 11.13704 -0.042294 -0.021987 -0.037694
7.98064 5.23605 11.72778 0.004226 0.028664 0.020543
8.14978 3.89208 11.41965 -0.017712 -0.038649 -0.019204
8.83268 6.08760 12.58425 -0.007376 0.002358 -0.010402
7.19912 7.43673 11.62425 0.019660 0.011374 0.009351
9.26930 8.53958 12.55957 0.007028 -0.000098 0.004782
10.27192 8.48073 0.06287 -0.013635 -0.009553 -0.001259
11.27042 9.44424 0.08382 0.002217 0.007017 0.005122
11.24920 10.49112 12.63693 -0.003437 -0.017833 0.007102
10.21783 10.59283 11.70391 0.006507 0.017266 -0.003639
9.22949 9.61543 11.65845 -0.010394 -0.005579 -0.003571
12.60834 11.92310 0.41939 0.000823 -0.003456 -0.005065
0.47649 12.05119 0.79890 -0.012881 -0.005617 -0.012392
0.79125 12.44294 2.10579 0.008508 0.004753 0.016848
13.22909 12.73919 2.99631 -0.005258 -0.003006 -0.004627
11.89621 12.71747 2.56278 0.004973 0.001414 0.003301
11.58077 12.29567 1.28799 0.008171 0.001517 0.001929
12.56545 12.25760 5.28711 -0.003504 -0.008880 -0.015721
12.61777 12.97106 6.56732 -0.018303 -0.007356 0.021028
0.20783 0.47935 6.50818 0.020014 0.008803 -0.023332
0.69554 0.53146 5.08477 -0.015127 -0.017220 0.027444
0.63085 1.16203 7.64537 -0.025669 -0.012768 0.012424
13.32763 0.96078 8.79203 0.006137 0.012691 -0.003658
12.15705 0.20789 8.76048 0.008377 0.005811 -0.002654
11.78877 12.83425 7.66911 -0.003565 -0.004030 -0.013267
11.45595 0.31840 10.05023 -0.014749 -0.003817 0.008122
0.05361 1.48611 10.20802 0.005540 -0.024110 -0.002935
11.92477 1.46420 12.21767 0.002773 0.003873 0.017809
10.57587 1.47236 12.61861 0.000148 -0.001974 -0.000246
10.21388 1.91306 0.41952 -0.003124 -0.002236 -0.005602
11.18673 2.38015 1.30431 -0.007324 0.001780 0.006589
12.53120 2.34761 0.92874 -0.000696 0.004795 0.008830
12.90129 1.88080 13.14216 -0.001349 -0.006774 -0.016279
9.78963 3.36882 3.06146 0.021088 -0.009603 -0.019214
8.84000 4.00419 2.25458 -0.011325 0.001592 0.015646
7.76810 4.68033 2.84207 -0.018040 0.010310 -0.003024
7.63532 4.72488 4.22786 0.012651 -0.007745 -0.010631
8.58291 4.07508 5.03183 -0.010118 0.005932 -0.001150
9.64956 3.39590 4.45679 -0.013020 0.004234 -0.000538
5.39545 5.34283 5.38652 -0.009444 -0.021389 -0.013531
5.12039 6.47993 6.33705 -0.018853 0.011748 0.015691
6.23034 7.33349 6.33274 -0.014274 -0.021949 -0.014490
7.17191 6.85067 5.30218 0.009976 0.012138 0.000652
6.38159 8.40543 7.20742 -0.010428 0.028125 0.025402
5.31416 8.60615 8.07061 0.022676 -0.020555 -0.026549
4.15942 7.82207 8.02631 -0.001164 0.026093 0.023361
4.02888 6.72768 7.17025 0.019317 -0.024266 -0.031261
3.16253 8.43645 8.94732 -0.014610 -0.011970 -0.003375
5.11956 9.69819 9.05169 -0.007072 0.011531 0.011704
3.05882 10.72023 10.02654 0.013173 -0.004167 0.003144
1.69727 10.87620 9.74780 -0.014886 -0.008428 -0.009833
1.02875 12.04448 10.09990 -0.004247 0.004718 0.000029
1.73388 13.11971 10.64671 -0.008227 0.000446 0.000402
3.06122 12.92163 11.03967 0.015100 0.016511 0.014301
3.71738 11.72444 10.75640 -0.001500 -0.006417 -0.003335
1.50207 3.63552 10.04945 -0.001960 0.002488 -0.024242
0.10290 3.05967 10.21293 -0.018088 -0.003106 0.025532
12.57377 3.57906 9.22753 0.010430 0.007811 -0.008587
12.96866 4.27594 8.13718 0.004752 -0.000741 -0.000628
0.90601 4.49730 7.85059 -0.013762 0.000550 -0.012854
1.86532 4.16337 8.74348 -0.014132 -0.009442 -0.006773
11.07539 5.82771 7.92295 -0.005612 0.006559 0.011545
10.86580 6.95070 7.00635 0.011715 -0.024887 0.000676
11.50826 6.66422 5.79296 0.009754 -0.000507 -0.012542
12.29621 5.41989 5.98067 -0.010119 0.002263 0.015148
11.38336 7.49127 4.67914 0.005747 -0.013654 -0.001612
10.62745 8.63821 4.89790 -0.001915 0.011393 -0.017630
10.10753 8.97009 6.15076 0.003756 -0.015845 0.015678
10.18537 8.13298 7.25099 -0.016105 0.027377 -0.000880
9.33317 10.21856 6.03063 -0.017644 0.029238 0.010265
10.09668 9.62602 3.92235 -0.006929 0.004283 0.003213
8.61128 11.65146 4.15057 0.004797 0.007284 0.013827
7.81492 11.53592 3.00803 -0.012016 -0.012976 -0.025307
7.01896 12.60475 2.59620 0.017435 0.015122 0.020986
7.02343 0.38969 3.34137 -0.001620 -0.005293 -0.007825
7.86202 0.51705 4.45444 -0.005104 -0.006247 -0.014278
8.65771 12.86194 4.85380 -0.005307 -0.015692 -0.012969
5.57515 1.74227 1.94037 0.002876 0.000988 0.000833
4.38613 2.46955 2.04321 0.002752 -0.006241 0.016344
3.74004 2.86958 0.87655 0.003937 -0.002491 0.008724
4.26070 2.53979 13.09298 0.011026 -0.003561 -0.013784
5.44792 1.81236 13.01415 -0.014276 0.004624 0.008042
6.12480 1.42119 0.69732 0.024702 -0.019634 0.006698
12.04828 6.84244 10.96056 0.000526 -0.004345 0.002660
3.40082 8.43565 1.83123 0.008596 0.011694 0.032014
6.19666 2.14184 8.83567 -0.000950 -0.003668 -0.000461
8.39984 7.42524 12.37906 0.007887 0.008098 -0.002537
13.40520 12.94967 4.39555 0.005348 0.004366 -0.011401
12.28365 1.04896 10.90216 0.013100 0.008923 -0.021830
6.70557 5.60048 4.87847 -0.008480 -0.024767 -0.007573
3.76451 9.59967 9.49079 -0.013151 -0.000364 0.003785
12.04336 4.99260 7.32928 0.009640 0.004501 -0.017813
9.30747 10.53484 4.66928 0.008068 -0.006655 -0.003841
3.77552 11.03368 6.71994 -0.002093 -0.021253 -0.026110
12.15117 4.83094 12.12723 0.000840 0.006501 -0.000017
12.53700 8.93248 10.06544 -0.002173 -0.008126 0.005085
3.09174 6.19016 2.44374 -0.002603 -0.003351 0.010745
3.33817 10.43174 0.59280 -0.003255 -0.011571 0.006018
12.28251 11.43049 12.63230 0.026802 0.021202 -0.004467
7.74234 1.02848 10.21141 -0.008175 0.019797 0.003997
4.81869 3.82022 7.96779 -0.017362 0.011000 -0.012360
9.74933 5.72512 13.30363 0.017282 -0.003641 0.010540
6.48898 8.40865 11.41514 -0.007581 0.002348 -0.012302
10.94000 2.75678 2.61645 -0.002494 0.000346 0.004754
11.95174 11.22716 5.04341 0.001298 0.006094 0.002201
1.53082 1.26283 4.58633 0.020526 0.017374 -0.011136
10.33851 13.27148 10.29018 -0.001015 0.000072 0.004130
2.26850 3.71966 11.01514 0.014619 -0.000971 0.017000
1.23487 1.00421 10.85111 -0.005584 0.031742 0.006663
4.69759 4.39311 5.09658 0.014100 0.020996 0.007801
8.16738 7.41187 4.86548 0.012474 0.006260 -0.006661
2.02627 8.03110 9.16455 0.003553 0.004143 -0.003143
5.93078 10.53963 9.39117 -0.001568 0.001238 -0.005799
6.19745 1.46153 3.14406 -0.007076 0.015915 0.004396
10.52581 5.62530 9.00447 -0.006171 -0.005100 -0.000739
13.04533 4.85427 5.20401 0.001024 0.003613 -0.010792
8.78001 10.83579 6.93825 0.006357 -0.013749 -0.012484
10.23952 9.65102 2.71480 0.003427 -0.007174 0.008774
1.35426 9.85881 11.91298 -0.001473 -0.003710 -0.002438
1.02422 5.22199 0.48082 -0.002344 0.002519 0.000243
5.23340 10.30227 2.41741 0.008734 0.003490 -0.014027
5.38416 11.56168 4.55313 -0.007711 -0.014493 -0.005150
2.19600 9.15869 6.17972 0.018661 0.011413 -0.016568
2.05800 7.89055 4.04456 -0.012306 -0.005158 0.004449
6.49085 11.49423 6.69931 0.008899 -0.005611 -0.003790
7.52207 0.08040 7.70599 -0.006565 -0.008534 0.004766
3.62007 1.72739 8.50781 -0.013338 0.000080 0.013529
2.58200 13.08263 7.51305 -0.004966 -0.002572 -0.002451
5.38205 6.18544 9.68688 0.003454 0.002787 -0.004583
8.92145 3.28037 11.88689 0.003760 0.003436 0.004236
10.28508 7.67867 0.79243 -0.000512 0.000295 0.004441
12.04324 9.40247 0.84998 -0.004151 -0.005363 -0.004193
10.17996 11.43589 11.01699 0.007484 -0.003964 -0.003675
8.42941 9.70126 10.92381 0.009611 0.006128 -0.001612
1.27576 11.79384 0.10414 0.001368 0.000282 -0.001009
1.83232 12.47586 2.42838 0.003986 -0.004932 -0.002659
11.09697 13.00835 3.24359 -0.003224 0.000568 0.005400
10.54225 12.22825 0.96758 0.002562 0.001047 0.000460
1.49998 1.81610 7.61818 0.017743 0.010299 -0.000768
10.91949 12.17449 7.69642 0.004752 0.001171 -0.000376
9.80803 1.09944 11.94340 0.001524 -0.004019 -0.004124
9.16735 1.86799 0.71957 0.002585 0.000687 -0.005507
13.29078 2.66247 1.64610 0.000382 0.002520 -0.001239
0.48793 1.84093 12.88577 0.005234 0.001127 0.002056
8.97303 4.03926 1.17718 0.001134 -0.000548 -0.007151
7.04852 5.20990 2.21543 0.004350 -0.006719 0.002039
8.48943 4.12639 6.11909 0.000284 -0.000059 -0.000655
10.40057 2.89699 5.07090 0.004510 0.001639 0.003913
7.25670 9.05530 7.22023 -0.008743 -0.006409 -0.004652
3.13249 6.11239 7.14895 -0.004623 -0.004059 -0.000707
1.12360 10.07624 9.28720 -0.001898 0.000770 -0.005405
13.43082 12.07192 9.93570 0.001054 -0.003636 -0.001017
3.58837 0.31945 11.55921 -0.007375 -0.010677 -0.007185
4.75553 11.59916 11.05141 -0.001360 0.009003 0.007498
13.24688 3.35843 11.22492 0.009306 -0.005001 -0.018421
11.51782 3.41684 9.43745 -0.002973 -0.007590 0.006737
1.17453 4.96363 6.90206 -0.001356 -0.005113 0.004361
2.91713 4.37646 8.55946 0.014579 0.000525 -0.008729
11.81593 7.24304 3.70902 -0.007864 0.000225 0.009074
9.73734 8.37829 8.21416 -0.001100 -0.002906 0.002498
7.79457 10.59629 2.45639 -0.005066 0.002041 0.001505
6.36395 12.48881 1.73469 -0.008553 -0.003142 -0.010762
7.84751 1.45293 5.00762 -0.005187 0.019964 0.006268
9.28982 12.95492 5.73414 0.003017 0.012535 0.013203
4.00051 2.72519 3.03117 0.004986 -0.000336 0.002108
2.82062 3.45127 0.95178 -0.012798 0.010567 0.006713
5.86414 1.52906 12.04787 0.003538 -0.007266 -0.013962
7.06371 0.87389 0.62106 -0.009358 0.002241 0.000619
11.26789 6.58959 10.34675 -0.016326 -0.005511 -0.013898
3.73799 2.85531 12.19222 -0.002928 -0.001262 0.005968
-----------------------------------------------------------------------------------
total drift: -0.019478 -0.022817 0.018706
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4249713751 eV
energy without entropy= -1428.4724112074 energy(sigma->0) = -1428.44078465
d Force =-0.9786179E-04[-0.292E-03, 0.967E-04] d Energy =-0.7235991E-04-0.255E-04
d Force = 0.1100633E+00[ 0.110E+00, 0.110E+00] d Ewald = 0.1100632E+00 0.136E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.2087987E-04 (-0.7609761E-02)
number of electron 692.0000010 magnetization
augmentation part 29.5178865 magnetization
free energy = -0.142842495051E+04 energy without entropy= -0.142847246627E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1175848E-03 (-0.1573047E-03)
number of electron 692.0000010 magnetization
augmentation part 29.5178348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9596
0.9596
free energy = -0.142842506810E+04 energy without entropy= -0.142847255371E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) : 0.1132325E-04 (-0.4242347E-05)
number of electron 692.0000010 magnetization
augmentation part 29.5177904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4958
0.9788 2.0128
free energy = -0.142842505677E+04 energy without entropy= -0.142847254693E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 4) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) : 0.1091808E-05 (-0.2233942E-05)
number of electron 692.0000010 magnetization
augmentation part 29.5177904 magnetization
free energy = -0.142842505568E+04 energy without entropy= -0.142847255725E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1042 2 -55.1906 3 -55.2086 4 -57.1260 5 -55.0481
6 -55.2563 7 -55.2716 8 -55.1579 9 -57.1962 10 -57.2200
11 -55.3187 12 -54.3974 13 -54.2812 14 -55.8328 15 -54.3393
16 -54.4510 17 -55.6421 18 -54.2224 19 -54.3182 20 -55.3587
21 -54.3744 22 -54.2099 23 -57.3760 24 -55.4891 25 -55.4854
26 -57.4230 27 -55.3899 28 -55.4971 29 -55.4604 30 -55.3080
31 -57.3525 32 -57.4041 33 -55.2721 34 -54.0750 35 -54.0287
36 -55.3915 37 -53.8427 38 -54.1045 39 -55.5334 40 -54.1020
41 -54.2686 42 -55.2157 43 -54.2269 44 -54.0837 45 -57.2672
46 -55.2926 47 -55.3727 48 -57.2584 49 -55.2395 50 -55.4473
51 -55.2126 52 -55.1598 53 -56.9025 54 -57.4613 55 -55.3321
56 -54.1606 57 -54.2500 58 -55.6553 59 -54.1359 60 -54.2306
61 -55.9363 62 -54.3386 63 -54.5167 64 -55.3607 65 -54.6273
66 -54.4706 67 -57.1770 68 -55.3499 69 -55.3511 70 -57.2384
71 -55.1943 72 -55.2965 73 -55.3404 74 -55.2728 75 -57.2823
76 -57.1315 77 -55.2655 78 -54.1312 79 -54.1853 80 -55.7124
81 -54.0958 82 -54.1475 83 -56.4185 84 -54.9891 85 -54.9780
86 -56.0010 87 -55.1494 88 -54.5899 89 -57.8279 90 -55.5581
91 -55.5681 92 -57.6818 93 -55.3752 94 -55.4014 95 -55.3809
96 -55.3600 97 -57.3046 98 -57.2516 99 -55.3976 100 -54.4954
101 -54.3818 102 -55.8146 103 -54.2646 104 -54.4743 105 -55.4122
106 -53.7385 107 -53.8025 108 -53.6019 109 -53.9305 110 -53.9993
111 -70.2318 112 -70.5728 113 -70.8594 114 -70.8179 115 -70.6479
116 -70.5306 117 -70.5530 118 -70.6535 119 -71.1470 120 -70.7549
121 -77.2274 122 -75.7990 123 -75.7704 124 -75.9005 125 -75.9574
126 -76.8232 127 -76.0505 128 -76.1448 129 -76.0987 130 -76.1101
131 -77.2588 132 -76.0465 133 -75.8958 134 -75.4856 135 -75.7267
136 -77.1644 137 -75.8091 138 -75.9764 139 -75.9724 140 -75.8410
141 -77.0769 142 -76.6546 143 -76.4071 144 -76.0204 145 -75.9439
146 -37.9107 147 -38.0673 148 -37.5862 149 -37.5904 150 -37.7148
151 -37.7322 152 -37.4528 153 -37.4641 154 -37.7187 155 -37.6176
156 -38.3688 157 -38.1712 158 -37.2352 159 -37.3702 160 -36.9245
161 -37.2441 162 -37.2929 163 -37.3817 164 -37.5364 165 -37.3968
166 -38.2505 167 -38.0770 168 -37.1995 169 -37.6765 170 -37.3708
171 -37.3985 172 -37.5767 173 -37.6792 174 -37.9950 175 -37.8291
176 -38.1390 177 -38.2287 178 -37.2342 179 -37.6413 180 -37.3309
181 -37.1612 182 -37.8326 183 -38.0656 184 -38.1495 185 -37.7178
186 -38.2902 187 -38.3275 188 -37.6576 189 -37.6999 190 -37.5566
191 -37.7739 192 -36.8276 193 -37.0016 194 -37.2929 195 -37.5279
196 -39.8138 197 -36.7696
E-fermi : -0.3394 XC(G=0): -7.3936 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9500 2.00000
2 -22.6542 2.00000
3 -22.6254 2.00000
4 -22.5825 2.00000
5 -22.5811 2.00000
6 -22.5321 2.00000
7 -22.5052 2.00000
8 -22.4907 2.00000
9 -22.4244 2.00000
10 -22.3981 2.00000
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18 -21.9318 2.00000
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22 -21.8140 2.00000
23 -21.7557 2.00000
24 -21.6954 2.00000
25 -21.4657 2.00000
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98 -11.4051 2.00000
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118 -10.1580 2.00000
119 -10.1337 2.00000
120 -10.0582 2.00000
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122 -9.9611 2.00000
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128 -9.3706 2.00000
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142 -8.4226 2.00000
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149 -7.9732 2.00000
150 -7.8645 2.00000
151 -7.8191 2.00000
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166 -7.1120 2.00000
167 -7.0946 2.00000
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211 -5.9610 2.00000
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214 -5.8961 2.00000
215 -5.8692 2.00000
216 -5.8618 2.00000
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254 -4.9174 2.00000
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260 -4.7365 2.00000
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262 -4.6825 2.00000
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266 -4.5158 2.00000
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315 -2.1890 2.00000
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324 -1.7672 2.00000
325 -1.7554 2.00000
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340 -1.2748 2.00000
341 -1.1586 2.00000
342 -0.8494 2.00185
343 -0.6775 2.03793
344 -0.5950 2.07011
345 -0.4985 1.97780
346 -0.4773 1.91231
347 0.5323 -0.00000
348 0.6370 -0.00000
349 0.8317 -0.00000
350 0.8914 -0.00000
351 1.0727 -0.00000
352 1.1924 -0.00000
353 1.6526 -0.00000
354 1.6740 -0.00000
355 1.8226 -0.00000
356 1.8446 -0.00000
357 1.8943 -0.00000
358 1.9631 -0.00000
359 1.9763 -0.00000
360 2.1603 -0.00000
361 2.2227 -0.00000
362 2.7324 -0.00000
363 2.9690 -0.00000
364 3.0680 -0.00000
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370 3.3558 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.125 -4.357 -0.448 -0.029 -0.317 -0.105 -0.003 -0.071
-4.357 2.232 0.283 0.050 0.243 0.067 0.003 0.046
-0.448 0.283 1.881 -0.203 0.250 0.203 -0.040 0.035
-0.029 0.050 -0.203 1.399 0.206 -0.040 0.119 0.027
-0.317 0.243 0.250 0.206 1.532 0.035 0.027 0.131
-0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.040 0.119 0.027 -0.007 0.011 0.003
-0.071 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3857.95728 -56.41792 -2949.54253 -190.26721 2254.61024 1115.38471
Hartree 5950.23563 9563.65833 6523.63642 -323.71684 1151.45097 204.56259
E(xc) -2772.90399 -2775.06170 -2772.42604 1.05956 5.77858 4.88334
Local -10730.25120-18242.16670-12268.26395 542.42856 -3334.76943 -1240.10223
n-local -1260.25963 -1259.02242 -1258.61290 -8.16784 -0.11534 -5.08979
augment 137.01553 139.30807 140.79518 -0.40977 2.29576 0.21642
Kinetic 11610.84133 11711.75160 11662.73659 -19.67404 -80.38719 -75.80527
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4620804 -13.1332073 -16.8596868 1.2524183 -1.1364061 4.0497704
in kB -12.1616879 -8.6513527 -11.1061291 0.8250165 -0.7485948 2.6677407
external PRESSURE = -10.6397232 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.472E+02 -.142E+02 -.764E+02 0.508E+02 0.153E+02 0.787E+02 -.356E+01 -.112E+01 -.226E+01 0.115E-02 0.190E-02 -.955E-03
-.542E+02 0.692E+02 -.967E+02 0.547E+02 -.698E+02 0.973E+02 -.522E+00 0.646E+00 -.579E+00 0.184E-04 0.299E-03 -.940E-03
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-----------------------------------------------------------------------------------------------
0.890E+01 0.588E+01 0.606E+02 0.108E-11 -.359E-12 -.103E-12 -.894E+01 -.593E+01 -.606E+02 0.176E-01 0.219E-01 0.499E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58330 5.94992 11.87870 0.000622 -0.010221 0.013291
0.28416 6.64209 12.47327 0.002532 -0.019294 0.016375
0.37919 7.91344 11.89019 -0.001735 0.005564 -0.002393
12.77129 8.03112 10.85811 0.004517 0.010453 -0.003608
1.30859 8.85251 12.32187 0.013849 0.001078 0.013634
2.12222 8.43467 13.36853 -0.003094 0.005186 -0.004895
2.04136 7.15314 0.46118 0.013603 0.001967 0.015118
1.12514 6.20595 0.02130 -0.011831 -0.005247 -0.005460
2.89498 7.12006 1.67619 -0.015502 -0.012945 -0.003838
3.02345 9.26124 0.73619 -0.006377 0.005221 -0.013430
3.65589 9.01302 3.10656 -0.004879 -0.010385 -0.017058
4.59197 10.03389 3.25315 0.002681 0.011627 0.015280
4.67289 10.74356 4.45231 0.013642 0.014896 0.000927
3.81321 10.41006 5.49692 0.002179 0.010055 0.018978
2.87955 9.37524 5.35735 -0.009869 0.001789 0.013539
2.80127 8.67769 4.16601 -0.001601 0.004386 0.003599
4.46284 12.20285 7.02248 -0.006195 -0.007346 -0.004208
5.85128 12.30062 7.04911 0.001424 0.008692 -0.002385
6.43783 0.02446 7.62171 0.017347 0.003038 0.005189
5.63165 1.03319 8.14984 -0.010433 -0.002334 0.008671
4.23836 0.94150 8.08057 0.013908 0.008597 0.007502
3.65912 13.22442 7.51452 0.003654 0.013993 0.002325
7.17665 2.04872 9.85830 -0.000271 -0.013264 -0.004751
7.29721 3.41838 10.42800 0.011730 0.003487 0.014579
6.34572 4.23575 9.81005 0.002921 -0.017004 -0.006959
5.66753 3.44233 8.76353 0.009389 -0.003253 0.008964
6.13925 5.56497 10.16336 0.013018 0.028665 0.018774
7.00658 6.04486 11.13691 -0.022352 -0.008882 -0.017131
7.98069 5.23593 11.72762 -0.001168 0.012792 0.011804
8.14992 3.89180 11.41903 -0.010229 -0.025128 -0.007102
8.83261 6.08722 12.58393 0.001647 0.006725 -0.001077
7.19896 7.43644 11.62442 0.013094 0.012088 0.004116
9.26908 8.53938 12.55968 0.005552 -0.001096 0.002475
10.27183 8.48032 0.06281 -0.011971 -0.006999 0.001377
11.27034 9.44394 0.08388 -0.001746 0.006174 0.000181
11.24870 10.49079 12.63698 0.003926 -0.007272 0.005364
10.21717 10.59286 11.70408 0.008577 0.009245 -0.000450
9.22891 9.61530 11.65859 -0.004898 -0.006252 0.000372
12.60773 11.92304 0.41944 0.002092 -0.001562 -0.002944
0.47582 12.05113 0.79896 -0.007879 -0.002751 -0.006090
0.79075 12.44297 2.10593 0.002074 0.001534 0.008767
13.22852 12.73910 2.99637 -0.001532 -0.000227 -0.004275
11.89564 12.71740 2.56291 0.003419 0.001240 0.002851
11.58018 12.29552 1.28812 0.006667 0.003056 0.001901
12.56519 12.25747 5.28719 -0.001047 -0.005198 -0.013541
12.61752 12.97088 6.56752 -0.009010 -0.003728 0.009778
0.20758 0.47945 6.50804 0.012282 0.004076 -0.013187
0.69498 0.53159 5.08488 -0.004955 -0.011280 0.014281
0.63039 1.16213 7.64535 -0.011486 -0.006628 0.007871
13.32754 0.96075 8.79213 0.002152 0.010679 -0.005914
12.15703 0.20776 8.76054 0.004127 0.004071 -0.001515
11.78870 12.83397 7.66919 -0.002479 0.001009 -0.005868
11.45574 0.31820 10.05032 -0.007720 -0.000697 0.006974
0.05352 1.48606 10.20798 0.003713 -0.020229 0.001278
11.92465 1.46427 12.21777 0.001864 0.000001 0.008497
10.57573 1.47241 12.61858 -0.001262 -0.002002 0.000135
10.21371 1.91319 0.41941 -0.003228 -0.001218 -0.002004
11.18664 2.38025 1.30422 -0.005235 0.000673 0.005957
12.53115 2.34766 0.92870 -0.000824 0.003415 0.006465
12.90122 1.88076 13.14205 -0.000168 -0.003437 -0.008515
9.78984 3.36877 3.06145 0.013413 -0.005788 -0.013743
8.84008 4.00430 2.25473 -0.006710 -0.000198 0.009094
7.76821 4.68048 2.84228 -0.011725 0.004683 -0.002752
7.63557 4.72477 4.22804 0.007451 -0.003455 -0.008157
8.58300 4.07496 5.03201 -0.006345 0.003159 -0.002336
9.64958 3.39576 4.45686 -0.007119 0.001792 -0.002062
5.39567 5.34272 5.38687 -0.002186 -0.013091 -0.012906
5.12061 6.47997 6.33745 -0.010420 0.006518 0.004377
6.23054 7.33344 6.33305 -0.009187 -0.011761 -0.011115
7.17221 6.85073 5.30256 0.009157 0.006690 -0.004414
6.38183 8.40565 7.20777 -0.007067 0.015176 0.011128
5.31454 8.60619 8.07062 0.008920 -0.010889 -0.011352
4.15968 7.82234 8.02652 -0.002112 0.013271 0.012363
4.02926 6.72770 7.17028 0.007595 -0.013755 -0.015790
3.16270 8.43670 8.94727 -0.010668 -0.006713 -0.000389
5.11983 9.69845 9.05180 -0.008039 0.006785 0.008153
3.05902 10.72065 10.02660 0.009783 -0.007568 0.000250
1.69734 10.87638 9.74778 -0.009528 -0.006664 -0.006882
1.02864 12.04457 10.09990 0.000358 0.004826 0.001254
1.73386 13.11979 10.64662 -0.008011 0.007709 0.004028
3.06137 12.92214 11.03950 0.006222 0.007866 0.009794
3.71759 11.72498 10.75629 -0.002137 -0.008902 -0.003012
1.50201 3.63554 10.04975 -0.001679 0.001796 -0.016027
0.10269 3.05963 10.21328 -0.008736 -0.003549 0.009527
12.57385 3.57904 9.22762 0.003103 0.007044 -0.006519
12.96876 4.27604 8.13738 0.003802 -0.001445 -0.002254
0.90600 4.49759 7.85096 -0.011046 -0.002288 -0.008547
1.86525 4.16368 8.74394 -0.009052 -0.010015 -0.007840
11.07552 5.82777 7.92299 -0.005407 0.002427 0.012101
10.86615 6.95065 7.00644 0.007488 -0.014396 -0.000803
11.50878 6.66425 5.79306 0.003677 0.000135 -0.004940
12.29652 5.42000 5.98090 -0.005379 -0.003478 0.010328
11.38378 7.49118 4.67931 0.002139 -0.006738 -0.003536
10.62780 8.63819 4.89796 -0.002886 0.007898 -0.013469
10.10782 8.97002 6.15095 0.002009 -0.007837 0.003200
10.18555 8.13312 7.25106 -0.010311 0.013610 0.001721
9.33330 10.21854 6.03058 -0.013925 0.023073 0.007059
10.09687 9.62582 3.92232 -0.006918 0.004269 0.006904
8.61134 11.65138 4.15048 0.003298 -0.000207 0.008192
7.81492 11.53576 3.00775 -0.005929 -0.010599 -0.015797
7.01907 12.60469 2.59606 0.012828 0.007879 0.012714
7.02352 0.38938 3.34131 -0.005468 0.003388 -0.007071
7.86214 0.51679 4.45430 -0.006243 -0.001169 -0.011131
8.65783 12.86172 4.85376 -0.003412 -0.013011 -0.009864
5.57512 1.74214 1.94040 0.005527 -0.001235 -0.001957
4.38597 2.46922 2.04324 0.006410 -0.006260 0.010015
3.74011 2.86941 0.87650 0.003329 -0.001740 0.006143
4.26099 2.53984 13.09282 0.008199 -0.002722 -0.006486
5.44816 1.81245 13.01411 -0.008843 -0.000148 0.005788
6.12502 1.42108 0.69736 0.015935 -0.013533 0.006970
12.04848 6.84259 10.96029 -0.000168 -0.003045 0.003474
3.40111 8.43599 1.83127 0.002667 0.004039 0.019823
6.19664 2.14180 8.83525 -0.001433 -0.003637 0.000826
8.39961 7.42496 12.37912 0.009197 0.007987 -0.003372
13.40476 12.94975 4.39554 0.005021 0.002883 -0.006214
12.28354 1.04898 10.90208 0.009087 0.007937 -0.015459
6.70588 5.60035 4.87879 -0.011662 -0.018896 -0.005767
3.76468 9.59998 9.49081 -0.011264 0.000157 0.003632
12.04354 4.99257 7.32928 0.006398 0.004663 -0.012843
9.30763 10.53469 4.66920 0.005911 -0.004171 -0.004555
3.77557 11.03343 6.71977 -0.005097 -0.017906 -0.015275
12.15146 4.83128 12.12704 -0.001699 0.001347 0.002694
12.53702 8.93276 10.06554 -0.002713 -0.004202 -0.000037
3.09174 6.19044 2.44357 -0.002300 -0.006118 0.011386
3.33776 10.43219 0.59307 0.003079 -0.005515 0.002919
12.28214 11.43062 12.63236 0.019577 0.011062 -0.007407
7.74269 1.02851 10.21058 -0.007014 0.010727 0.009655
4.81818 3.82017 7.96800 -0.007647 0.009211 -0.008245
9.74949 5.72487 13.30327 0.009393 -0.001153 0.007159
6.48865 8.40829 11.41521 -0.002377 0.001933 -0.011077
10.94007 2.75684 2.61640 -0.000903 -0.001185 0.004219
11.95162 11.22697 5.04359 0.000246 0.004082 -0.000585
1.53016 1.26316 4.58617 0.016613 0.007712 -0.003597
10.33840 13.27123 10.29044 -0.002771 0.000711 0.001840
2.26837 3.71954 11.01567 0.011387 -0.000228 0.007619
1.23472 1.00446 10.85118 -0.002541 0.021413 0.004380
4.69793 4.39306 5.09691 0.006191 0.015410 0.003756
8.16769 7.41188 4.86576 0.007662 0.005891 -0.006976
2.02642 8.03160 9.16451 -0.001031 -0.002621 -0.003442
5.93105 10.53985 9.39119 -0.000753 0.002388 -0.004023
6.19729 1.46126 3.14409 -0.002632 0.014631 0.006745
10.52576 5.62519 9.00442 -0.004529 -0.003450 -0.002042
13.04575 4.85445 5.20420 -0.002677 0.002973 -0.010114
8.77998 10.83564 6.93806 0.004022 -0.009168 -0.006979
10.23965 9.65055 2.71479 0.002621 -0.003457 0.005766
1.35421 9.85932 11.91318 -0.001122 -0.003671 -0.002350
1.02458 5.22220 0.48037 -0.002592 0.000263 0.001831
5.23341 10.30271 2.41717 0.006122 0.002122 -0.010089
5.38405 11.56176 4.55317 -0.004739 -0.011228 -0.004803
2.19619 9.15830 6.17971 0.015217 0.010023 -0.013307
2.05812 7.89039 4.04435 -0.010157 -0.003346 0.003928
6.49092 11.49402 6.69923 0.006897 -0.004359 -0.003338
7.52214 0.08031 7.70570 -0.007203 -0.008384 0.004502
3.61976 1.72736 8.50741 -0.007149 -0.005236 0.010323
2.58171 13.08245 7.51270 -0.000123 -0.000775 -0.001823
5.38178 6.18537 9.68728 0.004659 0.001895 -0.003793
8.92184 3.28016 11.88601 0.002966 0.003727 0.004342
10.28513 7.67834 0.79247 -0.001246 0.000102 0.003200
12.04336 9.40208 0.84977 -0.003601 -0.004902 -0.003021
10.17927 11.43587 11.01729 0.007865 -0.000801 -0.005649
8.42864 9.70116 10.92432 0.007725 0.006230 -0.004374
1.27504 11.79385 0.10420 0.002802 -0.000079 -0.002021
1.83173 12.47574 2.42841 0.007450 -0.004250 -0.001484
11.09634 13.00818 3.24379 -0.001126 0.000359 0.003922
10.54159 12.22805 0.96777 0.004385 0.001314 0.000658
1.49967 1.81647 7.61808 0.010479 0.004755 -0.000375
10.91962 12.17416 7.69675 0.001651 -0.000891 -0.000942
9.80783 1.09948 11.94341 0.002576 -0.003885 -0.004305
9.16715 1.86829 0.71949 0.003681 0.000394 -0.005912
13.29073 2.66252 1.64610 -0.000115 0.002122 -0.001921
0.48786 1.84087 12.88571 0.005302 0.000999 0.001542
8.97321 4.03949 1.17711 -0.000319 -0.000520 0.000382
7.04877 5.21000 2.21569 0.000846 -0.004075 -0.000138
8.48960 4.12597 6.11926 -0.000442 0.000885 0.000111
10.40074 2.89668 5.07084 0.001825 0.003421 0.002938
7.25682 9.05545 7.22054 -0.004865 -0.003705 -0.004870
3.13283 6.11242 7.14905 -0.004185 -0.003732 -0.001064
1.12382 10.07640 9.28717 -0.002694 -0.000937 -0.005923
13.43072 12.07182 9.93586 -0.000079 -0.003042 -0.001196
3.58832 0.31995 11.55877 -0.004121 -0.005182 -0.003449
4.75582 11.59984 11.05111 -0.001431 0.008500 0.007764
13.24683 3.35830 11.22493 0.005695 -0.002769 -0.009143
11.51778 3.41654 9.43735 0.000660 -0.006417 0.005506
1.17461 4.96407 6.90268 -0.000429 -0.003426 0.000087
2.91717 4.37703 8.56012 0.010710 -0.000597 -0.008617
11.81645 7.24303 3.70933 -0.006950 -0.000731 0.005703
9.73760 8.37839 8.21423 -0.002121 -0.002570 0.003489
7.79469 10.59612 2.45619 -0.005384 0.001528 0.000832
6.36396 12.48856 1.73438 -0.005031 -0.000891 -0.005259
7.84755 1.45273 5.00755 -0.005162 0.017582 0.004566
9.29005 12.95480 5.73417 0.000427 0.011880 0.009729
4.00030 2.72459 3.03113 0.003190 0.001126 0.005466
2.82060 3.45105 0.95170 -0.011156 0.009666 0.006190
5.86457 1.52918 12.04774 0.001588 -0.005913 -0.009786
7.06385 0.87393 0.62114 -0.005463 -0.000182 0.000447
11.26789 6.58978 10.34644 -0.011114 -0.004316 -0.009507
3.73839 2.85552 12.19212 -0.003849 -0.000920 0.004568
-----------------------------------------------------------------------------------
total drift: -0.022985 -0.029619 0.020847
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4250556829 eV
energy without entropy= -1428.4725572451 energy(sigma->0) = -1428.44088954
d Force = 0.9490034E-04[-0.299E-04, 0.220E-03] d Energy = 0.8430785E-04 0.106E-04
d Force =-0.8272079E-01[-0.827E-01,-0.827E-01] d Ewald =-0.8272056E-01-0.230E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1644082E-03 (-0.1221045E-01)
number of electron 692.0000010 magnetization
augmentation part 29.5176619 magnetization
free energy = -0.142842522118E+04 energy without entropy= -0.142847273869E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.1931436E-03 (-0.2502508E-03)
number of electron 692.0000010 magnetization
augmentation part 29.5180739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9507
0.9507
free energy = -0.142842541433E+04 energy without entropy= -0.142847298131E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.1585382E-04 (-0.6127613E-05)
number of electron 692.0000010 magnetization
augmentation part 29.5179706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4916
0.9721 2.0111
free energy = -0.142842539847E+04 energy without entropy= -0.142847295885E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) : 0.2726883E-06 (-0.3617628E-05)
number of electron 692.0000010 magnetization
augmentation part 29.5179706 magnetization
free energy = -0.142842539820E+04 energy without entropy= -0.142847296225E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1046 2 -55.1910 3 -55.2092 4 -57.1268 5 -55.0489
6 -55.2572 7 -55.2722 8 -55.1580 9 -57.1957 10 -57.2203
11 -55.3178 12 -54.3968 13 -54.2803 14 -55.8316 15 -54.3377
16 -54.4499 17 -55.6418 18 -54.2224 19 -54.3177 20 -55.3585
21 -54.3737 22 -54.2094 23 -57.3763 24 -55.4891 25 -55.4852
26 -57.4231 27 -55.3899 28 -55.4975 29 -55.4606 30 -55.3079
31 -57.3528 32 -57.4044 33 -55.2718 34 -54.0747 35 -54.0283
36 -55.3910 37 -53.8425 38 -54.1047 39 -55.5339 40 -54.1021
41 -54.2687 42 -55.2162 43 -54.2278 44 -54.0848 45 -57.2679
46 -55.2927 47 -55.3725 48 -57.2581 49 -55.2388 50 -55.4470
51 -55.2125 52 -55.1603 53 -56.9031 54 -57.4622 55 -55.3325
56 -54.1610 57 -54.2504 58 -55.6556 59 -54.1361 60 -54.2310
61 -55.9363 62 -54.3381 63 -54.5164 64 -55.3605 65 -54.6274
66 -54.4707 67 -57.1761 68 -55.3494 69 -55.3508 70 -57.2388
71 -55.1949 72 -55.2966 73 -55.3398 74 -55.2723 75 -57.2823
76 -57.1318 77 -55.2647 78 -54.1309 79 -54.1849 80 -55.7121
81 -54.0957 82 -54.1471 83 -56.4186 84 -54.9903 85 -54.9783
86 -56.0013 87 -55.1497 88 -54.5899 89 -57.8285 90 -55.5576
91 -55.5680 92 -57.6818 93 -55.3753 94 -55.4010 95 -55.3806
96 -55.3598 97 -57.3050 98 -57.2511 99 -55.3973 100 -54.4952
101 -54.3818 102 -55.8143 103 -54.2643 104 -54.4741 105 -55.4122
106 -53.7386 107 -53.8026 108 -53.6020 109 -53.9307 110 -53.9998
111 -70.2314 112 -70.5723 113 -70.8597 114 -70.8184 115 -70.6484
116 -70.5315 117 -70.5523 118 -70.6537 119 -71.1473 120 -70.7550
121 -77.2271 122 -75.7984 123 -75.7720 124 -75.8984 125 -75.9590
126 -76.8218 127 -76.0512 128 -76.1448 129 -76.0986 130 -76.1101
131 -77.2594 132 -76.0483 133 -75.8935 134 -75.4870 135 -75.7265
136 -77.1654 137 -75.8083 138 -75.9777 139 -75.9712 140 -75.8422
141 -77.0765 142 -76.6560 143 -76.4068 144 -76.0218 145 -75.9431
146 -37.9105 147 -38.0670 148 -37.5845 149 -37.5918 150 -37.7159
151 -37.7309 152 -37.4521 153 -37.4671 154 -37.7216 155 -37.6179
156 -38.3693 157 -38.1718 158 -37.2359 159 -37.3693 160 -36.9239
161 -37.2437 162 -37.2923 163 -37.3805 164 -37.5370 165 -37.3973
166 -38.2508 167 -38.0761 168 -37.1996 169 -37.6777 170 -37.3718
171 -37.3984 172 -37.5779 173 -37.6792 174 -37.9944 175 -37.8294
176 -38.1386 177 -38.2283 178 -37.2346 179 -37.6403 180 -37.3302
181 -37.1605 182 -37.8314 183 -38.0666 184 -38.1487 185 -37.7169
186 -38.2901 187 -38.3275 188 -37.6591 189 -37.6985 190 -37.5551
191 -37.7728 192 -36.8264 193 -37.0006 194 -37.2923 195 -37.5293
196 -39.8135 197 -36.7694
E-fermi : -0.3397 XC(G=0): -7.3936 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9511 2.00000
2 -22.6562 2.00000
3 -22.6239 2.00000
4 -22.5824 2.00000
5 -22.5814 2.00000
6 -22.5322 2.00000
7 -22.5061 2.00000
8 -22.4920 2.00000
9 -22.4245 2.00000
10 -22.3986 2.00000
11 -22.3581 2.00000
12 -22.3532 2.00000
13 -22.3119 2.00000
14 -22.2469 2.00000
15 -22.1833 2.00000
16 -22.0553 2.00000
17 -22.0415 2.00000
18 -21.9332 2.00000
19 -21.8832 2.00000
20 -21.8490 2.00000
21 -21.8383 2.00000
22 -21.8159 2.00000
23 -21.7570 2.00000
24 -21.6967 2.00000
25 -21.4638 2.00000
26 -20.2423 2.00000
27 -19.9073 2.00000
28 -19.8441 2.00000
29 -19.8350 2.00000
30 -19.7335 2.00000
31 -19.6958 2.00000
32 -19.6879 2.00000
33 -19.6618 2.00000
34 -19.6200 2.00000
35 -19.3429 2.00000
36 -18.1261 2.00000
37 -18.0586 2.00000
38 -17.9317 2.00000
39 -17.8965 2.00000
40 -17.7060 2.00000
41 -17.2443 2.00000
42 -17.0905 2.00000
43 -17.0743 2.00000
44 -16.9311 2.00000
45 -16.8593 2.00000
46 -16.8027 2.00000
47 -16.7265 2.00000
48 -16.6467 2.00000
49 -16.5487 2.00000
50 -16.3546 2.00000
51 -15.9791 2.00000
52 -15.9095 2.00000
53 -15.8188 2.00000
54 -15.7093 2.00000
55 -15.5779 2.00000
56 -15.3209 2.00000
57 -15.2365 2.00000
58 -15.2091 2.00000
59 -15.0354 2.00000
60 -14.9624 2.00000
61 -14.9470 2.00000
62 -14.7385 2.00000
63 -14.7058 2.00000
64 -14.6775 2.00000
65 -14.3803 2.00000
66 -14.2894 2.00000
67 -14.2488 2.00000
68 -14.1827 2.00000
69 -14.1518 2.00000
70 -14.1319 2.00000
71 -14.0435 2.00000
72 -13.9857 2.00000
73 -13.9420 2.00000
74 -13.9314 2.00000
75 -13.8819 2.00000
76 -13.8214 2.00000
77 -13.6658 2.00000
78 -13.5927 2.00000
79 -13.4456 2.00000
80 -13.3351 2.00000
81 -12.9981 2.00000
82 -12.8742 2.00000
83 -12.8465 2.00000
84 -12.7424 2.00000
85 -12.6145 2.00000
86 -12.5246 2.00000
87 -12.5127 2.00000
88 -12.4570 2.00000
89 -12.4017 2.00000
90 -12.2411 2.00000
91 -12.1305 2.00000
92 -11.9605 2.00000
93 -11.9223 2.00000
94 -11.6988 2.00000
95 -11.6692 2.00000
96 -11.5736 2.00000
97 -11.4196 2.00000
98 -11.4050 2.00000
99 -11.2739 2.00000
100 -11.1648 2.00000
101 -11.1277 2.00000
102 -11.0252 2.00000
103 -10.9972 2.00000
104 -10.9547 2.00000
105 -10.9341 2.00000
106 -10.8534 2.00000
107 -10.7915 2.00000
108 -10.6447 2.00000
109 -10.6100 2.00000
110 -10.5243 2.00000
111 -10.5003 2.00000
112 -10.4817 2.00000
113 -10.3745 2.00000
114 -10.3324 2.00000
115 -10.2912 2.00000
116 -10.2300 2.00000
117 -10.2199 2.00000
118 -10.1581 2.00000
119 -10.1339 2.00000
120 -10.0579 2.00000
121 -10.0076 2.00000
122 -9.9609 2.00000
123 -9.8741 2.00000
124 -9.7516 2.00000
125 -9.6655 2.00000
126 -9.5267 2.00000
127 -9.4235 2.00000
128 -9.3711 2.00000
129 -9.2803 2.00000
130 -9.1700 2.00000
131 -9.1312 2.00000
132 -9.0697 2.00000
133 -9.0557 2.00000
134 -8.9967 2.00000
135 -8.9038 2.00000
136 -8.8128 2.00000
137 -8.7717 2.00000
138 -8.7551 2.00000
139 -8.7392 2.00000
140 -8.6611 2.00000
141 -8.6516 2.00000
142 -8.4227 2.00000
143 -8.3576 2.00000
144 -8.3057 2.00000
145 -8.2375 2.00000
146 -8.0980 2.00000
147 -8.0618 2.00000
148 -8.0343 2.00000
149 -7.9732 2.00000
150 -7.8643 2.00000
151 -7.8191 2.00000
152 -7.8025 2.00000
153 -7.7526 2.00000
154 -7.7403 2.00000
155 -7.6715 2.00000
156 -7.6262 2.00000
157 -7.5825 2.00000
158 -7.5263 2.00000
159 -7.4853 2.00000
160 -7.3807 2.00000
161 -7.3456 2.00000
162 -7.3009 2.00000
163 -7.2561 2.00000
164 -7.1700 2.00000
165 -7.1484 2.00000
166 -7.1121 2.00000
167 -7.0948 2.00000
168 -7.0769 2.00000
169 -7.0716 2.00000
170 -7.0589 2.00000
171 -7.0044 2.00000
172 -6.9835 2.00000
173 -6.9695 2.00000
174 -6.9594 2.00000
175 -6.9187 2.00000
176 -6.8876 2.00000
177 -6.8662 2.00000
178 -6.8444 2.00000
179 -6.8084 2.00000
180 -6.7761 2.00000
181 -6.7660 2.00000
182 -6.7486 2.00000
183 -6.6995 2.00000
184 -6.6919 2.00000
185 -6.6428 2.00000
186 -6.6365 2.00000
187 -6.6121 2.00000
188 -6.5906 2.00000
189 -6.5386 2.00000
190 -6.5258 2.00000
191 -6.4727 2.00000
192 -6.4328 2.00000
193 -6.4127 2.00000
194 -6.3907 2.00000
195 -6.3504 2.00000
196 -6.3338 2.00000
197 -6.3289 2.00000
198 -6.3125 2.00000
199 -6.2906 2.00000
200 -6.2452 2.00000
201 -6.2262 2.00000
202 -6.1826 2.00000
203 -6.1461 2.00000
204 -6.1332 2.00000
205 -6.1014 2.00000
206 -6.0735 2.00000
207 -6.0627 2.00000
208 -6.0548 2.00000
209 -6.0054 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3858.47171 -58.16038 -2947.84917 -189.66621 2254.69086 1115.37983
Hartree 5949.73635 9562.54829 6524.62837 -323.51388 1151.52504 204.59217
E(xc) -2772.90514 -2775.06506 -2772.42228 1.06145 5.77852 4.88348
Local -10729.21981-18239.40444-12270.88766 541.69071 -3334.90943 -1240.13463
n-local -1260.26624 -1259.02697 -1258.62690 -8.17358 -0.11806 -5.08632
augment 137.01329 139.30758 140.79408 -0.41180 2.29563 0.21518
Kinetic 11610.84661 11711.77428 11662.66859 -19.71308 -80.38197 -75.78744
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4491206 -13.2091536 -16.8774107 1.2736075 -1.1194066 4.0622645
in kB -12.1531508 -8.7013814 -11.1178046 0.8389746 -0.7373965 2.6759711
external PRESSURE = -10.6574456 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.566E+01 -.260E+02 -.576E+02 -.733E+01 0.277E+02 0.627E+02 0.168E+01 -.165E+01 -.518E+01 -.211E-03 0.850E-04 0.442E-03
0.733E+02 0.113E+02 -.537E+00 -.790E+02 -.121E+02 0.171E+01 0.573E+01 0.776E+00 -.117E+01 -.681E-04 0.184E-04 0.207E-04
-.334E+02 -.266E+02 0.657E+02 0.349E+02 0.291E+02 -.709E+02 -.150E+01 -.242E+01 0.519E+01 0.141E-03 -.277E-03 0.677E-04
-.412E+02 -.180E+02 0.144E+02 0.470E+02 0.191E+02 -.154E+02 -.576E+01 -.110E+01 0.101E+01 -.353E-03 -.203E-03 0.534E-04
-.406E+02 0.213E+02 0.632E+02 0.429E+02 -.226E+02 -.684E+02 -.232E+01 0.135E+01 0.525E+01 -.349E-04 -.206E-03 -.200E-03
0.242E+02 -.179E+02 -.570E+02 -.266E+02 0.193E+02 0.622E+02 0.239E+01 -.138E+01 -.523E+01 -.820E-04 -.866E-05 0.140E-03
0.227E+02 0.496E+02 0.548E+02 -.227E+02 -.547E+02 -.578E+02 0.464E-01 0.504E+01 0.299E+01 0.187E-04 -.157E-03 0.470E-04
0.378E+02 0.218E+02 0.611E+02 -.414E+02 -.224E+02 -.658E+02 0.353E+01 0.635E+00 0.464E+01 -.134E-03 0.843E-04 -.158E-03
0.370E-01 -.453E+02 -.374E+02 -.151E+00 0.504E+02 0.403E+02 0.109E+00 -.507E+01 -.295E+01 -.174E-03 -.127E-05 -.148E-03
-.279E+02 -.337E+02 -.466E+02 0.313E+02 0.342E+02 0.514E+02 -.335E+01 -.486E+00 -.477E+01 -.232E-04 -.196E-03 0.154E-03
0.379E+02 -.156E+02 -.442E+02 -.400E+02 0.170E+02 0.495E+02 0.208E+01 -.141E+01 -.534E+01 0.393E-04 0.718E-04 -.109E-04
0.438E+02 -.287E+02 -.177E+02 -.486E+02 0.318E+02 0.182E+02 0.484E+01 -.309E+01 -.421E+00 -.318E-04 0.245E-04 -.158E-04
-.144E+02 0.263E+02 0.247E+02 0.166E+02 -.278E+02 -.298E+02 -.221E+01 0.155E+01 0.507E+01 0.105E-03 0.134E-04 -.181E-03
-.400E+02 0.360E+02 0.206E+02 0.450E+02 -.389E+02 -.211E+02 -.495E+01 0.291E+01 0.466E+00 0.634E-04 0.117E-03 0.436E-04
0.565E+02 0.239E+01 0.321E+02 -.621E+02 -.424E+01 -.365E+02 0.557E+01 0.185E+01 0.435E+01 -.242E-03 -.187E-03 0.169E-04
0.906E+01 -.174E+02 0.176E+02 -.120E+02 0.192E+02 -.224E+02 0.292E+01 -.178E+01 0.486E+01 -.125E-03 -.742E-04 0.982E-05
-----------------------------------------------------------------------------------------------
0.898E+01 0.594E+01 0.606E+02 0.254E-12 0.696E-12 -.746E-12 -.898E+01 -.594E+01 -.606E+02 -.213E-01 -.281E-01 0.985E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58298 5.94945 11.87908 0.000821 -0.001448 0.008808
0.28376 6.64167 12.47357 0.005170 -0.012630 0.013458
0.37897 7.91306 11.89028 0.000457 0.002690 0.000186
12.77112 8.03086 10.85808 0.006695 0.004674 0.002693
1.30861 8.85196 12.32194 0.009171 0.002779 0.008834
2.12216 8.43430 13.36862 -0.005276 -0.004006 -0.004876
2.04111 7.15271 0.46148 0.010739 0.005539 0.010017
1.12472 6.20564 0.02159 -0.008149 -0.008180 -0.001219
2.89459 7.11961 1.67639 -0.007950 -0.013758 0.005366
3.02335 9.26078 0.73591 0.001454 0.007954 -0.001709
3.65568 9.01278 3.10656 -0.004315 -0.004351 -0.006985
4.59187 10.03372 3.25339 0.001441 0.007540 0.007533
4.67288 10.74366 4.45237 0.009017 0.008139 -0.000672
3.81310 10.41034 5.49693 0.003854 0.010867 0.018988
2.87936 9.37573 5.35738 -0.007459 -0.001674 0.009706
2.80101 8.67791 4.16629 0.000394 0.000957 -0.005803
4.46296 12.20313 7.02256 -0.008840 -0.009672 -0.002501
5.85144 12.30097 7.04937 -0.002279 -0.002564 -0.007517
6.43796 0.02449 7.62224 0.007375 0.007585 0.004240
5.63164 1.03313 8.15042 -0.004527 0.000574 0.008865
4.23845 0.94165 8.08123 0.019432 0.001317 0.001458
3.65935 13.22466 7.51495 0.002860 0.008985 -0.001134
7.17648 2.04879 9.85908 -0.002596 -0.009047 -0.007553
7.29712 3.41859 10.42857 0.010868 0.000033 0.011166
6.34592 4.23600 9.81020 0.000952 -0.016725 -0.008343
5.66782 3.44237 8.76362 0.003744 0.002394 0.004537
6.13957 5.56540 10.16321 0.013598 0.021761 0.017889
7.00677 6.04526 11.13686 -0.020093 -0.008349 -0.014489
7.98062 5.23623 11.72794 0.000903 0.013502 0.012645
8.14963 3.89184 11.41969 -0.009148 -0.014520 -0.003133
8.83272 6.08775 12.58430 -0.002853 -0.002276 -0.006442
7.19930 7.43693 11.62426 0.012423 0.007324 0.003996
9.26941 8.53961 12.55957 0.004134 0.001571 0.002423
10.27180 8.48073 0.06290 -0.004966 -0.002339 0.000194
11.27041 9.44438 0.08381 -0.001180 -0.001466 0.009038
11.24935 10.49111 12.63698 -0.001039 -0.009841 0.001912
10.21806 10.59294 11.70387 -0.000843 0.008365 -0.002928
9.22955 9.61538 11.65843 -0.001055 0.004251 -0.004043
12.60849 11.92310 0.41935 0.000043 -0.002024 -0.005805
0.47654 12.05116 0.79882 -0.004891 -0.003735 -0.005845
0.79138 12.44295 2.10586 0.009348 0.002634 0.008490
13.22919 12.73920 2.99624 -0.001562 -0.001883 -0.001533
11.89636 12.71750 2.56279 0.001314 0.001537 0.001838
11.58097 12.29573 1.28799 0.005671 0.000752 0.001089
12.56549 12.25757 5.28694 -0.000741 -0.000370 -0.007363
12.61771 12.97105 6.56739 -0.008235 -0.004011 0.008079
0.20803 0.47938 6.50806 0.009659 0.002443 -0.014220
0.69560 0.53130 5.08491 0.004121 -0.001293 0.011327
0.63081 1.16194 7.64547 -0.012029 -0.005041 0.002358
13.32768 0.96091 8.79195 0.000263 0.006494 0.003113
12.15711 0.20797 8.76045 0.005171 0.004577 -0.002798
11.78875 12.83431 7.66902 -0.005161 -0.003014 -0.007339
11.45590 0.31843 10.05030 -0.007526 -0.002385 0.001136
0.05367 1.48588 10.20804 0.004776 -0.012457 -0.005562
11.92482 1.46419 12.21775 0.003277 0.002202 0.009838
10.57589 1.47233 12.61862 0.000671 -0.001908 -0.000109
10.21388 1.91302 0.41952 -0.000214 -0.001911 -0.005759
11.18669 2.38014 1.30440 -0.003488 0.000902 0.003399
12.53120 2.34764 0.92882 -0.002469 0.001708 0.001924
12.90130 1.88077 13.14209 0.000445 -0.003199 -0.006840
9.78974 3.36876 3.06131 0.012154 -0.005400 -0.008496
8.83990 4.00416 2.25466 -0.008604 0.000835 0.008889
7.76795 4.68035 2.84199 -0.011566 0.006071 -0.001574
7.63536 4.72486 4.22773 0.005348 -0.005321 -0.008221
8.58282 4.07515 5.03176 -0.006260 0.003726 -0.000160
9.64947 3.39594 4.45675 -0.009206 0.002700 -0.002651
5.39538 5.34270 5.38630 0.000129 -0.000170 -0.003606
5.12023 6.48000 6.33702 -0.010488 0.004002 0.005210
6.23019 7.33337 6.33255 -0.008928 -0.007359 -0.004979
7.17196 6.85074 5.30205 0.002615 0.004764 0.000053
6.38146 8.40556 7.20748 -0.006242 0.012405 0.009134
5.31419 8.60602 8.07047 0.011987 -0.009863 -0.012239
4.15934 7.82217 8.02641 -0.001060 0.009900 0.010314
4.02889 6.72752 7.17006 0.010585 -0.010771 -0.015629
3.16237 8.43633 8.94733 -0.006154 -0.007561 -0.004116
5.11941 9.69822 9.05177 -0.004020 0.006145 0.006595
3.05889 10.72006 10.02653 -0.000586 -0.000626 0.002261
1.69714 10.87608 9.74772 -0.006035 -0.002053 -0.004804
1.02877 12.04452 10.09991 -0.005720 0.001188 -0.001775
1.73379 13.11978 10.64678 0.001162 -0.000322 0.003105
3.06127 12.92162 11.03982 0.005915 0.007274 0.006621
3.71731 11.72422 10.75638 -0.000535 0.002048 0.001094
1.50206 3.63554 10.04920 0.004442 -0.000262 -0.006435
0.10285 3.05964 10.21297 -0.013374 -0.001771 0.017086
12.57379 3.57914 9.22743 0.007608 0.002669 -0.001877
12.96869 4.27590 8.13711 0.001473 0.002676 -0.005783
0.90588 4.49722 7.85041 -0.008526 -0.000546 -0.010672
1.86523 4.16319 8.74329 -0.006294 -0.005886 -0.010699
11.07530 5.82773 7.92308 0.000808 0.006719 -0.001366
10.86582 6.95054 7.00632 0.002792 -0.009391 0.003106
11.50819 6.66421 5.79289 0.009302 -0.002999 -0.008586
12.29609 5.41983 5.98074 -0.004456 0.001187 0.005064
11.38330 7.49121 4.67906 0.000616 -0.006408 0.000681
10.62735 8.63830 4.89773 0.001195 0.003339 -0.008851
10.10749 8.97001 6.15076 -0.000532 -0.005914 0.011144
10.18521 8.13311 7.25099 -0.007477 0.012009 -0.003295
9.33299 10.21883 6.03073 0.000873 0.004519 -0.005667
10.09656 9.62611 3.92244 -0.003970 0.002333 -0.002068
8.61130 11.65147 4.15068 -0.000092 0.000845 0.000445
7.81486 11.53583 3.00790 -0.005522 -0.003249 -0.010845
7.01909 12.60486 2.59638 0.007699 0.009224 0.005675
7.02335 0.38979 3.34129 0.001997 -0.001260 -0.000541
7.86192 0.51709 4.45433 -0.002173 -0.001839 -0.008336
8.65764 12.86183 4.85370 -0.003035 -0.004686 -0.003656
5.57522 1.74228 1.94035 0.003791 0.001147 0.003592
4.38623 2.46954 2.04331 -0.001312 -0.003611 0.010731
3.74006 2.86960 0.87663 0.001580 -0.000850 0.008266
4.26073 2.53975 13.09293 0.004318 -0.000105 -0.006439
5.44777 1.81234 13.01422 -0.002877 -0.002443 0.003350
6.12494 1.42106 0.69739 0.011824 -0.012244 0.002467
12.04824 6.84237 10.96066 -0.001489 -0.004930 0.000382
3.40079 8.43563 1.83145 0.001305 0.004977 0.012915
6.19665 2.14180 8.83576 -0.000910 -0.002896 -0.000038
8.39999 7.42539 12.37900 0.004711 0.004765 -0.003027
13.40534 12.94969 4.39548 0.003647 0.003361 -0.008203
12.28377 1.04905 10.90200 0.005612 0.006435 -0.011216
6.70537 5.60029 4.87833 0.001869 -0.014757 -0.007508
3.76435 9.59961 9.49083 -0.007368 -0.003248 0.002032
12.04340 4.99267 7.32914 0.007701 0.000852 -0.008954
9.30751 10.53482 4.66925 0.002883 0.000717 0.000846
3.77545 11.03352 6.71979 0.001582 -0.007151 -0.011788
12.15109 4.83089 12.12730 -0.002447 -0.002461 0.002214
12.53696 8.93237 10.06542 -0.003050 -0.001218 -0.000387
3.09172 6.19003 2.44391 -0.005213 -0.000371 0.004984
3.33829 10.43159 0.59278 -0.002785 -0.006099 0.003103
12.28282 11.43060 12.63220 0.021158 0.015987 -0.002765
7.74219 1.02860 10.21169 -0.001919 0.006128 0.006285
4.81871 3.82034 7.96765 -0.003063 0.004330 0.001087
9.74941 5.72516 13.30379 0.010309 -0.000287 0.005023
6.48902 8.40875 11.41500 -0.004140 0.001875 -0.010013
10.93997 2.75676 2.61651 0.000304 -0.001206 0.002227
11.95176 11.22724 5.04337 -0.002237 -0.000942 -0.001142
1.53114 1.26286 4.58632 0.002705 0.001891 -0.000263
10.33850 13.27153 10.29015 -0.004342 -0.000682 0.005799
2.26866 3.71969 11.01512 0.003679 -0.001366 0.001146
1.23487 1.00440 10.85115 -0.003760 0.024276 0.006064
4.69759 4.39329 5.09656 -0.001623 -0.001103 0.000599
8.16740 7.41194 4.86535 0.009901 0.004202 -0.005980
2.02623 8.03097 9.16452 -0.003910 0.001624 -0.001566
5.93072 10.53961 9.39112 -0.003227 0.001445 -0.004706
6.19745 1.46176 3.14413 -0.006082 0.012012 0.001955
10.52577 5.62528 9.00446 -0.009052 -0.006664 0.006432
13.04521 4.85427 5.20385 -0.003416 0.006167 -0.004823
8.78006 10.83571 6.93821 -0.005783 0.001301 0.004306
10.23952 9.65107 2.71487 0.002368 -0.006198 0.008223
1.35426 9.85866 11.91292 -0.000478 -0.003485 -0.001518
1.02412 5.22195 0.48093 -0.002682 0.001829 0.000305
5.23347 10.30221 2.41734 0.005440 0.002676 -0.008635
5.38413 11.56153 4.55306 -0.000461 -0.006007 -0.004009
2.19614 9.15888 6.17956 0.010387 0.008741 -0.006904
2.05786 7.89055 4.04465 -0.009961 -0.002325 0.005181
6.49091 11.49422 6.69929 0.006386 -0.001923 -0.002463
7.52198 0.08032 7.70609 0.002773 -0.007287 0.005733
3.62005 1.72733 8.50801 -0.012536 0.001136 0.013940
2.58206 13.08265 7.51311 -0.003964 -0.001161 -0.001901
5.38215 6.18547 9.68675 0.003745 0.004359 -0.003881
8.92140 3.28045 11.88712 0.003757 0.001449 0.003890
10.28506 7.67874 0.79246 -0.000779 -0.000747 0.005408
12.04318 9.40249 0.84999 -0.003461 -0.005183 -0.003445
10.18020 11.43588 11.01687 0.007693 -0.003284 -0.003924
8.42966 9.70136 10.92366 0.008306 0.005299 -0.001959
1.27594 11.79383 0.10410 -0.000457 0.000690 0.000046
1.83253 12.47584 2.42836 0.002099 -0.004829 -0.002666
11.09709 13.00839 3.24359 -0.002423 0.000379 0.004751
10.54244 12.22831 0.96755 0.003026 0.001267 0.000756
1.50016 1.81608 7.61820 0.011937 0.005900 0.000095
10.91949 12.17455 7.69634 0.004687 0.001265 -0.000172
9.80810 1.09938 11.94335 0.001429 -0.003821 -0.003769
9.16743 1.86794 0.71951 -0.000646 0.000612 -0.004614
13.29079 2.66248 1.64607 0.001755 0.003163 0.000311
0.48801 1.84095 12.88580 0.003886 0.001160 0.001863
8.97299 4.03921 1.17720 0.000388 -0.000345 -0.005570
7.04848 5.20983 2.21537 0.001528 -0.004823 -0.000178
8.48939 4.12648 6.11906 -0.000079 0.000029 -0.001796
10.40056 2.89709 5.07095 0.002825 0.002632 0.002772
7.25662 9.05523 7.22011 -0.007309 -0.004365 -0.003697
3.13237 6.11234 7.14892 -0.002879 -0.003938 -0.001430
1.12352 10.07619 9.28714 -0.003660 -0.000738 -0.006372
13.43084 12.07190 9.93566 0.001284 -0.003098 -0.000952
3.58833 0.31928 11.55926 -0.003779 -0.006578 -0.004071
4.75546 11.59912 11.05156 -0.001796 0.008071 0.006806
13.24695 3.35842 11.22481 0.007888 -0.004182 -0.014384
11.51783 3.41682 9.43753 -0.001548 -0.006626 0.005325
1.17451 4.96351 6.90194 -0.001738 -0.004691 0.003258
2.91725 4.37634 8.55922 0.007644 -0.001026 -0.007740
11.81575 7.24303 3.70903 -0.005759 -0.001222 0.005390
9.73726 8.37824 8.21419 -0.001983 -0.001637 0.003628
7.79448 10.59634 2.45644 -0.005450 -0.003248 -0.002472
6.36389 12.48885 1.73469 -0.003750 -0.002034 -0.004452
7.84744 1.45318 5.00769 -0.004793 0.012071 0.001926
9.28978 12.95508 5.73425 -0.000589 0.011279 0.007504
4.00058 2.72533 3.03125 0.005835 -0.000991 0.002009
2.82050 3.45143 0.95187 -0.007038 0.006916 0.006375
5.86407 1.52897 12.04779 0.001085 -0.005788 -0.008493
7.06362 0.87388 0.62105 -0.002469 -0.001741 0.000036
11.26776 6.58950 10.34670 -0.011198 -0.004154 -0.009495
3.73786 2.85525 12.19229 -0.002582 -0.001188 0.004876
-----------------------------------------------------------------------------------
total drift: -0.022470 -0.027487 0.020771
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4253982000 eV
energy without entropy= -1428.4729622527 energy(sigma->0) = -1428.44125288
d Force = 0.3324110E-03[ 0.220E-03, 0.445E-03] d Energy = 0.3425171E-03-0.101E-04
d Force = 0.5635198E+00[ 0.564E+00, 0.563E+00] d Ewald = 0.5635194E+00 0.483E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000343 1 .order -0.000332 -0.000445 -0.000220
(g-gl).g = 0.189E-02 g.g = 0.170E-02 gl.gl = 0.176E-02
g(Force) = 0.170E-02 g(Stress)= 0.000E+00 ortho = 0.139E-03
gamma = 1.07521
trial = 0.24124
opt step = 0.47587 (harmonic = 0.47587) maximal distance =0.00218560
next E = -1428.425495 (d E = -0.00044)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1515944E-04 (-0.1162856E-01)
number of electron 692.0000010 magnetization
augmentation part 29.5176912 magnetization
free energy = -0.142842541363E+04 energy without entropy= -0.142847301735E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1904283E-03 (-0.2421983E-03)
number of electron 692.0000010 magnetization
augmentation part 29.5181499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9452
0.9452
free energy = -0.142842560406E+04 energy without entropy= -0.142847326514E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) : 0.1417290E-04 (-0.5827856E-05)
number of electron 692.0000010 magnetization
augmentation part 29.5180414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
0.9534 2.0199
free energy = -0.142842558989E+04 energy without entropy= -0.142847324813E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.7667331E-06 (-0.3700629E-05)
number of electron 692.0000010 magnetization
augmentation part 29.5180414 magnetization
free energy = -0.142842559065E+04 energy without entropy= -0.142847325947E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1052 2 -55.1914 3 -55.2096 4 -57.1272 5 -55.0491
6 -55.2578 7 -55.2728 8 -55.1584 9 -57.1952 10 -57.2200
11 -55.3167 12 -54.3959 13 -54.2792 14 -55.8304 15 -54.3361
16 -54.4489 17 -55.6415 18 -54.2226 19 -54.3175 20 -55.3584
21 -54.3734 22 -54.2092 23 -57.3764 24 -55.4889 25 -55.4851
26 -57.4228 27 -55.3898 28 -55.4974 29 -55.4605 30 -55.3079
31 -57.3530 32 -57.4049 33 -55.2718 34 -54.0746 35 -54.0280
36 -55.3910 37 -53.8426 38 -54.1047 39 -55.5345 40 -54.1028
41 -54.2693 42 -55.2168 43 -54.2282 44 -54.0853 45 -57.2683
46 -55.2926 47 -55.3725 48 -57.2581 49 -55.2385 50 -55.4469
51 -55.2124 52 -55.1604 53 -56.9037 54 -57.4628 55 -55.3332
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3858.97201 -59.85620 -2946.20189 -189.08137 2254.76956 1115.37434
Hartree 5949.25777 9561.47125 6525.59888 -323.32247 1151.59997 204.61566
E(xc) -2772.90519 -2775.06720 -2772.41766 1.06324 5.77840 4.88351
Local -10728.21859-18236.70866-12273.44602 540.97902 -3335.04779 -1240.15949
n-local -1260.27113 -1259.02694 -1258.64210 -8.17643 -0.11703 -5.08407
augment 137.01269 139.30839 140.79462 -0.41379 2.29560 0.21389
Kinetic 11610.86167 11711.80335 11662.60918 -19.75241 -80.37554 -75.77066
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4172473 -13.2584698 -16.8874704 1.2957897 -1.0968297 4.0731763
in kB -12.1321546 -8.7338679 -11.1244313 0.8535869 -0.7225242 2.6831591
external PRESSURE = -10.6634846 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.901E+01 0.594E+01 0.607E+02 0.249E-12 -.109E-11 0.128E-12 -.901E+01 -.594E+01 -.606E+02 -.217E-01 -.272E-01 0.102E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58268 5.94899 11.87944 0.000982 0.008127 0.004771
0.28338 6.64125 12.47386 0.006394 -0.006907 0.010942
0.37876 7.91270 11.89038 0.002398 -0.000392 0.002909
12.77095 8.03060 10.85806 0.008855 -0.000663 0.009069
1.30863 8.85144 12.32201 0.004881 0.004027 0.003998
2.12210 8.43394 13.36870 -0.007589 -0.011919 -0.004663
2.04087 7.15229 0.46177 0.006569 0.008522 0.005035
1.12431 6.20534 0.02186 -0.005111 -0.009786 0.002957
2.89420 7.11917 1.67659 -0.000682 -0.013975 0.014663
3.02326 9.26033 0.73564 0.009428 0.010803 0.009512
3.65548 9.01255 3.10655 -0.003342 0.001797 0.002857
4.59178 10.03356 3.25362 0.000399 0.003212 0.000008
4.67288 10.74376 4.45244 0.004322 0.001572 -0.001986
3.81299 10.41062 5.49693 0.005214 0.012023 0.018714
2.87918 9.37622 5.35740 -0.005713 -0.004158 0.005613
2.80077 8.67811 4.16656 0.001232 -0.002010 -0.014999
4.46306 12.20340 7.02264 -0.011495 -0.012038 -0.000571
5.85159 12.30131 7.04962 -0.006155 -0.012985 -0.011998
6.43809 0.02453 7.62275 -0.002276 0.011569 0.004259
5.63163 1.03307 8.15099 0.001175 0.003950 0.010626
4.23853 0.94181 8.08187 0.025157 -0.005020 -0.002394
3.65958 13.22490 7.51538 0.002125 0.004182 -0.004027
7.17631 2.04886 9.85984 -0.005745 -0.004864 -0.009290
7.29703 3.41879 10.42912 0.008788 -0.003809 0.007598
6.34612 4.23624 9.81035 -0.000408 -0.016467 -0.008868
5.66810 3.44240 8.76370 -0.001288 0.008220 -0.000047
6.13988 5.56583 10.16306 0.014041 0.014453 0.016620
7.00695 6.04564 11.13681 -0.016784 -0.006602 -0.012069
7.98055 5.23652 11.72826 0.003119 0.013588 0.013878
8.14935 3.89189 11.42034 -0.008521 -0.004039 0.000399
8.83283 6.08827 12.58466 -0.007414 -0.010493 -0.011117
7.19963 7.43741 11.62410 0.012614 0.003164 0.003347
9.26972 8.53984 12.55947 0.004523 0.004639 0.002029
10.27177 8.48112 0.06300 0.002000 0.002308 -0.001432
11.27049 9.44480 0.08375 -0.000140 -0.008815 0.017933
11.24998 10.49142 12.63697 -0.006689 -0.013026 -0.002438
10.21893 10.59301 11.70367 -0.009179 0.007761 -0.007038
9.23017 9.61546 11.65827 0.002962 0.012854 -0.009393
12.60923 11.92315 0.41926 -0.000812 -0.002148 -0.008427
0.47724 12.05119 0.79868 -0.001042 -0.004541 -0.005948
0.79199 12.44293 2.10581 0.015993 0.003457 0.007911
13.22984 12.73930 2.99612 -0.001055 -0.003162 0.000975
11.89707 12.71759 2.56268 0.000140 0.001996 0.000568
11.58173 12.29594 1.28786 0.005840 -0.000929 -0.000087
12.56579 12.25767 5.28669 -0.000888 0.003722 -0.000379
12.61791 12.97122 6.56727 -0.007194 -0.004032 0.006364
0.20846 0.47930 6.50807 0.007684 0.000557 -0.015413
0.69620 0.53103 5.08495 0.013483 0.007923 0.008466
0.63122 1.16175 7.64558 -0.011907 -0.004202 -0.002708
13.32782 0.96106 8.79177 -0.001349 0.002301 0.011778
12.15718 0.20817 8.76035 0.006668 0.006359 -0.004980
11.78880 12.83465 7.66886 -0.008229 -0.006000 -0.009087
11.45606 0.31864 10.05028 -0.007434 -0.003412 -0.005106
0.05382 1.48570 10.20810 0.005905 -0.005033 -0.012211
11.92499 1.46410 12.21774 0.003065 0.004237 0.011678
10.57604 1.47224 12.61865 0.002447 -0.002199 -0.000195
10.21403 1.91286 0.41962 0.002418 -0.003109 -0.008922
11.18673 2.38003 1.30457 -0.001875 0.000906 0.001377
12.53124 2.34763 0.92895 -0.004009 0.000629 -0.001484
12.90139 1.88079 13.14212 0.001315 -0.002924 -0.004952
9.78963 3.36876 3.06117 0.011584 -0.005629 -0.002467
8.83973 4.00402 2.25459 -0.009064 0.000311 0.009354
7.76769 4.68022 2.84171 -0.011424 0.006955 0.000029
7.63516 4.72494 4.22743 0.002992 -0.007206 -0.008487
8.58264 4.07533 5.03153 -0.006468 0.005709 0.001982
9.64938 3.39613 4.45666 -0.011225 0.004339 -0.003417
5.39510 5.34269 5.38575 0.002162 0.013269 0.005169
5.11985 6.48002 6.33661 -0.011841 0.002134 0.005249
6.22985 7.33330 6.33206 -0.009868 -0.002083 0.000216
7.17171 6.85074 5.30154 -0.005342 0.003762 0.002524
6.38110 8.40547 7.20720 -0.006060 0.010999 0.007447
5.31384 8.60585 8.07032 0.014330 -0.008806 -0.013407
4.15901 7.82201 8.02630 -0.000993 0.005932 0.007939
4.02853 6.72734 7.16986 0.013070 -0.007935 -0.016513
3.16204 8.43596 8.94739 -0.001363 -0.008593 -0.007590
5.11901 9.69800 9.05173 0.001598 0.005505 0.004553
3.05877 10.71949 10.02646 -0.010229 0.005911 0.004801
1.69696 10.87579 9.74767 -0.003521 0.001706 -0.002749
1.02891 12.04448 10.09993 -0.011658 -0.002284 -0.004598
1.73371 13.11978 10.64694 0.010115 -0.008425 0.003098
3.06116 12.92111 11.04013 0.004845 0.006173 0.004663
3.71703 11.72349 10.75648 0.000313 0.010730 0.005951
1.50212 3.63554 10.04866 0.011128 -0.002332 0.002519
0.10300 3.05964 10.21267 -0.017206 0.000300 0.023876
12.57373 3.57925 9.22725 0.011893 -0.001504 0.002340
12.96862 4.27576 8.13684 -0.000689 0.006481 -0.009164
0.90577 4.49685 7.84989 -0.005686 0.000874 -0.013767
1.86521 4.16271 8.74266 -0.003049 -0.003035 -0.014014
11.07508 5.82768 7.92317 0.006740 0.010845 -0.014581
10.86550 6.95044 7.00620 -0.001352 -0.005204 0.006473
11.50762 6.66417 5.79272 0.014182 -0.006211 -0.012166
12.29566 5.41967 5.98059 -0.003618 0.004079 -0.000083
11.38283 7.49124 4.67882 -0.001986 -0.007066 0.004172
10.62691 8.63842 4.89752 0.004390 -0.001352 -0.004725
10.10717 8.97000 6.15059 -0.003209 -0.004284 0.018782
10.18488 8.13310 7.25093 -0.005387 0.010072 -0.008305
9.33268 10.21912 6.03087 0.015217 -0.013539 -0.018025
10.09627 9.62639 3.92256 -0.001039 0.000549 -0.010982
8.61126 11.65155 4.15088 -0.004085 0.001730 -0.007386
7.81479 11.53591 3.00804 -0.005276 0.003748 -0.005701
7.01911 12.60502 2.59669 0.001832 0.011352 -0.000641
7.02318 0.39019 3.34127 0.009503 -0.006262 0.006559
7.86171 0.51738 4.45436 0.001383 -0.002540 -0.005239
8.65746 12.86193 4.85364 -0.002818 0.003306 0.002519
5.57532 1.74241 1.94029 0.002458 0.004504 0.008861
4.38649 2.46986 2.04338 -0.007794 0.000515 0.011633
3.74002 2.86978 0.87676 0.000032 0.000740 0.010587
4.26048 2.53966 13.09304 -0.000118 0.001473 -0.006366
5.44738 1.81223 13.01433 0.003117 -0.005431 0.001334
6.12487 1.42104 0.69742 0.008188 -0.010927 -0.001670
12.04800 6.84216 10.96102 -0.003831 -0.007858 -0.001170
3.40048 8.43528 1.83163 -0.001028 0.004048 0.006706
6.19666 2.14181 8.83627 -0.000250 -0.002200 0.000786
8.40036 7.42580 12.37889 0.001312 0.002535 -0.003101
13.40591 12.94963 4.39543 0.004650 0.004091 -0.010299
12.28400 1.04911 10.90192 0.002945 0.005324 -0.006630
6.70488 5.60023 4.87789 0.013573 -0.010977 -0.010714
3.76402 9.59926 9.49085 -0.005211 -0.007915 0.000594
12.04327 4.99275 7.32900 0.008504 -0.002639 -0.005355
9.30739 10.53495 4.66929 -0.000695 0.006129 0.006654
3.77533 11.03361 6.71982 0.007363 0.003556 -0.007613
12.15074 4.83051 12.12755 -0.004447 -0.006565 0.002847
12.53690 8.93199 10.06529 -0.003687 -0.000055 -0.002060
3.09169 6.18963 2.44424 -0.008433 0.004266 -0.000650
3.33881 10.43100 0.59249 -0.004730 -0.008436 0.001137
12.28348 11.43057 12.63205 0.025167 0.020229 0.001053
7.74170 1.02869 10.21276 0.000261 0.002288 0.007578
4.81922 3.82050 7.96731 0.004393 0.000292 0.008437
9.74934 5.72544 13.30428 0.010140 0.001967 0.004972
6.48938 8.40920 11.41479 -0.004080 0.003286 -0.009629
10.93987 2.75668 2.61662 0.001385 -0.001581 0.000648
11.95190 11.22751 5.04315 -0.004182 -0.004670 -0.002965
1.53210 1.26257 4.58647 -0.006727 -0.006335 0.004485
10.33859 13.27183 10.28987 -0.006042 -0.000560 0.008316
2.26895 3.71983 11.01459 -0.002274 -0.001787 -0.006521
1.23501 1.00435 10.85112 -0.004629 0.026504 0.007316
4.69726 4.39352 5.09621 -0.010849 -0.015507 -0.004531
8.16712 7.41200 4.86495 0.010527 0.002938 -0.007386
2.02604 8.03034 9.16453 -0.007086 0.002238 0.000381
5.93039 10.53937 9.39105 -0.006140 0.000249 -0.005024
6.19762 1.46224 3.14417 -0.008348 0.011735 -0.002643
10.52577 5.62537 9.00450 -0.013002 -0.009139 0.014424
13.04468 4.85410 5.20351 -0.006532 0.007976 -0.001075
8.78014 10.83578 6.93835 -0.014553 0.011455 0.015390
10.23940 9.65158 2.71495 0.001865 -0.006333 0.010641
1.35431 9.85802 11.91266 0.000198 -0.003379 -0.000759
1.02368 5.22171 0.48147 -0.002914 0.003404 -0.000997
5.23352 10.30172 2.41751 0.004863 0.003075 -0.007188
5.38420 11.56131 4.55296 0.003709 -0.000990 -0.003205
2.19609 9.15945 6.17942 0.005634 0.007677 -0.000750
2.05761 7.89070 4.04494 -0.009784 -0.001236 0.006465
6.49091 11.49442 6.69936 0.005864 0.000470 -0.001533
7.52182 0.08033 7.70648 0.012458 -0.006252 0.007110
3.62033 1.72731 8.50858 -0.017689 0.007293 0.017684
2.58240 13.08285 7.51350 -0.007689 -0.001571 -0.001819
5.38252 6.18557 9.68623 0.003014 0.006831 -0.004091
8.92097 3.28073 11.88820 0.004326 -0.000743 0.003731
10.28499 7.67912 0.79246 -0.000359 -0.001490 0.007629
12.04300 9.40289 0.85021 -0.003347 -0.005324 -0.003733
10.18110 11.43590 11.01645 0.007815 -0.005776 -0.002437
8.43065 9.70155 10.92301 0.009094 0.004304 0.000235
1.27681 11.79382 0.10401 -0.003464 0.001462 0.002154
1.83330 12.47594 2.42830 -0.003109 -0.005412 -0.003897
11.09781 13.00860 3.24340 -0.003529 0.000493 0.005579
10.54326 12.22856 0.96733 0.001786 0.001267 0.000742
1.50064 1.81570 7.61832 0.013535 0.006847 0.000631
10.91936 12.17493 7.69594 0.007578 0.003485 0.000494
9.80836 1.09929 11.94329 0.000329 -0.003825 -0.003257
9.16770 1.86759 0.71953 -0.004875 0.000704 -0.003273
13.29085 2.66244 1.64605 0.003635 0.004164 0.002548
0.48815 1.84104 12.88589 0.002555 0.001326 0.002199
8.97278 4.03894 1.17729 0.001031 -0.000251 -0.011424
7.04821 5.20967 2.21506 0.002136 -0.005641 -0.000248
8.48919 4.12697 6.11887 0.000247 -0.000720 -0.003607
10.40039 2.89749 5.07106 0.003884 0.001873 0.002660
7.25643 9.05502 7.21969 -0.009713 -0.004983 -0.002648
3.13192 6.11226 7.14879 -0.001712 -0.004152 -0.001839
1.12323 10.07599 9.28711 -0.004662 -0.000589 -0.006772
13.43095 12.07198 9.93546 0.002587 -0.003174 -0.000778
3.58834 0.31864 11.55973 -0.003468 -0.008032 -0.004437
4.75510 11.59842 11.05199 -0.002192 0.007363 0.006070
13.24708 3.35853 11.22469 0.010106 -0.005588 -0.019640
11.51788 3.41710 9.43770 -0.003703 -0.006777 0.005170
1.17441 4.96296 6.90121 -0.003015 -0.006180 0.006146
2.91733 4.37567 8.55834 0.004597 -0.001738 -0.007095
11.81507 7.24303 3.70873 -0.004802 -0.001739 0.005028
9.73694 8.37811 8.21415 -0.001973 -0.000770 0.003734
7.79428 10.59656 2.45668 -0.005563 -0.007906 -0.005607
6.36382 12.48913 1.73499 -0.002661 -0.003158 -0.003652
7.84733 1.45361 5.00782 -0.004461 0.006734 -0.000535
9.28951 12.95535 5.73433 -0.001573 0.010757 0.005501
4.00086 2.72605 3.03136 0.008474 -0.002828 -0.001304
2.82041 3.45180 0.95203 -0.002969 0.004295 0.006582
5.86358 1.52877 12.04783 0.000461 -0.005764 -0.007239
7.06341 0.87383 0.62095 0.000397 -0.003286 -0.000349
11.26765 6.58923 10.34695 -0.011447 -0.004102 -0.009394
3.73735 2.85500 12.19245 -0.001490 -0.001548 0.005204
-----------------------------------------------------------------------------------
total drift: -0.023676 -0.022828 0.016948
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4255906542 eV
energy without entropy= -1428.4732594703 energy(sigma->0) = -1428.44148026
d Force = 0.1448323E-03[ 0.761E-04, 0.214E-03] d Energy = 0.1924543E-03-0.476E-04
d Force = 0.5488561E+00[ 0.549E+00, 0.548E+00] d Ewald = 0.5488557E+00 0.393E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.7223324E-03 (-0.4640470E-01)
number of electron 692.0000010 magnetization
augmentation part 29.5175724 magnetization
free energy = -0.142842486756E+04 energy without entropy= -0.142847261323E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.7557202E-03 (-0.9638831E-03)
number of electron 692.0000010 magnetization
augmentation part 29.5184665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9451
0.9451
free energy = -0.142842562328E+04 energy without entropy= -0.142847347919E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) : 0.5710332E-04 (-0.2358161E-04)
number of electron 692.0000010 magnetization
augmentation part 29.5182412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
0.9587 2.0084
free energy = -0.142842556617E+04 energy without entropy= -0.142847341835E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 4) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1394394E-05 (-0.1407447E-04)
number of electron 692.0000010 magnetization
augmentation part 29.5178911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4000
2.2916 0.9543 0.9543
free energy = -0.142842556757E+04 energy without entropy= -0.142847343873E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 5) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) : 0.4509566E-06 (-0.2191394E-05)
number of electron 692.0000010 magnetization
augmentation part 29.5178911 magnetization
free energy = -0.142842556712E+04 energy without entropy= -0.142847347400E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1064 2 -55.1921 3 -55.2103 4 -57.1279 5 -55.0494
6 -55.2591 7 -55.2740 8 -55.1592 9 -57.1944 10 -57.2196
11 -55.3143 12 -54.3939 13 -54.2770 14 -55.8281 15 -54.3328
16 -54.4467 17 -55.6406 18 -54.2227 19 -54.3169 20 -55.3581
21 -54.3727 22 -54.2087 23 -57.3768 24 -55.4888 25 -55.4849
26 -57.4223 27 -55.3896 28 -55.4973 29 -55.4603 30 -55.3078
31 -57.3536 32 -57.4058 33 -55.2720 34 -54.0743 35 -54.0275
36 -55.3912 37 -53.8427 38 -54.1048 39 -55.5359 40 -54.1043
41 -54.2706 42 -55.2181 43 -54.2290 44 -54.0862 45 -57.2693
46 -55.2924 47 -55.3726 48 -57.2579 49 -55.2381 50 -55.4467
51 -55.2123 52 -55.1607 53 -56.9048 54 -57.4641 55 -55.3345
56 -54.1624 57 -54.2513 58 -55.6572 59 -54.1373 60 -54.2328
61 -55.9368 62 -54.3377 63 -54.5163 64 -55.3603 65 -54.6272
66 -54.4706 67 -57.1747 68 -55.3468 69 -55.3485 70 -57.2394
71 -55.1941 72 -55.2948 73 -55.3379 74 -55.2708 75 -57.2823
76 -57.1309 77 -55.2632 78 -54.1301 79 -54.1838 80 -55.7119
81 -54.0946 82 -54.1453 83 -56.4182 84 -54.9920 85 -54.9790
86 -56.0024 87 -55.1506 88 -54.5910 89 -57.8303 90 -55.5566
91 -55.5671 92 -57.6812 93 -55.3748 94 -55.3997 95 -55.3789
96 -55.3589 97 -57.3072 98 -57.2499 99 -55.3971 100 -54.4943
101 -54.3811 102 -55.8141 103 -54.2641 104 -54.4737 105 -55.4133
106 -53.7398 107 -53.8040 108 -53.6032 109 -53.9316 110 -54.0012
111 -70.2298 112 -70.5681 113 -70.8595 114 -70.8211 115 -70.6512
116 -70.5359 117 -70.5523 118 -70.6556 119 -71.1480 120 -70.7570
121 -77.2238 122 -75.8035 123 -75.7738 124 -75.8968 125 -75.9580
126 -76.8266 127 -76.0531 128 -76.1409 129 -76.0991 130 -76.1124
131 -77.2616 132 -76.0492 133 -75.8912 134 -75.4881 135 -75.7246
136 -77.1702 137 -75.8083 138 -75.9798 139 -75.9733 140 -75.8398
141 -77.0811 142 -76.6611 143 -76.4045 144 -76.0297 145 -75.9390
146 -37.9103 147 -38.0662 148 -37.5789 149 -37.5954 150 -37.7185
151 -37.7265 152 -37.4498 153 -37.4755 154 -37.7297 155 -37.6188
156 -38.3703 157 -38.1736 158 -37.2382 159 -37.3665 160 -36.9220
161 -37.2426 162 -37.2908 163 -37.3769 164 -37.5395 165 -37.3995
166 -38.2519 167 -38.0736 168 -37.2004 169 -37.6818 170 -37.3751
171 -37.3987 172 -37.5816 173 -37.6792 174 -37.9927 175 -37.8303
176 -38.1369 177 -38.2263 178 -37.2349 179 -37.6369 180 -37.3280
181 -37.1579 182 -37.8275 183 -38.0698 184 -38.1460 185 -37.7145
186 -38.2898 187 -38.3278 188 -37.6634 189 -37.6947 190 -37.5506
191 -37.7697 192 -36.8233 193 -36.9982 194 -37.2909 195 -37.5335
196 -39.8125 197 -36.7693
E-fermi : -0.3419 XC(G=0): -7.3936 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9547 2.00000
2 -22.6627 2.00000
3 -22.6180 2.00000
4 -22.5853 2.00000
5 -22.5786 2.00000
6 -22.5333 2.00000
7 -22.5119 2.00000
8 -22.4965 2.00000
9 -22.4245 2.00000
10 -22.4003 2.00000
11 -22.3607 2.00000
12 -22.3493 2.00000
13 -22.3128 2.00000
14 -22.2520 2.00000
15 -22.1859 2.00000
16 -22.0540 2.00000
17 -22.0428 2.00000
18 -21.9378 2.00000
19 -21.8789 2.00000
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22 -21.8220 2.00000
23 -21.7598 2.00000
24 -21.7011 2.00000
25 -21.4574 2.00000
26 -20.2427 2.00000
27 -19.9065 2.00000
28 -19.8469 2.00000
29 -19.8399 2.00000
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35 -19.3426 2.00000
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63 -14.7061 2.00000
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93 -11.9229 2.00000
94 -11.6979 2.00000
95 -11.6708 2.00000
96 -11.5743 2.00000
97 -11.4203 2.00000
98 -11.4047 2.00000
99 -11.2749 2.00000
100 -11.1652 2.00000
101 -11.1289 2.00000
102 -11.0263 2.00000
103 -10.9977 2.00000
104 -10.9553 2.00000
105 -10.9326 2.00000
106 -10.8549 2.00000
107 -10.7919 2.00000
108 -10.6454 2.00000
109 -10.6105 2.00000
110 -10.5251 2.00000
111 -10.5012 2.00000
112 -10.4825 2.00000
113 -10.3745 2.00000
114 -10.3329 2.00000
115 -10.2895 2.00000
116 -10.2300 2.00000
117 -10.2203 2.00000
118 -10.1587 2.00000
119 -10.1349 2.00000
120 -10.0570 2.00000
121 -10.0073 2.00000
122 -9.9604 2.00000
123 -9.8737 2.00000
124 -9.7519 2.00000
125 -9.6650 2.00000
126 -9.5262 2.00000
127 -9.4228 2.00000
128 -9.3729 2.00000
129 -9.2808 2.00000
130 -9.1704 2.00000
131 -9.1308 2.00000
132 -9.0699 2.00000
133 -9.0552 2.00000
134 -8.9972 2.00000
135 -8.9032 2.00000
136 -8.8124 2.00000
137 -8.7721 2.00000
138 -8.7552 2.00000
139 -8.7404 2.00000
140 -8.6614 2.00000
141 -8.6519 2.00000
142 -8.4231 2.00000
143 -8.3577 2.00000
144 -8.3058 2.00000
145 -8.2389 2.00000
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148 -8.0331 2.00000
149 -7.9732 2.00000
150 -7.8632 2.00000
151 -7.8189 2.00000
152 -7.8015 2.00000
153 -7.7531 2.00000
154 -7.7405 2.00000
155 -7.6714 2.00000
156 -7.6248 2.00000
157 -7.5833 2.00000
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159 -7.4852 2.00000
160 -7.3801 2.00000
161 -7.3459 2.00000
162 -7.3013 2.00000
163 -7.2558 2.00000
164 -7.1705 2.00000
165 -7.1485 2.00000
166 -7.1125 2.00000
167 -7.0955 2.00000
168 -7.0766 2.00000
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170 -7.0588 2.00000
171 -7.0035 2.00000
172 -6.9826 2.00000
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174 -6.9591 2.00000
175 -6.9187 2.00000
176 -6.8878 2.00000
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180 -6.7764 2.00000
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183 -6.6999 2.00000
184 -6.6921 2.00000
185 -6.6429 2.00000
186 -6.6365 2.00000
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190 -6.5259 2.00000
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195 -6.3508 2.00000
196 -6.3345 2.00000
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198 -6.3127 2.00000
199 -6.2910 2.00000
200 -6.2456 2.00000
201 -6.2257 2.00000
202 -6.1830 2.00000
203 -6.1463 2.00000
204 -6.1335 2.00000
205 -6.1015 2.00000
206 -6.0747 2.00000
207 -6.0612 2.00000
208 -6.0554 2.00000
209 -6.0043 2.00000
210 -5.9815 2.00000
211 -5.9603 2.00000
212 -5.9495 2.00000
213 -5.9040 2.00000
214 -5.8953 2.00000
215 -5.8694 2.00000
216 -5.8616 2.00000
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218 -5.8187 2.00000
219 -5.8084 2.00000
220 -5.7774 2.00000
221 -5.7532 2.00000
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231 -5.4870 2.00000
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234 -5.4143 2.00000
235 -5.4052 2.00000
236 -5.3512 2.00000
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238 -5.3080 2.00000
239 -5.2805 2.00000
240 -5.2574 2.00000
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242 -5.2080 2.00000
243 -5.1874 2.00000
244 -5.1567 2.00000
245 -5.1308 2.00000
246 -5.1260 2.00000
247 -5.0718 2.00000
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249 -5.0443 2.00000
250 -5.0303 2.00000
251 -5.0106 2.00000
252 -4.9615 2.00000
253 -4.9299 2.00000
254 -4.9179 2.00000
255 -4.8873 2.00000
256 -4.8658 2.00000
257 -4.8021 2.00000
258 -4.7896 2.00000
259 -4.7711 2.00000
260 -4.7364 2.00000
261 -4.7215 2.00000
262 -4.6822 2.00000
263 -4.6477 2.00000
264 -4.5974 2.00000
265 -4.5821 2.00000
266 -4.5167 2.00000
267 -4.4409 2.00000
268 -4.3487 2.00000
269 -4.2908 2.00000
270 -4.2708 2.00000
271 -4.2486 2.00000
272 -4.0986 2.00000
273 -4.0980 2.00000
274 -4.0631 2.00000
275 -4.0357 2.00000
276 -3.9454 2.00000
277 -3.9426 2.00000
278 -3.8194 2.00000
279 -3.7663 2.00000
280 -3.6589 2.00000
281 -3.5588 2.00000
282 -3.5170 2.00000
283 -3.4107 2.00000
284 -3.4019 2.00000
285 -3.3689 2.00000
286 -3.3533 2.00000
287 -3.2163 2.00000
288 -3.0938 2.00000
289 -3.0107 2.00000
290 -2.9404 2.00000
291 -2.8878 2.00000
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293 -2.8275 2.00000
294 -2.8220 2.00000
295 -2.8022 2.00000
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300 -2.6348 2.00000
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310 -2.3264 2.00000
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315 -2.1906 2.00000
316 -2.1714 2.00000
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341 -1.1608 2.00000
342 -0.8471 2.00206
343 -0.6760 2.03969
344 -0.5969 2.07018
345 -0.5004 1.97635
346 -0.4796 1.91171
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.303 0.005 -0.004 8.418 -0.008 0.005
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.004 0.002 -4.287 0.005 -0.004 8.393
0.004 0.006 8.418 -0.008 0.005 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.005 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.450 -0.028 -0.317 -0.105 -0.003 -0.071
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-0.450 0.284 1.881 -0.203 0.251 0.203 -0.040 0.036
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3859.97251 -63.25099 -2942.90659 -187.91085 2254.92778 1115.36117
Hartree 5948.30372 9559.32425 6527.53183 -322.94165 1151.75212 204.66050
E(xc) -2772.90443 -2775.07059 -2772.40761 1.06679 5.77816 4.88353
Local -10726.22032-18231.31983-12278.55667 539.55952 -3335.32769 -1240.20487
n-local -1260.28478 -1259.01812 -1258.66371 -8.18551 -0.11847 -5.08496
augment 137.01196 139.31017 140.79610 -0.41786 2.29567 0.21123
Kinetic 11610.89483 11711.86103 11662.49137 -19.83256 -80.36002 -75.73886
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.3539838 -13.3465278 -16.8977325 1.3378722 -1.0524593 4.0877452
in kB -12.0904805 -8.7918751 -11.1311913 0.8813083 -0.6932958 2.6927562
external PRESSURE = -10.6711823 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.907E+01 0.593E+01 0.607E+02 0.127E-11 -.122E-11 0.725E-12 -.907E+01 -.594E+01 -.607E+02 -.143E-01 -.133E-01 -.541E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58206 5.94808 11.88017 0.001422 0.028906 -0.004004
0.28260 6.64042 12.47445 0.009514 0.005178 0.005769
0.37833 7.91197 11.89056 0.006490 -0.007071 0.008775
12.77062 8.03008 10.85800 0.013037 -0.011059 0.021461
1.30868 8.85038 12.32214 -0.003182 0.005992 -0.004897
2.12197 8.43322 13.36886 -0.012382 -0.028352 -0.004849
2.04039 7.15146 0.46235 0.000242 0.014583 -0.004913
1.12350 6.20474 0.02241 0.000464 -0.013938 0.011447
2.89344 7.11829 1.67698 0.013865 -0.013462 0.032859
3.02307 9.25942 0.73511 0.025719 0.016124 0.032012
3.65507 9.01209 3.10654 -0.001875 0.013600 0.022698
4.59160 10.03323 3.25409 -0.001814 -0.005600 -0.015114
4.67287 10.74395 4.45256 -0.005219 -0.011560 -0.004638
3.81278 10.41118 5.49694 0.007825 0.014462 0.018003
2.87881 9.37718 5.35745 -0.001900 -0.006930 -0.002521
2.80027 8.67852 4.16710 0.003678 -0.007350 -0.033349
4.46328 12.20394 7.02281 -0.016570 -0.016438 0.003513
5.85189 12.30200 7.05012 -0.013804 -0.033795 -0.020154
6.43834 0.02459 7.62377 -0.021276 0.020435 0.005881
5.63161 1.03295 8.15212 0.012508 0.009640 0.013960
4.23869 0.94212 8.08316 0.035122 -0.020478 -0.011909
3.66003 13.22538 7.51622 0.000711 -0.003510 -0.008398
7.17597 2.04900 9.86135 -0.012903 0.003293 -0.012334
7.29685 3.41918 10.43022 0.003655 -0.010454 0.000912
6.34653 4.23672 9.81065 -0.002588 -0.015754 -0.011058
5.66867 3.44247 8.76387 -0.012594 0.020364 -0.009475
6.14050 5.56667 10.16276 0.014996 -0.000056 0.013995
7.00731 6.04642 11.13672 -0.011766 -0.003710 -0.007372
7.98040 5.23711 11.72890 0.007549 0.014272 0.016779
8.14879 3.89198 11.42162 -0.006863 0.018067 0.009446
8.83304 6.08930 12.58539 -0.016149 -0.026468 -0.019961
7.20029 7.43838 11.62377 0.012349 -0.005218 0.001647
9.27036 8.54029 12.55926 0.003804 0.010046 0.001405
10.27172 8.48190 0.06318 0.014699 0.012115 -0.004115
11.27064 9.44566 0.08363 0.003206 -0.021765 0.035064
11.25124 10.49204 12.63696 -0.017610 -0.018153 -0.011633
10.22067 10.59316 11.70326 -0.023366 0.006047 -0.013781
9.23141 9.61561 11.65796 0.012687 0.031350 -0.020115
12.61071 11.92325 0.41909 -0.003120 -0.001946 -0.013759
0.47865 12.05125 0.79841 0.006240 -0.006341 -0.005261
0.79322 12.44288 2.10569 0.029311 0.005211 0.006905
13.23113 12.73948 2.99587 0.000511 -0.006144 0.005979
11.89847 12.71778 2.56246 -0.000443 0.005075 -0.001869
11.58325 12.29636 1.28761 0.006017 -0.003870 -0.003282
12.56639 12.25786 5.28620 -0.001742 0.011296 0.013520
12.61829 12.97155 6.56703 -0.005210 -0.004045 0.002880
0.20934 0.47915 6.50810 0.003802 -0.003290 -0.017865
0.69741 0.53048 5.08502 0.032753 0.025784 0.003346
0.63204 1.16137 7.64581 -0.010813 -0.002593 -0.012885
13.32809 0.96136 8.79141 -0.003896 -0.005210 0.028738
12.15733 0.20857 8.76017 0.008736 0.008283 -0.008207
11.78891 12.83532 7.66854 -0.014084 -0.012671 -0.012656
11.45638 0.31907 10.05024 -0.008757 -0.006474 -0.017787
0.05413 1.48534 10.20822 0.009087 0.010254 -0.024019
11.92533 1.46394 12.21771 0.002668 0.008273 0.015107
10.57634 1.47208 12.61873 0.006938 -0.002552 -0.000866
10.21435 1.91253 0.41983 0.007183 -0.004877 -0.015780
11.18681 2.37982 1.30492 0.001315 0.000571 -0.002163
12.53133 2.34760 0.92919 -0.005376 -0.003169 -0.008803
12.90155 1.88082 13.14219 0.003113 -0.002259 -0.001065
9.78943 3.36875 3.06090 0.010255 -0.006067 0.009565
8.83938 4.00374 2.25444 -0.009755 -0.000197 0.011277
7.76719 4.67997 2.84116 -0.012264 0.008746 0.003172
7.63477 4.72511 4.22684 -0.001865 -0.010924 -0.009135
8.58227 4.07569 5.03105 -0.006521 0.008153 0.007098
9.64918 3.39649 4.45646 -0.015179 0.006736 -0.004593
5.39454 5.34265 5.38465 0.005609 0.040458 0.022265
5.11910 6.48008 6.33577 -0.012889 -0.001835 0.004398
6.22917 7.33317 6.33108 -0.011199 0.008000 0.008875
7.17123 6.85075 5.30054 -0.019291 0.001843 0.009639
6.38038 8.40530 7.20664 -0.005703 0.007054 0.002876
5.31314 8.60552 8.07003 0.018011 -0.006324 -0.016233
4.15834 7.82168 8.02608 -0.001059 -0.001037 0.003439
4.02782 6.72698 7.16944 0.016862 -0.002089 -0.017497
3.16139 8.43523 8.94751 0.008465 -0.011339 -0.015006
5.11820 9.69756 9.05167 0.013397 0.004344 0.000579
3.05853 10.71834 10.02632 -0.028933 0.018403 0.010929
1.69658 10.87520 9.74756 0.003254 0.009784 0.001682
1.02917 12.04440 10.09995 -0.023609 -0.009139 -0.010304
1.73356 13.11977 10.64726 0.028037 -0.024372 0.002255
3.06096 12.92009 11.04076 0.003001 0.002993 0.001257
3.71648 11.72202 10.75666 0.004200 0.026740 0.015884
1.50222 3.63554 10.04759 0.023468 -0.006371 0.021667
0.10331 3.05965 10.21208 -0.024632 0.004221 0.037587
12.57361 3.57945 9.22688 0.020872 -0.009714 0.010094
12.96847 4.27549 8.13631 -0.005194 0.013843 -0.016677
0.90553 4.49611 7.84883 -0.000281 0.001574 -0.018688
1.86516 4.16175 8.74140 0.004180 0.001413 -0.020269
11.07464 5.82759 7.92334 0.018569 0.018943 -0.040634
10.86486 6.95024 7.00596 -0.010450 0.003176 0.013280
11.50647 6.66410 5.79238 0.022635 -0.011088 -0.019460
12.29481 5.41936 5.98029 -0.002336 0.009863 -0.011416
11.38189 7.49130 4.67833 -0.007111 -0.007305 0.011612
10.62603 8.63865 4.89709 0.010253 -0.010668 0.003107
10.10652 8.96999 6.15023 -0.008767 -0.001468 0.033596
10.18423 8.13308 7.25081 -0.001812 0.005930 -0.018023
9.33206 10.21969 6.03115 0.044066 -0.049845 -0.043183
10.09567 9.62695 3.92281 0.004534 -0.002354 -0.029238
8.61117 11.65172 4.15127 -0.012936 0.003788 -0.022413
7.81466 11.53605 3.00832 -0.004931 0.017740 0.004447
7.01916 12.60535 2.59731 -0.009077 0.014230 -0.013954
7.02284 0.39099 3.34124 0.024775 -0.016652 0.020812
7.86128 0.51797 4.45443 0.008276 -0.003856 0.000825
8.65709 12.86213 4.85352 -0.002616 0.019753 0.014544
5.57551 1.74268 1.94018 -0.000756 0.010618 0.019322
4.38701 2.47049 2.04352 -0.020789 0.007487 0.013436
3.73993 2.87015 0.87702 -0.003075 0.003303 0.014529
4.25999 2.53949 13.09325 -0.009476 0.005632 -0.005901
5.44661 1.81201 13.01455 0.014873 -0.011537 -0.002792
6.12473 1.42100 0.69748 0.000811 -0.008364 -0.010071
12.04753 6.84175 10.96173 -0.008655 -0.013950 -0.003899
3.39985 8.43457 1.83199 -0.006399 0.001660 -0.005709
6.19668 2.14182 8.83727 0.001251 -0.000861 0.002785
8.40109 7.42663 12.37867 -0.005485 -0.001718 -0.003428
13.40703 12.94952 4.39531 0.007252 0.005637 -0.014587
12.28445 1.04924 10.90176 -0.002256 0.003401 0.002821
6.70389 5.60010 4.87701 0.036664 -0.003446 -0.017652
3.76338 9.59855 9.49089 -0.001417 -0.017750 -0.002256
12.04301 4.99293 7.32872 0.009910 -0.009481 0.001891
9.30714 10.53521 4.66938 -0.008164 0.017263 0.018457
3.77509 11.03378 6.71987 0.018669 0.025054 0.000962
12.15003 4.82975 12.12805 -0.009160 -0.015942 0.004815
12.53677 8.93123 10.06504 -0.005220 0.001301 -0.005604
3.09164 6.18883 2.44491 -0.015021 0.012788 -0.011335
3.33985 10.42981 0.59192 -0.007747 -0.014212 -0.003186
12.28480 11.43052 12.63174 0.034925 0.029406 0.007346
7.74073 1.02887 10.21491 0.003915 -0.005362 0.011230
4.82024 3.82081 7.96664 0.020110 -0.008127 0.023242
9.74919 5.72600 13.30528 0.009278 0.006832 0.005239
6.49010 8.41009 11.41438 -0.003042 0.006963 -0.009599
10.93967 2.75653 2.61684 0.003776 -0.002479 -0.002213
11.95218 11.22806 5.04271 -0.007621 -0.011228 -0.006915
1.53400 1.26199 4.58677 -0.023352 -0.023065 0.013983
10.33878 13.27241 10.28930 -0.008974 0.000161 0.012742
2.26952 3.72012 11.01352 -0.014141 -0.002409 -0.022573
1.23530 1.00423 10.85106 -0.006286 0.031409 0.009918
4.69661 4.39398 5.09551 -0.030331 -0.044508 -0.015361
8.16657 7.41211 4.86414 0.011071 0.000526 -0.010925
2.02565 8.02910 9.16454 -0.014668 0.001415 0.003898
5.92975 10.53888 9.39092 -0.012768 -0.002551 -0.005660
6.19794 1.46320 3.14425 -0.013014 0.012279 -0.011578
10.52578 5.62554 9.00458 -0.021154 -0.013896 0.030590
13.04363 4.85374 5.20282 -0.013926 0.011873 0.006101
8.78029 10.83591 6.93863 -0.031945 0.032368 0.038177
10.23916 9.65259 2.71510 0.000480 -0.005270 0.015736
1.35442 9.85672 11.91216 0.001457 -0.003332 0.000738
1.02279 5.22122 0.48256 -0.003453 0.006468 -0.003648
5.23362 10.30075 2.41785 0.003572 0.003856 -0.004371
5.38435 11.56087 4.55276 0.012000 0.009113 -0.001650
2.19600 9.16058 6.17912 -0.003967 0.005624 0.011533
2.05711 7.89099 4.04552 -0.009596 0.000923 0.008984
6.49089 11.49482 6.69949 0.004704 0.005306 0.000266
7.52151 0.08034 7.70724 0.031823 -0.004141 0.009822
3.62089 1.72727 8.50974 -0.028104 0.019719 0.025205
2.58307 13.08324 7.51430 -0.015250 -0.002377 -0.001686
5.38324 6.18576 9.68520 0.001505 0.011827 -0.004637
8.92012 3.28129 11.89035 0.005404 -0.005075 0.003408
10.28486 7.67989 0.79244 0.000397 -0.002898 0.011973
12.04265 9.40368 0.85064 -0.003158 -0.005539 -0.004360
10.18291 11.43592 11.01562 0.007978 -0.010717 0.000454
8.43264 9.70194 10.92173 0.010686 0.002406 0.004572
1.27856 11.79378 0.10382 -0.009405 0.003003 0.006222
1.83485 12.47614 2.42820 -0.013502 -0.006549 -0.006424
11.09927 13.00900 3.24301 -0.005458 0.000662 0.006958
10.54490 12.22906 0.96691 -0.000587 0.001336 0.000717
1.50161 1.81494 7.61856 0.016794 0.008804 0.001651
10.91911 12.17568 7.69514 0.013373 0.008046 0.001747
9.80889 1.09910 11.94317 -0.001905 -0.003829 -0.002283
9.16825 1.86691 0.71957 -0.013395 0.000888 -0.000674
13.29097 2.66237 1.64600 0.007342 0.006201 0.006974
0.48844 1.84121 12.88607 -0.000195 0.001697 0.002813
8.97236 4.03840 1.17747 0.002234 -0.000035 -0.023282
7.04765 5.20934 2.21445 0.003208 -0.007187 -0.000585
8.48879 4.12796 6.11847 0.000786 -0.002158 -0.007367
10.40006 2.89830 5.07128 0.005872 0.000407 0.002353
7.25605 9.05459 7.21886 -0.014760 -0.006320 -0.000634
3.13102 6.11210 7.14854 0.000385 -0.004682 -0.002761
1.12264 10.07558 9.28704 -0.006815 -0.000317 -0.007694
13.43118 12.07215 9.93507 0.005183 -0.003331 -0.000563
3.58835 0.31736 11.56069 -0.002908 -0.011021 -0.005250
4.75440 11.59702 11.05287 -0.003092 0.005877 0.004518
13.24733 3.35876 11.22445 0.014534 -0.008419 -0.030443
11.51799 3.41766 9.43805 -0.008128 -0.007010 0.004807
1.17422 4.96188 6.89976 -0.005613 -0.009097 0.011816
2.91749 4.37434 8.55659 -0.001572 -0.003135 -0.005911
11.81371 7.24303 3.70813 -0.002993 -0.002725 0.004240
9.73629 8.37783 8.21407 -0.002029 0.001046 0.003901
7.79388 10.59699 2.45717 -0.005914 -0.017146 -0.011915
6.36368 12.48970 1.73559 -0.000560 -0.005389 -0.002089
7.84711 1.45447 5.00808 -0.003842 -0.003886 -0.005577
9.28897 12.95588 5.73450 -0.003685 0.009704 0.001244
4.00142 2.72749 3.03159 0.013696 -0.006410 -0.007998
2.82022 3.45253 0.95235 0.005100 -0.000916 0.006933
5.86260 1.52836 12.04793 -0.000917 -0.005690 -0.004726
7.06297 0.87373 0.62077 0.005972 -0.006324 -0.001153
11.26741 6.58869 10.34745 -0.012064 -0.003989 -0.009267
3.73632 2.85449 12.19278 0.000496 -0.002231 0.005840
-----------------------------------------------------------------------------------
total drift: -0.009716 -0.017676 0.024158
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4255671154 eV
energy without entropy= -1428.4734740039 energy(sigma->0) = -1428.44153608
d Force =-0.9398464E-04[-0.340E-03, 0.152E-03] d Energy =-0.2353887E-04-0.704E-04
d Force = 0.1099970E+01[ 0.110E+01, 0.110E+01] d Ewald = 0.1099970E+01-0.172E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.2442508E-03 (-0.2206802E-01)
number of electron 692.0000010 magnetization
augmentation part 29.5183471 magnetization
free energy = -0.142842532332E+04 energy without entropy= -0.142847321476E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.3476224E-03 (-0.4528269E-03)
number of electron 692.0000010 magnetization
augmentation part 29.5178245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9473
0.9473
free energy = -0.142842567094E+04 energy without entropy= -0.142847350256E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) : 0.2850611E-04 (-0.1144260E-04)
number of electron 692.0000010 magnetization
augmentation part 29.5179165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
0.9710 1.9860
free energy = -0.142842564243E+04 energy without entropy= -0.142847348797E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
eigenvalue-minimisations : 980
total energy-change (2. order) : 0.7712224E-06 (-0.6507655E-05)
number of electron 692.0000010 magnetization
augmentation part 29.5179165 magnetization
free energy = -0.142842564166E+04 energy without entropy= -0.142847349983E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1062 2 -55.1916 3 -55.2092 4 -57.1270 5 -55.0483
6 -55.2579 7 -55.2730 8 -55.1590 9 -57.1948 10 -57.2190
11 -55.3148 12 -54.3943 13 -54.2780 14 -55.8293 15 -54.3347
16 -54.4477 17 -55.6406 18 -54.2222 19 -54.3173 20 -55.3581
21 -54.3733 22 -54.2089 23 -57.3764 24 -55.4889 25 -55.4848
26 -57.4219 27 -55.3895 28 -55.4970 29 -55.4599 30 -55.3078
31 -57.3533 32 -57.4052 33 -55.2725 34 -54.0749 35 -54.0283
36 -55.3920 37 -53.8430 38 -54.1048 39 -55.5355 40 -54.1043
41 -54.2706 42 -55.2178 43 -54.2282 44 -54.0851 45 -57.2684
46 -55.2923 47 -55.3729 48 -57.2583 49 -55.2390 50 -55.4471
51 -55.2125 52 -55.1602 53 -56.9041 54 -57.4632 55 -55.3341
56 -54.1620 57 -54.2512 58 -55.6571 59 -54.1373 60 -54.2324
61 -55.9370 62 -54.3385 63 -54.5170 64 -55.3609 65 -54.6273
66 -54.4707 67 -57.1762 68 -55.3475 69 -55.3488 70 -57.2388
71 -55.1933 72 -55.2948 73 -55.3384 74 -55.2714 75 -57.2824
76 -57.1303 77 -55.2639 78 -54.1303 79 -54.1840 80 -55.7118
81 -54.0945 82 -54.1456 83 -56.4180 84 -54.9905 85 -54.9786
86 -56.0021 87 -55.1502 88 -54.5907 89 -57.8296 90 -55.5571
91 -55.5673 92 -57.6812 93 -55.3748 94 -55.4003 95 -55.3794
96 -55.3592 97 -57.3069 98 -57.2510 99 -55.3977 100 -54.4948
101 -54.3813 102 -55.8147 103 -54.2645 104 -54.4740 105 -55.4134
106 -53.7396 107 -53.8038 108 -53.6030 109 -53.9313 110 -54.0008
111 -70.2303 112 -70.5686 113 -70.8591 114 -70.8204 115 -70.6505
116 -70.5345 117 -70.5530 118 -70.6550 119 -71.1476 120 -70.7572
121 -77.2244 122 -75.8031 123 -75.7722 124 -75.8986 125 -75.9568
126 -76.8277 127 -76.0521 128 -76.1413 129 -76.0992 130 -76.1120
131 -77.2616 132 -76.0478 133 -75.8936 134 -75.4870 135 -75.7250
136 -77.1687 137 -75.8089 138 -75.9785 139 -75.9737 140 -75.8391
141 -77.0813 142 -76.6593 143 -76.4051 144 -76.0274 145 -75.9407
146 -37.9104 147 -38.0668 148 -37.5807 149 -37.5930 150 -37.7164
151 -37.7277 152 -37.4505 153 -37.4715 154 -37.7258 155 -37.6182
156 -38.3697 157 -38.1729 158 -37.2375 159 -37.3681 160 -36.9232
161 -37.2433 162 -37.2919 163 -37.3789 164 -37.5388 165 -37.3989
166 -38.2516 167 -38.0749 168 -37.2005 169 -37.6805 170 -37.3742
171 -37.3991 172 -37.5801 173 -37.6793 174 -37.9935 175 -37.8300
176 -38.1373 177 -38.2267 178 -37.2345 179 -37.6383 180 -37.3290
181 -37.1588 182 -37.8292 183 -38.0685 184 -38.1471 185 -37.7155
186 -38.2900 187 -38.3278 188 -37.6616 189 -37.6966 190 -37.5528
191 -37.7713 192 -36.8251 193 -36.9997 194 -37.2919 195 -37.5320
196 -39.8130 197 -36.7698
E-fermi : -0.3416 XC(G=0): -7.3936 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9532 2.00000
2 -22.6601 2.00000
3 -22.6199 2.00000
4 -22.5847 2.00000
5 -22.5795 2.00000
6 -22.5331 2.00000
7 -22.5105 2.00000
8 -22.4949 2.00000
9 -22.4244 2.00000
10 -22.3996 2.00000
11 -22.3595 2.00000
12 -22.3506 2.00000
13 -22.3122 2.00000
14 -22.2514 2.00000
15 -22.1850 2.00000
16 -22.0542 2.00000
17 -22.0424 2.00000
18 -21.9362 2.00000
19 -21.8811 2.00000
20 -21.8466 2.00000
21 -21.8377 2.00000
22 -21.8194 2.00000
23 -21.7585 2.00000
24 -21.6994 2.00000
25 -21.4600 2.00000
26 -20.2426 2.00000
27 -19.9065 2.00000
28 -19.8459 2.00000
29 -19.8382 2.00000
30 -19.7356 2.00000
31 -19.6979 2.00000
32 -19.6841 2.00000
33 -19.6632 2.00000
34 -19.6217 2.00000
35 -19.3428 2.00000
36 -18.1250 2.00000
37 -18.0580 2.00000
38 -17.9320 2.00000
39 -17.8945 2.00000
40 -17.7052 2.00000
41 -17.2444 2.00000
42 -17.0903 2.00000
43 -17.0740 2.00000
44 -16.9311 2.00000
45 -16.8591 2.00000
46 -16.8023 2.00000
47 -16.7256 2.00000
48 -16.6469 2.00000
49 -16.5494 2.00000
50 -16.3561 2.00000
51 -15.9789 2.00000
52 -15.9090 2.00000
53 -15.8183 2.00000
54 -15.7096 2.00000
55 -15.5774 2.00000
56 -15.3207 2.00000
57 -15.2346 2.00000
58 -15.2084 2.00000
59 -15.0325 2.00000
60 -14.9629 2.00000
61 -14.9475 2.00000
62 -14.7389 2.00000
63 -14.7062 2.00000
64 -14.6773 2.00000
65 -14.3808 2.00000
66 -14.2888 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3859.28134 -60.90529 -2945.18323 -188.71961 2254.81835 1115.37058
Hartree 5948.98180 9560.82962 6526.21061 -323.21463 1151.65432 204.61739
E(xc) -2772.90339 -2775.06656 -2772.41312 1.06423 5.77822 4.88340
Local -10727.60736-18235.04526-12275.03588 540.55326 -3335.13984 -1240.16157
n-local -1260.27710 -1259.02835 -1258.65241 -8.17962 -0.11630 -5.08621
augment 137.01575 139.31184 140.79853 -0.41521 2.29563 0.21307
Kinetic 11610.88903 11711.83438 11662.59038 -19.78102 -80.36957 -75.76007
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.3650701 -13.2520782 -16.8675800 1.3073941 -1.0791965 4.0765859
in kB -12.0977835 -8.7296575 -11.1113287 0.8612312 -0.7109086 2.6854052
external PRESSURE = -10.6462566 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.429E+02 0.232E+02 -.562E+02 0.469E+02 -.234E+02 0.603E+02 -.406E+01 0.224E+00 -.417E+01 -.196E-03 0.779E-05 0.360E-03
0.319E+02 -.241E+02 0.337E+02 -.321E+02 0.288E+02 -.375E+02 0.253E+00 -.466E+01 0.375E+01 -.262E-03 0.249E-03 -.101E-03
0.403E+02 -.268E+02 0.355E+02 -.446E+02 0.274E+02 -.394E+02 0.436E+01 -.572E+00 0.394E+01 0.136E-03 0.437E-03 0.179E-04
-.562E+02 0.208E+01 0.152E+02 0.606E+02 -.344E+01 -.189E+02 -.435E+01 0.137E+01 0.369E+01 0.644E-03 -.287E-03 0.311E-04
-.709E+02 -.882E+01 -.120E+02 0.765E+02 0.901E+01 0.137E+02 -.560E+01 -.192E+00 -.169E+01 0.530E-03 -.174E-03 0.140E-04
0.456E+02 -.279E+02 -.236E+02 -.500E+02 0.295E+02 0.272E+02 0.433E+01 -.155E+01 -.357E+01 0.163E-03 -.344E-03 -.136E-03
0.753E+02 -.175E+01 0.904E+01 -.809E+02 0.138E+01 -.107E+02 0.559E+01 0.369E+00 0.169E+01 0.288E-03 -.415E-04 0.478E-03
-.521E+02 -.360E+02 0.297E+02 0.569E+02 0.396E+02 -.299E+02 -.473E+01 -.358E+01 0.241E+00 0.837E-04 0.125E-03 -.113E-03
0.484E+02 0.322E+02 -.582E+01 -.531E+02 -.357E+02 0.603E+01 0.471E+01 0.357E+01 -.204E+00 0.336E-03 0.140E-03 -.145E-03
0.657E+02 0.180E+02 0.124E+02 -.699E+02 -.202E+02 -.161E+02 0.418E+01 0.217E+01 0.375E+01 0.989E-04 0.242E-05 0.204E-04
0.653E+02 0.131E+02 -.867E+01 -.709E+02 -.134E+02 0.102E+02 0.556E+01 0.271E+00 -.158E+01 0.251E-03 -.106E-03 -.938E-04
-.620E+02 -.320E+02 -.495E+02 0.661E+02 0.336E+02 0.533E+02 -.404E+01 -.165E+01 -.384E+01 -.180E-03 -.251E-04 0.312E-04
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0.113E+02 -.672E+01 0.422E+02 -.106E+02 0.701E+01 -.481E+02 -.775E+00 -.292E+00 0.590E+01 0.876E-04 -.759E-04 -.327E-05
0.482E+02 -.339E+02 0.471E+02 -.520E+02 0.367E+02 -.504E+02 0.385E+01 -.280E+01 0.332E+01 0.121E-03 0.121E-03 -.255E-03
-.159E+01 0.143E+02 -.597E+02 0.110E+01 -.140E+02 0.654E+02 0.487E+00 -.252E+00 -.568E+01 -.760E-04 0.498E-04 -.204E-03
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0.556E+02 0.316E+02 0.188E+02 -.604E+02 -.349E+02 -.189E+02 0.487E+01 0.337E+01 0.120E+00 -.651E-04 -.207E-03 0.121E-03
0.413E+02 0.308E+02 0.393E+02 -.445E+02 -.353E+02 -.417E+02 0.323E+01 0.444E+01 0.245E+01 -.389E-03 0.109E-03 -.139E-03
0.479E+02 0.295E+02 0.120E+02 -.538E+02 -.295E+02 -.129E+02 0.588E+01 0.109E-01 0.855E+00 -.111E-03 -.243E-04 -.355E-03
-.455E+02 -.327E+02 -.475E+02 0.483E+02 0.370E+02 0.503E+02 -.281E+01 -.426E+01 -.281E+01 0.261E-03 -.348E-03 -.132E-03
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0.564E+01 -.260E+02 -.575E+02 -.731E+01 0.277E+02 0.627E+02 0.168E+01 -.164E+01 -.518E+01 0.191E-03 -.143E-03 -.485E-03
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-.412E+02 -.179E+02 0.144E+02 0.470E+02 0.190E+02 -.154E+02 -.576E+01 -.110E+01 0.101E+01 0.455E-03 0.218E-03 -.756E-04
-.406E+02 0.213E+02 0.632E+02 0.429E+02 -.226E+02 -.684E+02 -.232E+01 0.135E+01 0.525E+01 -.406E-04 0.252E-03 0.231E-03
0.242E+02 -.179E+02 -.570E+02 -.266E+02 0.193E+02 0.622E+02 0.239E+01 -.138E+01 -.523E+01 0.129E-03 0.287E-04 -.171E-03
0.227E+02 0.496E+02 0.548E+02 -.227E+02 -.547E+02 -.578E+02 0.477E-01 0.505E+01 0.300E+01 0.100E-03 0.273E-03 -.813E-04
0.378E+02 0.218E+02 0.611E+02 -.414E+02 -.224E+02 -.658E+02 0.353E+01 0.633E+00 0.464E+01 0.270E-03 -.209E-04 0.188E-03
0.231E-01 -.453E+02 -.374E+02 -.136E+00 0.504E+02 0.403E+02 0.108E+00 -.507E+01 -.295E+01 0.307E-03 0.205E-04 0.155E-03
-.279E+02 -.337E+02 -.466E+02 0.313E+02 0.342E+02 0.514E+02 -.335E+01 -.488E+00 -.477E+01 0.778E-04 0.278E-03 -.230E-03
0.379E+02 -.156E+02 -.441E+02 -.400E+02 0.170E+02 0.495E+02 0.208E+01 -.141E+01 -.534E+01 -.524E-04 -.827E-04 -.498E-04
0.438E+02 -.287E+02 -.177E+02 -.486E+02 0.318E+02 0.181E+02 0.483E+01 -.309E+01 -.421E+00 0.229E-04 -.823E-04 0.134E-04
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-.400E+02 0.360E+02 0.206E+02 0.450E+02 -.389E+02 -.211E+02 -.496E+01 0.291E+01 0.467E+00 -.361E-04 -.119E-03 -.565E-04
0.565E+02 0.241E+01 0.321E+02 -.621E+02 -.426E+01 -.365E+02 0.557E+01 0.185E+01 0.435E+01 0.286E-03 0.238E-03 0.215E-04
0.908E+01 -.174E+02 0.176E+02 -.120E+02 0.191E+02 -.224E+02 0.293E+01 -.178E+01 0.486E+01 0.154E-03 0.856E-04 0.650E-04
-----------------------------------------------------------------------------------------------
0.898E+01 0.587E+01 0.607E+02 -.764E-13 0.122E-11 0.320E-13 -.903E+01 -.593E+01 -.607E+02 0.272E-01 0.361E-01 -.109E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58249 5.94871 11.87967 0.000354 0.014956 0.002835
0.28313 6.64099 12.47404 0.006261 -0.003916 0.010341
0.37863 7.91247 11.89043 0.003150 -0.002712 0.004791
12.77085 8.03044 10.85804 0.010472 -0.003802 0.012942
1.30865 8.85111 12.32205 0.002738 0.004192 0.001048
2.12206 8.43372 13.36875 -0.009098 -0.017769 -0.004957
2.04072 7.15203 0.46195 0.003883 0.009982 0.002989
1.12406 6.20515 0.02203 -0.004750 -0.011800 0.006864
2.89397 7.11890 1.67671 0.003741 -0.013143 0.020993
3.02320 9.26005 0.73548 0.015017 0.011783 0.016116
3.65535 9.01241 3.10655 -0.002833 0.005514 0.009565
4.59173 10.03346 3.25376 -0.000030 0.000092 -0.004544
4.67287 10.74382 4.45247 0.001144 -0.002338 -0.002217
3.81292 10.41079 5.49694 0.005502 0.013129 0.017970
2.87906 9.37651 5.35742 -0.005692 -0.003795 0.002797
2.80061 8.67824 4.16673 0.001509 -0.002975 -0.020909
4.46313 12.20356 7.02270 -0.012892 -0.013191 0.001289
5.85168 12.30153 7.04977 -0.008196 -0.018838 -0.013818
6.43817 0.02455 7.62307 -0.008364 0.013313 0.005976
5.63162 1.03304 8.15134 0.004418 0.005225 0.013390
4.23858 0.94190 8.08227 0.028348 -0.010256 -0.003668
3.65972 13.22505 7.51564 0.001765 0.001305 -0.004015
7.17620 2.04890 9.86030 -0.009741 -0.001925 -0.008926
7.29698 3.41891 10.42946 0.005851 -0.005171 0.007014
6.34625 4.23638 9.81044 -0.000883 -0.015694 -0.009393
5.66828 3.44242 8.76375 -0.004211 0.012315 -0.003334
6.14007 5.56609 10.16297 0.015033 0.010431 0.014865
7.00706 6.04588 11.13678 -0.014916 -0.005255 -0.011292
7.98050 5.23670 11.72846 0.004667 0.013790 0.015695
8.14917 3.89192 11.42073 -0.008992 0.001967 0.004530
8.83289 6.08858 12.58489 -0.010080 -0.015075 -0.013013
7.19984 7.43771 11.62400 0.012800 0.001319 0.002014
9.26992 8.53998 12.55941 0.005228 0.006427 0.001572
10.27176 8.48136 0.06305 0.005160 0.006216 -0.002928
11.27053 9.44507 0.08371 0.001857 -0.011179 0.022751
11.25037 10.49161 12.63697 -0.008918 -0.013634 -0.006276
10.21947 10.59306 11.70354 -0.011504 0.006743 -0.010755
9.23056 9.61551 11.65817 0.007377 0.017759 -0.013764
12.60969 11.92318 0.41921 -0.000780 -0.001538 -0.010394
0.47768 12.05121 0.79860 0.002465 -0.004998 -0.005643
0.79237 12.44291 2.10577 0.020841 0.004263 0.007485
13.23024 12.73935 2.99604 0.000185 -0.003406 0.002372
11.89750 12.71765 2.56261 0.001523 0.004005 -0.000183
11.58220 12.29607 1.28778 0.007516 -0.000911 -0.002243
12.56598 12.25773 5.28654 -0.001127 0.005782 0.004067
12.61802 12.97132 6.56720 -0.006102 -0.003563 0.005267
0.20873 0.47925 6.50808 0.007720 -0.001314 -0.015931
0.69658 0.53086 5.08497 0.020997 0.012336 0.007031
0.63147 1.16163 7.64565 -0.010436 -0.004950 -0.005467
13.32790 0.96115 8.79166 -0.001978 -0.000467 0.016747
12.15723 0.20829 8.76030 0.007418 0.007655 -0.006380
11.78884 12.83486 7.66876 -0.010359 -0.007097 -0.010448
11.45616 0.31878 10.05027 -0.008202 -0.004220 -0.009627
0.05392 1.48559 10.20814 0.007977 -0.000255 -0.014627
11.92509 1.46405 12.21773 0.003298 0.005115 0.012348
10.57613 1.47219 12.61868 0.003473 -0.002926 -0.000048
10.21413 1.91276 0.41969 0.003876 -0.004385 -0.010670
11.18675 2.37997 1.30468 -0.000890 0.000615 0.000852
12.53127 2.34762 0.92902 -0.004205 -0.000721 -0.003786
12.90144 1.88080 13.14214 0.002218 -0.002740 -0.003509
9.78957 3.36875 3.06109 0.010872 -0.005820 0.001336
8.83962 4.00393 2.25454 -0.009763 -0.000486 0.009656
7.76754 4.68014 2.84154 -0.012907 0.006916 0.000963
7.63504 4.72499 4.22725 0.000975 -0.008373 -0.008921
8.58252 4.07544 5.03138 -0.006649 0.006909 0.003369
9.64932 3.39624 4.45660 -0.012251 0.005393 -0.004022
5.39493 5.34268 5.38541 0.002100 0.022428 0.009143
5.11962 6.48004 6.33635 -0.012988 0.001187 0.003449
6.22964 7.33326 6.33175 -0.011132 0.001642 0.001684
7.17156 6.85075 5.30123 -0.010775 0.004175 0.003858
6.38088 8.40542 7.20703 -0.006274 0.010587 0.005550
5.31362 8.60575 8.07023 0.014758 -0.008180 -0.014644
4.15880 7.82191 8.02623 -0.002147 0.003400 0.006666
4.02831 6.72723 7.16973 0.012629 -0.006339 -0.017624
3.16184 8.43573 8.94743 0.001570 -0.010328 -0.009734
5.11876 9.69786 9.05171 0.005511 0.004880 0.003064
3.05870 10.71913 10.02641 -0.016426 0.008850 0.007436
1.69684 10.87561 9.74764 -0.001313 0.003409 -0.001223
1.02899 12.04446 10.09993 -0.015432 -0.004121 -0.006109
1.73366 13.11978 10.64704 0.015819 -0.014188 0.003440
3.06110 12.92079 11.04033 0.002802 0.004992 0.005131
3.71686 11.72304 10.75653 0.000560 0.014501 0.010408
1.50215 3.63554 10.04833 0.015436 -0.003915 0.007769
0.10310 3.05964 10.21249 -0.019390 0.001429 0.027792
12.57369 3.57931 9.22714 0.014769 -0.003785 0.003857
12.96857 4.27568 8.13668 -0.002040 0.008386 -0.012195
0.90569 4.49662 7.84956 -0.003446 -0.000961 -0.016442
1.86520 4.16242 8.74227 -0.000778 -0.003632 -0.017650
11.07494 5.82765 7.92322 0.010170 0.013092 -0.022305
10.86530 6.95038 7.00613 -0.005715 -0.003269 0.008188
11.50726 6.66415 5.79261 0.014816 -0.007663 -0.014476
12.29540 5.41958 5.98050 -0.004379 0.005355 -0.004513
11.38254 7.49126 4.67867 -0.004898 -0.007808 0.005819
10.62664 8.63849 4.89738 0.005120 -0.004452 -0.002852
10.10697 8.97000 6.15048 -0.006083 -0.003336 0.023224
10.18468 8.13309 7.25089 -0.005204 0.008347 -0.011406
9.33249 10.21930 6.03096 0.023934 -0.024637 -0.025404
10.09608 9.62656 3.92264 0.000922 -0.000628 -0.016559
8.61123 11.65160 4.15100 -0.006781 0.002307 -0.011799
7.81475 11.53595 3.00813 -0.005330 0.007812 -0.002188
7.01913 12.60513 2.59688 -0.001976 0.012383 -0.004512
7.02307 0.39044 3.34126 0.014527 -0.008977 0.011685
7.86158 0.51756 4.45438 0.002810 -0.002229 -0.003379
8.65734 12.86199 4.85360 -0.003003 0.008410 0.006226
5.57538 1.74249 1.94026 0.001938 0.007275 0.012567
4.38665 2.47005 2.04342 -0.011240 0.004255 0.012332
3.73999 2.86990 0.87684 -0.000764 0.002137 0.011902
4.26033 2.53961 13.09310 -0.003492 0.002018 -0.005812
5.44714 1.81216 13.01440 0.005963 -0.008174 0.000098
6.12483 1.42102 0.69744 0.005851 -0.010471 -0.003906
12.04785 6.84203 10.96124 -0.006822 -0.011423 0.000167
3.40028 8.43506 1.83174 -0.004171 0.000704 0.003685
6.19667 2.14181 8.83658 0.000462 -0.002053 0.003837
8.40059 7.42606 12.37882 0.000890 0.002703 -0.003745
13.40626 12.94959 4.39539 0.008823 0.004855 -0.012053
12.28414 1.04915 10.90187 0.002321 0.005329 -0.003312
6.70457 5.60019 4.87762 0.018413 -0.009409 -0.015020
3.76383 9.59904 9.49087 -0.006752 -0.012624 0.000112
12.04319 4.99281 7.32891 0.008407 -0.004390 -0.003457
9.30731 10.53503 4.66932 -0.003771 0.010483 0.010847
3.77526 11.03366 6.71984 0.010072 0.010360 -0.003953
12.15052 4.83028 12.12771 -0.006860 -0.008677 0.004719
12.53686 8.93176 10.06521 -0.004659 -0.001484 -0.004615
3.09168 6.18938 2.44445 -0.011173 0.005816 -0.003089
3.33913 10.43063 0.59232 -0.000947 -0.011728 -0.002641
12.28389 11.43055 12.63195 0.031988 0.022729 0.002066
7.74140 1.02875 10.21342 -0.002041 0.000788 0.014103
4.81953 3.82059 7.96711 0.011848 -0.000995 0.010230
9.74929 5.72562 13.30459 0.008540 0.005134 0.007698
6.48960 8.40947 11.41466 -0.001042 0.005830 -0.010839
10.93981 2.75664 2.61669 0.002068 -0.002349 0.000309
11.95199 11.22768 5.04301 -0.004675 -0.005281 -0.005608
1.53269 1.26239 4.58656 -0.005913 -0.014397 0.008977
10.33865 13.27201 10.28969 -0.007127 0.001260 0.008221
2.26913 3.71992 11.01426 -0.003624 -0.001262 -0.012409
1.23510 1.00431 10.85110 -0.005005 0.027840 0.007702
4.69706 4.39367 5.09599 -0.017756 -0.021269 -0.009737
8.16695 7.41203 4.86470 0.009438 0.003044 -0.011687
2.02592 8.02996 9.16453 -0.009097 -0.001635 0.001458
5.93020 10.53922 9.39101 -0.008219 0.000038 -0.004681
6.19771 1.46253 3.14419 -0.008521 0.015251 -0.005361
10.52577 5.62542 9.00453 -0.014917 -0.009831 0.018774
13.04436 4.85399 5.20329 -0.011565 0.007812 -0.000844
8.78018 10.83582 6.93843 -0.018157 0.017074 0.021477
10.23933 9.65189 2.71500 0.001166 -0.002941 0.011713
1.35435 9.85762 11.91251 0.000736 -0.003398 -0.000382
1.02340 5.22156 0.48181 -0.003239 0.004530 -0.001595
5.23355 10.30142 2.41762 0.004638 0.003224 -0.006361
5.38425 11.56117 4.55290 0.006305 0.002156 -0.002612
2.19606 9.15980 6.17933 0.002639 0.007316 0.002995
2.05745 7.89079 4.04512 -0.009818 -0.000442 0.007350
6.49090 11.49454 6.69940 0.005430 0.002056 -0.000842
7.52173 0.08033 7.70671 0.018349 -0.005642 0.008203
3.62050 1.72730 8.50894 -0.020709 0.010991 0.020279
2.58261 13.08297 7.51375 -0.009945 -0.001820 -0.001541
5.38274 6.18563 9.68592 0.002758 0.008484 -0.004440
8.92071 3.28090 11.88886 0.004366 -0.002020 0.003958
10.28495 7.67936 0.79245 -0.000188 -0.001762 0.009084
12.04289 9.40314 0.85034 -0.003319 -0.005215 -0.003801
10.18166 11.43590 11.01620 0.008278 -0.007358 -0.001775
8.43127 9.70167 10.92262 0.009820 0.003657 0.001233
1.27735 11.79381 0.10395 -0.005121 0.002026 0.003607
1.83378 12.47600 2.42827 -0.006276 -0.005755 -0.004783
11.09827 13.00872 3.24328 -0.003870 0.000681 0.006104
10.54376 12.22871 0.96720 0.001017 0.001407 0.000576
1.50094 1.81546 7.61839 0.014706 0.007214 0.001086
10.91929 12.17516 7.69569 0.009260 0.005054 0.000817
9.80853 1.09923 11.94325 -0.000303 -0.003892 -0.002951
9.16787 1.86738 0.71954 -0.007497 0.000664 -0.002329
13.29088 2.66242 1.64603 0.004853 0.004815 0.004021
0.48824 1.84109 12.88594 0.001751 0.001478 0.002445
8.97265 4.03878 1.17734 0.001336 -0.000216 -0.015113
7.04803 5.20957 2.21487 0.002398 -0.006239 -0.000323
8.48907 4.12728 6.11875 0.000376 -0.001017 -0.004638
10.40029 2.89774 5.07113 0.004650 0.001469 0.002695
7.25631 9.05488 7.21943 -0.011202 -0.005256 -0.002136
3.13164 6.11221 7.14872 -0.001144 -0.004261 -0.002165
1.12305 10.07586 9.28709 -0.005366 -0.000516 -0.007007
13.43102 12.07204 9.93534 0.003329 -0.003234 -0.000765
3.58834 0.31824 11.56003 -0.003260 -0.008986 -0.004301
4.75489 11.59798 11.05226 -0.002488 0.006531 0.005883
13.24715 3.35860 11.22461 0.011570 -0.006426 -0.023044
11.51792 3.41727 9.43781 -0.005082 -0.006758 0.005078
1.17435 4.96263 6.90076 -0.003742 -0.007400 0.007678
2.91738 4.37526 8.55780 0.002589 -0.002557 -0.006990
11.81465 7.24303 3.70855 -0.004476 -0.002092 0.004684
9.73674 8.37802 8.21412 -0.002145 -0.000266 0.003840
7.79416 10.59669 2.45683 -0.005733 -0.010767 -0.007408
6.36377 12.48931 1.73518 -0.002151 -0.003842 -0.003098
7.84726 1.45387 5.00790 -0.004344 0.003570 -0.002000
9.28934 12.95551 5.73438 -0.002239 0.010521 0.004307
4.00104 2.72650 3.03143 0.010236 -0.003603 -0.003288
2.82035 3.45203 0.95213 -0.000354 0.002805 0.006774
5.86327 1.52864 12.04786 -0.000111 -0.005854 -0.006430
7.06327 0.87380 0.62089 0.002143 -0.004272 -0.000547
11.26757 6.58906 10.34711 -0.011872 -0.004208 -0.009250
3.73703 2.85484 12.19255 -0.001039 -0.001845 0.005490
-----------------------------------------------------------------------------------
total drift: -0.024361 -0.024187 0.009595
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4256416605 eV
energy without entropy= -1428.4734998304 energy(sigma->0) = -1428.44159438
d Force = 0.4064572E-04[-0.154E-03, 0.235E-03] d Energy = 0.7454515E-04-0.339E-04
d Force =-0.7602239E+00[-0.760E+00,-0.761E+00] d Ewald =-0.7602238E+00-0.154E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.8277906E-04 (-0.5481256E-02)
number of electron 692.0000010 magnetization
augmentation part 29.5179351 magnetization
free energy = -0.142842555965E+04 energy without entropy= -0.142847343112E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) :-0.8475823E-04 (-0.1116803E-03)
number of electron 692.0000010 magnetization
augmentation part 29.5181498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9550
0.9550
free energy = -0.142842564441E+04 energy without entropy= -0.142847354537E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 772
total energy-change (2. order) : 0.7708237E-05 (-0.2550518E-05)
number of electron 692.0000010 magnetization
augmentation part 29.5181498 magnetization
free energy = -0.142842563670E+04 energy without entropy= -0.142847353845E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1065 2 -55.1917 3 -55.2096 4 -57.1272 5 -55.0485
6 -55.2584 7 -55.2734 8 -55.1591 9 -57.1946 10 -57.2190
11 -55.3143 12 -54.3939 13 -54.2774 14 -55.8286 15 -54.3337
16 -54.4471 17 -55.6404 18 -54.2223 19 -54.3170 20 -55.3580
21 -54.3729 22 -54.2086 23 -57.3765 24 -55.4888 25 -55.4847
26 -57.4218 27 -55.3895 28 -55.4969 29 -55.4599 30 -55.3078
31 -57.3534 32 -57.4056 33 -55.2724 34 -54.0747 35 -54.0280
36 -55.3917 37 -53.8429 38 -54.1048 39 -55.5357 40 -54.1046
41 -54.2709 42 -55.2181 43 -54.2285 44 -54.0855 45 -57.2688
46 -55.2922 47 -55.3728 48 -57.2584 49 -55.2386 50 -55.4469
51 -55.2123 52 -55.1603 53 -56.9044 54 -57.4636 55 -55.3344
56 -54.1623 57 -54.2513 58 -55.6573 59 -54.1374 60 -54.2327
61 -55.9372 62 -54.3384 63 -54.5170 64 -55.3609 65 -54.6274
66 -54.4708 67 -57.1758 68 -55.3472 69 -55.3486 70 -57.2392
71 -55.1935 72 -55.2947 73 -55.3382 74 -55.2712 75 -57.2827
76 -57.1304 77 -55.2634 78 -54.1301 79 -54.1837 80 -55.7116
81 -54.0943 82 -54.1452 83 -56.4179 84 -54.9909 85 -54.9787
86 -56.0021 87 -55.1505 88 -54.5909 89 -57.8300 90 -55.5568
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96 -55.3590 97 -57.3073 98 -57.2505 99 -55.3975 100 -54.4945
101 -54.3812 102 -55.8145 103 -54.2644 104 -54.4739 105 -55.4135
106 -53.7398 107 -53.8040 108 -53.6032 109 -53.9315 110 -54.0011
111 -70.2301 112 -70.5683 113 -70.8591 114 -70.8208 115 -70.6509
116 -70.5352 117 -70.5527 118 -70.6552 119 -71.1477 120 -70.7571
121 -77.2240 122 -75.8026 123 -75.7732 124 -75.8970 125 -75.9577
126 -76.8267 127 -76.0524 128 -76.1413 129 -76.0990 130 -76.1120
131 -77.2619 132 -76.0490 133 -75.8921 134 -75.4879 135 -75.7249
136 -77.1691 137 -75.8086 138 -75.9794 139 -75.9729 140 -75.8399
141 -77.0812 142 -76.6600 143 -76.4049 144 -76.0283 145 -75.9401
146 -37.9092 147 -38.0671 148 -37.5794 149 -37.5942 150 -37.7175
151 -37.7271 152 -37.4496 153 -37.4737 154 -37.7281 155 -37.6180
156 -38.3702 157 -38.1733 158 -37.2375 159 -37.3677 160 -36.9231
161 -37.2425 162 -37.2924 163 -37.3790 164 -37.5381 165 -37.3980
166 -38.2521 167 -38.0738 168 -37.2004 169 -37.6810 170 -37.3749
171 -37.3990 172 -37.5812 173 -37.6798 174 -37.9929 175 -37.8299
176 -38.1364 177 -38.2273 178 -37.2352 179 -37.6374 180 -37.3280
181 -37.1581 182 -37.8278 183 -38.0691 184 -38.1470 185 -37.7149
186 -38.2900 187 -38.3280 188 -37.6623 189 -37.6954 190 -37.5524
191 -37.7704 192 -36.8244 193 -36.9993 194 -37.2911 195 -37.5326
196 -39.8130 197 -36.7695
E-fermi : -0.3418 XC(G=0): -7.3936 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6611 2.00000
3 -22.6188 2.00000
4 -22.5852 2.00000
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346 -0.4795 1.91163
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351 1.0726 -0.00000
352 1.1904 -0.00000
353 1.6535 -0.00000
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355 1.8234 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.303 0.005 -0.004 8.418 -0.008 0.005
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.004 0.002 -4.287 0.005 -0.004 8.393
0.004 0.006 8.418 -0.008 0.005 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.005 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.450 -0.028 -0.317 -0.105 -0.003 -0.071
-4.358 2.232 0.284 0.050 0.243 0.067 0.002 0.046
-0.450 0.284 1.881 -0.203 0.251 0.203 -0.040 0.036
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-0.071 0.046 0.036 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3859.62692 -62.07788 -2944.04496 -188.31530 2254.87300 1115.36605
Hartree 5948.63606 9560.06265 6526.89026 -323.07787 1151.70585 204.64061
E(xc) -2772.90421 -2775.06903 -2772.41026 1.06556 5.77827 4.88367
Local -10726.90266-18233.15949-12276.81955 540.05357 -3335.23662 -1240.18428
n-local -1260.28338 -1259.02291 -1258.65880 -8.18235 -0.11958 -5.08717
augment 137.01413 139.31157 140.79805 -0.41647 2.29545 0.21243
Kinetic 11610.89175 11711.85116 11662.54319 -19.80650 -80.36793 -75.74678
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.3576883 -13.2863641 -16.8845271 1.3206561 -1.0715691 4.0845401
in kB -12.0929208 -8.7522430 -11.1224924 0.8699673 -0.7058841 2.6906449
external PRESSURE = -10.6558854 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.901E+01 0.589E+01 0.607E+02 0.329E-11 -.711E-13 -.799E-12 -.903E+01 -.593E+01 -.607E+02 0.173E-02 0.154E-01 0.152E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58228 5.94839 11.87992 0.000896 0.021087 -0.000230
0.28287 6.64070 12.47424 0.008080 0.000626 0.008080
0.37848 7.91222 11.89050 0.005053 -0.004816 0.006871
12.77074 8.03026 10.85802 0.012064 -0.007292 0.017401
1.30866 8.85074 12.32210 -0.000303 0.005398 -0.002259
2.12201 8.43347 13.36881 -0.010670 -0.022726 -0.005001
2.04056 7.15175 0.46215 0.001944 0.012593 -0.000909
1.12378 6.20494 0.02222 -0.002214 -0.013115 0.009435
2.89370 7.11860 1.67684 0.008817 -0.013599 0.027093
3.02313 9.25973 0.73529 0.020109 0.013267 0.024043
3.65521 9.01225 3.10655 -0.001969 0.010004 0.016169
4.59167 10.03335 3.25393 -0.000780 -0.002534 -0.009647
4.67287 10.74389 4.45252 -0.002051 -0.006899 -0.003346
3.81285 10.41098 5.49694 0.006602 0.013671 0.018043
2.87893 9.37685 5.35743 -0.003458 -0.004635 0.000104
2.80044 8.67838 4.16691 0.002313 -0.005053 -0.026856
4.46320 12.20375 7.02275 -0.014599 -0.014549 0.002397
5.85179 12.30176 7.04995 -0.010653 -0.026268 -0.017190
6.43825 0.02457 7.62342 -0.014472 0.017157 0.005844
5.63161 1.03299 8.15173 0.008411 0.007523 0.013241
4.23864 0.94201 8.08272 0.031596 -0.015394 -0.008016
3.65988 13.22521 7.51593 0.001194 -0.001535 -0.005775
7.17609 2.04895 9.86083 -0.011061 0.000561 -0.011158
7.29691 3.41905 10.42984 0.004760 -0.007974 0.003908
6.34639 4.23655 9.81055 -0.001174 -0.016049 -0.010060
5.66848 3.44244 8.76381 -0.008124 0.015852 -0.006059
6.14028 5.56638 10.16286 0.014849 0.005163 0.014204
7.00718 6.04615 11.13675 -0.013394 -0.004403 -0.009685
7.98045 5.23690 11.72868 0.006225 0.013728 0.015991
8.14898 3.89195 11.42118 -0.007809 0.009068 0.006575
8.83297 6.08894 12.58514 -0.013237 -0.021289 -0.016805
7.20007 7.43804 11.62388 0.012167 -0.002112 0.001907
9.27014 8.54014 12.55933 0.004632 0.007729 0.001619
10.27174 8.48163 0.06312 0.009731 0.008939 -0.003824
11.27059 9.44536 0.08367 0.002360 -0.016623 0.028686
11.25081 10.49183 12.63697 -0.012989 -0.015389 -0.008992
10.22007 10.59311 11.70340 -0.017256 0.006773 -0.011641
9.23098 9.61556 11.65807 0.010242 0.024250 -0.016711
12.61020 11.92322 0.41915 -0.002537 -0.001946 -0.012354
0.47816 12.05123 0.79851 0.004773 -0.005618 -0.005616
0.79279 12.44290 2.10573 0.025395 0.004784 0.007171
13.23068 12.73942 2.99596 -0.000289 -0.004453 0.004267
11.89799 12.71771 2.56253 0.001207 0.004590 -0.001156
11.58272 12.29622 1.28770 0.007194 -0.002258 -0.002709
12.56618 12.25780 5.28637 -0.001428 0.008669 0.009009
12.61816 12.97143 6.56712 -0.005661 -0.003785 0.004179
0.20904 0.47920 6.50809 0.005773 -0.002344 -0.016890
0.69700 0.53067 5.08499 0.026554 0.019014 0.005218
0.63176 1.16150 7.64573 -0.010726 -0.003893 -0.009022
13.32799 0.96126 8.79153 -0.003288 -0.003258 0.022837
12.15728 0.20843 8.76023 0.008081 0.008070 -0.007272
11.78887 12.83509 7.66865 -0.012271 -0.009678 -0.011350
11.45627 0.31893 10.05025 -0.008088 -0.005337 -0.013465
0.05402 1.48547 10.20818 0.008702 0.005016 -0.019182
11.92521 1.46399 12.21772 0.002909 0.006698 0.013730
10.57624 1.47213 12.61871 0.004756 -0.002878 -0.000208
10.21424 1.91264 0.41976 0.005654 -0.004575 -0.012959
11.18678 2.37989 1.30480 0.000316 0.000452 -0.000616
12.53130 2.34761 0.92911 -0.004411 -0.001450 -0.005646
12.90149 1.88081 13.14217 0.002749 -0.002550 -0.002493
9.78950 3.36875 3.06099 0.010576 -0.005871 0.005397
8.83950 4.00384 2.25449 -0.009761 -0.000334 0.010473
7.76736 4.68005 2.84135 -0.012622 0.007852 0.002137
7.63491 4.72505 4.22704 -0.000395 -0.009650 -0.008829
8.58240 4.07557 5.03121 -0.006544 0.007570 0.005016
9.64925 3.39636 4.45653 -0.013708 0.006114 -0.004521
5.39473 5.34266 5.38503 0.003628 0.030743 0.015656
5.11936 6.48006 6.33606 -0.012847 -0.000477 0.003521
6.22941 7.33321 6.33141 -0.011365 0.004637 0.004422
7.17139 6.85075 5.30088 -0.015013 0.003076 0.007038
6.38063 8.40536 7.20684 -0.006254 0.008643 0.003541
5.31338 8.60563 8.07013 0.016149 -0.007198 -0.015195
4.15857 7.82179 8.02616 -0.001385 0.001357 0.005298
4.02807 6.72711 7.16958 0.014425 -0.004187 -0.017512
3.16162 8.43548 8.94747 0.004444 -0.010462 -0.012013
5.11848 9.69771 9.05169 0.008752 0.004321 0.001850
3.05861 10.71874 10.02637 -0.022699 0.013855 0.008947
1.69671 10.87541 9.74760 0.001079 0.006313 0.000132
1.02908 12.04443 10.09994 -0.019578 -0.006438 -0.008164
1.73361 13.11977 10.64715 0.021769 -0.018879 0.002878
3.06103 12.92044 11.04054 0.002442 0.004077 0.003240
3.71667 11.72253 10.75660 0.002094 0.020580 0.013414
1.50219 3.63554 10.04796 0.018938 -0.005397 0.014636
0.10320 3.05965 10.21228 -0.022109 0.002887 0.032288
12.57365 3.57938 9.22701 0.017793 -0.006719 0.006991
12.96852 4.27559 8.13649 -0.003543 0.011209 -0.014290
0.90561 4.49637 7.84920 -0.001762 0.000217 -0.017463
1.86518 4.16209 8.74184 0.002159 -0.001906 -0.018996
11.07479 5.82762 7.92328 0.014219 0.015827 -0.031053
10.86508 6.95031 7.00604 -0.008018 -0.000162 0.010610
11.50687 6.66412 5.79249 0.018932 -0.009706 -0.016694
12.29510 5.41947 5.98040 -0.003340 0.007590 -0.007453
11.38221 7.49128 4.67850 -0.005941 -0.007705 0.008507
10.62634 8.63857 4.89724 0.007839 -0.007593 0.000208
10.10674 8.96999 6.15035 -0.007412 -0.002204 0.028570
10.18446 8.13309 7.25085 -0.003797 0.006925 -0.014299
9.33227 10.21949 6.03105 0.033551 -0.036863 -0.033679
10.09588 9.62675 3.92272 0.002323 -0.001236 -0.022320
8.61120 11.65166 4.15113 -0.009763 0.002791 -0.017112
7.81471 11.53600 3.00822 -0.005075 0.012819 0.001220
7.01914 12.60524 2.59710 -0.005444 0.013260 -0.009191
7.02296 0.39071 3.34125 0.019411 -0.012549 0.016228
7.86143 0.51777 4.45440 0.005403 -0.002858 -0.001357
8.65722 12.86206 4.85356 -0.002667 0.013697 0.010387
5.57545 1.74259 1.94022 0.000708 0.008785 0.015961
4.38683 2.47027 2.04347 -0.016232 0.006062 0.012783
3.73996 2.87002 0.87693 -0.001874 0.002819 0.013157
4.26016 2.53955 13.09318 -0.006660 0.003858 -0.005996
5.44687 1.81209 13.01447 0.010332 -0.009782 -0.001296
6.12478 1.42101 0.69746 0.003287 -0.009364 -0.006755
12.04769 6.84189 10.96149 -0.007839 -0.012399 -0.002343
3.40007 8.43482 1.83186 -0.004584 0.001755 -0.001147
6.19667 2.14182 8.83693 0.000415 -0.001630 0.002306
8.40084 7.42634 12.37875 -0.002661 -0.000125 -0.003562
13.40664 12.94956 4.39535 0.007271 0.005166 -0.013285
12.28430 1.04920 10.90182 -0.000414 0.004169 -0.000327
6.70423 5.60015 4.87731 0.028127 -0.006296 -0.015830
3.76360 9.59880 9.49088 -0.003576 -0.014370 -0.001043
12.04310 4.99287 7.32881 0.009548 -0.007209 -0.000578
9.30723 10.53512 4.66935 -0.005502 0.013391 0.014257
3.77517 11.03372 6.71985 0.014342 0.017194 -0.001717
12.15028 4.83001 12.12788 -0.007051 -0.010777 0.004150
12.53681 8.93149 10.06513 -0.004812 0.001215 -0.005376
3.09166 6.18911 2.44468 -0.013119 0.010222 -0.007883
3.33949 10.43022 0.59212 -0.004832 -0.010693 -0.002910
12.28435 11.43053 12.63184 0.031328 0.025398 0.006546
7.74106 1.02881 10.21417 0.001374 -0.002531 0.010828
4.81989 3.82070 7.96687 0.014136 -0.004148 0.016107
9.74924 5.72581 13.30493 0.009092 0.005471 0.005941
6.48985 8.40978 11.41452 -0.002367 0.005366 -0.010078
10.93974 2.75658 2.61676 0.002755 -0.002158 -0.001296
11.95209 11.22787 5.04286 -0.006820 -0.009242 -0.006031
1.53334 1.26219 4.58667 -0.015817 -0.018999 0.011313
10.33871 13.27221 10.28950 -0.008927 0.000103 0.011111
2.26933 3.72002 11.01389 -0.008720 -0.002078 -0.015679
1.23520 1.00427 10.85108 -0.006249 0.029553 0.008620
4.69684 4.39382 5.09575 -0.022553 -0.031923 -0.011854
8.16676 7.41207 4.86442 0.010858 0.001990 -0.010963
2.02578 8.02953 9.16454 -0.010301 0.001672 0.002761
5.92997 10.53905 9.39096 -0.009128 -0.000181 -0.004717
6.19783 1.46287 3.14422 -0.010738 0.011805 -0.009429
10.52577 5.62548 9.00455 -0.017773 -0.011924 0.024173
13.04400 4.85387 5.20305 -0.011535 0.009622 0.002780
8.78024 10.83586 6.93853 -0.024503 0.024091 0.028345
10.23924 9.65224 2.71505 0.001244 -0.005053 0.013442
1.35438 9.85717 11.91234 0.001151 -0.002989 0.000030
1.02310 5.22139 0.48218 -0.003340 0.005783 -0.002708
5.23359 10.30108 2.41773 0.004208 0.003629 -0.005432
5.38430 11.56102 4.55283 0.009011 0.005521 -0.002087
2.19603 9.16019 6.17923 -0.000462 0.006593 0.007015
2.05728 7.89089 4.04532 -0.009636 0.000350 0.008149
6.49090 11.49468 6.69945 0.005205 0.003597 -0.000304
7.52162 0.08034 7.70697 0.024808 -0.004924 0.009074
3.62069 1.72728 8.50934 -0.024199 0.015115 0.022701
2.58284 13.08310 7.51402 -0.012531 -0.002095 -0.001544
5.38299 6.18570 9.68556 0.002237 0.010188 -0.004567
8.92041 3.28110 11.88961 0.004818 -0.003629 0.003743
10.28491 7.67962 0.79245 0.000099 -0.002347 0.010564
12.04277 9.40341 0.85049 -0.003334 -0.005347 -0.004227
10.18229 11.43591 11.01591 0.008220 -0.009056 -0.000668
8.43195 9.70181 10.92217 0.010088 0.003011 0.002725
1.27796 11.79379 0.10389 -0.007474 0.002613 0.005108
1.83432 12.47607 2.42823 -0.010125 -0.006131 -0.005677
11.09877 13.00886 3.24315 -0.004943 0.000863 0.006780
10.54433 12.22888 0.96705 -0.000249 0.001439 0.000473
1.50128 1.81520 7.61848 0.015603 0.007838 0.001431
10.91920 12.17542 7.69541 0.011083 0.006439 0.001315
9.80871 1.09917 11.94321 -0.001106 -0.003879 -0.002672
9.16806 1.86714 0.71955 -0.010396 0.000771 -0.001474
13.29092 2.66239 1.64602 0.006009 0.005495 0.005418
0.48834 1.84115 12.88601 0.000786 0.001608 0.002586
8.97251 4.03859 1.17740 0.001740 -0.000126 -0.018934
7.04784 5.20946 2.21466 0.002950 -0.006840 -0.000285
8.48893 4.12762 6.11861 0.000605 -0.001542 -0.005866
10.40017 2.89802 5.07120 0.005359 0.000933 0.002563
7.25618 9.05474 7.21914 -0.012688 -0.005462 -0.001420
3.13133 6.11216 7.14863 -0.000213 -0.004285 -0.002485
1.12284 10.07572 9.28706 -0.005938 -0.000287 -0.007230
13.43110 12.07209 9.93520 0.004190 -0.003246 -0.000629
3.58835 0.31780 11.56036 -0.003032 -0.009839 -0.004628
4.75464 11.59750 11.05257 -0.002723 0.006185 0.005257
13.24724 3.35868 11.22453 0.012945 -0.007267 -0.026291
11.51795 3.41747 9.43793 -0.006597 -0.006822 0.004899
1.17429 4.96225 6.90026 -0.004656 -0.008367 0.009801
2.91744 4.37480 8.55720 0.000584 -0.002951 -0.006513
11.81418 7.24303 3.70834 -0.003775 -0.002433 0.004436
9.73651 8.37792 8.21410 -0.002140 0.000383 0.003843
7.79402 10.59684 2.45700 -0.005832 -0.013944 -0.009646
6.36372 12.48950 1.73539 -0.001425 -0.004613 -0.002669
7.84719 1.45417 5.00799 -0.004101 -0.000175 -0.003809
9.28916 12.95570 5.73444 -0.002910 0.010106 0.002848
4.00123 2.72699 3.03151 0.012012 -0.004924 -0.005615
2.82029 3.45228 0.95224 0.002375 0.001028 0.006840
5.86294 1.52850 12.04790 -0.000478 -0.005810 -0.005699
7.06312 0.87377 0.62083 0.004042 -0.005256 -0.000801
11.26749 6.58887 10.34728 -0.011865 -0.004040 -0.009277
3.73667 2.85466 12.19266 -0.000272 -0.002060 0.005681
-----------------------------------------------------------------------------------
total drift: -0.020410 -0.027297 0.017468
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4256367027 eV
energy without entropy= -1428.4735384520 energy(sigma->0) = -1428.44160395
d Force = 0.2139736E-04[-0.341E-04, 0.769E-04] d Energy =-0.4957852E-05 0.264E-04
d Force = 0.3799325E+00[ 0.380E+00, 0.380E+00] d Ewald = 0.3799316E+00 0.893E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1260883E-03 (-0.7023462E-02)
number of electron 692.0000011 magnetization
augmentation part 29.5176552 magnetization
free energy = -0.142842577050E+04 energy without entropy= -0.142847364911E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 980
total energy-change (2. order) :-0.1082284E-03 (-0.1414208E-03)
number of electron 692.0000011 magnetization
augmentation part 29.5178586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0033
1.0033
free energy = -0.142842587873E+04 energy without entropy= -0.142847379161E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) : 0.7340976E-05 (-0.3438481E-05)
number of electron 692.0000011 magnetization
augmentation part 29.5178586 magnetization
free energy = -0.142842587139E+04 energy without entropy= -0.142847378046E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1064 2 -55.1919 3 -55.2098 4 -57.1273 5 -55.0485
6 -55.2585 7 -55.2736 8 -55.1593 9 -57.1949 10 -57.2189
11 -55.3138 12 -54.3935 13 -54.2769 14 -55.8283 15 -54.3328
16 -54.4466 17 -55.6404 18 -54.2222 19 -54.3168 20 -55.3577
21 -54.3728 22 -54.2084 23 -57.3763 24 -55.4886 25 -55.4848
26 -57.4221 27 -55.3894 28 -55.4969 29 -55.4601 30 -55.3078
31 -57.3535 32 -57.4057 33 -55.2726 34 -54.0748 35 -54.0281
36 -55.3918 37 -53.8432 38 -54.1051 39 -55.5358 40 -54.1047
41 -54.2710 42 -55.2182 43 -54.2286 44 -54.0855 45 -57.2685
46 -55.2923 47 -55.3727 48 -57.2588 49 -55.2386 50 -55.4468
51 -55.2124 52 -55.1604 53 -56.9043 54 -57.4636 55 -55.3344
56 -54.1622 57 -54.2513 58 -55.6575 59 -54.1375 60 -54.2327
61 -55.9372 62 -54.3382 63 -54.5168 64 -55.3609 65 -54.6272
66 -54.4707 67 -57.1752 68 -55.3472 69 -55.3488 70 -57.2392
71 -55.1934 72 -55.2946 73 -55.3382 74 -55.2713 75 -57.2827
76 -57.1304 77 -55.2634 78 -54.1302 79 -54.1838 80 -55.7117
81 -54.0944 82 -54.1453 83 -56.4180 84 -54.9907 85 -54.9787
86 -56.0023 87 -55.1504 88 -54.5910 89 -57.8300 90 -55.5571
91 -55.5675 92 -57.6813 93 -55.3748 94 -55.4002 95 -55.3793
96 -55.3592 97 -57.3068 98 -57.2510 99 -55.3978 100 -54.4947
101 -54.3813 102 -55.8144 103 -54.2646 104 -54.4739 105 -55.4136
106 -53.7397 107 -53.8041 108 -53.6032 109 -53.9314 110 -54.0011
111 -70.2299 112 -70.5671 113 -70.8589 114 -70.8217 115 -70.6504
116 -70.5349 117 -70.5530 118 -70.6554 119 -71.1485 120 -70.7583
121 -77.2244 122 -75.8022 123 -75.7734 124 -75.8977 125 -75.9582
126 -76.8273 127 -76.0521 128 -76.1417 129 -76.0986 130 -76.1118
131 -77.2627 132 -76.0487 133 -75.8927 134 -75.4879 135 -75.7254
136 -77.1695 137 -75.8073 138 -75.9793 139 -75.9728 140 -75.8402
141 -77.0816 142 -76.6594 143 -76.4049 144 -76.0267 145 -75.9411
146 -37.9095 147 -38.0680 148 -37.5784 149 -37.5945 150 -37.7183
151 -37.7265 152 -37.4498 153 -37.4739 154 -37.7272 155 -37.6178
156 -38.3696 157 -38.1729 158 -37.2372 159 -37.3686 160 -36.9237
161 -37.2428 162 -37.2927 163 -37.3799 164 -37.5382 165 -37.3979
166 -38.2511 167 -38.0743 168 -37.2000 169 -37.6809 170 -37.3749
171 -37.3990 172 -37.5807 173 -37.6807 174 -37.9930 175 -37.8291
176 -38.1364 177 -38.2264 178 -37.2349 179 -37.6380 180 -37.3283
181 -37.1579 182 -37.8291 183 -38.0683 184 -38.1475 185 -37.7146
186 -38.2898 187 -38.3273 188 -37.6624 189 -37.6950 190 -37.5513
191 -37.7699 192 -36.8247 193 -36.9988 194 -37.2906 195 -37.5335
196 -39.8124 197 -36.7701
E-fermi : -0.3419 XC(G=0): -7.3936 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9525 2.00000
2 -22.6613 2.00000
3 -22.6195 2.00000
4 -22.5862 2.00000
5 -22.5792 2.00000
6 -22.5324 2.00000
7 -22.5116 2.00000
8 -22.4953 2.00000
9 -22.4237 2.00000
10 -22.3997 2.00000
11 -22.3589 2.00000
12 -22.3505 2.00000
13 -22.3124 2.00000
14 -22.2517 2.00000
15 -22.1843 2.00000
16 -22.0542 2.00000
17 -22.0414 2.00000
18 -21.9363 2.00000
19 -21.8810 2.00000
20 -21.8473 2.00000
21 -21.8380 2.00000
22 -21.8185 2.00000
23 -21.7592 2.00000
24 -21.6990 2.00000
25 -21.4597 2.00000
26 -20.2427 2.00000
27 -19.9066 2.00000
28 -19.8466 2.00000
29 -19.8397 2.00000
30 -19.7361 2.00000
31 -19.6984 2.00000
32 -19.6825 2.00000
33 -19.6635 2.00000
34 -19.6226 2.00000
35 -19.3420 2.00000
36 -18.1245 2.00000
37 -18.0576 2.00000
38 -17.9318 2.00000
39 -17.8940 2.00000
40 -17.7048 2.00000
41 -17.2443 2.00000
42 -17.0903 2.00000
43 -17.0740 2.00000
44 -16.9311 2.00000
45 -16.8589 2.00000
46 -16.8019 2.00000
47 -16.7252 2.00000
48 -16.6469 2.00000
49 -16.5497 2.00000
50 -16.3561 2.00000
51 -15.9787 2.00000
52 -15.9088 2.00000
53 -15.8182 2.00000
54 -15.7095 2.00000
55 -15.5771 2.00000
56 -15.3202 2.00000
57 -15.2341 2.00000
58 -15.2080 2.00000
59 -15.0315 2.00000
60 -14.9631 2.00000
61 -14.9476 2.00000
62 -14.7392 2.00000
63 -14.7065 2.00000
64 -14.6774 2.00000
65 -14.3809 2.00000
66 -14.2884 2.00000
67 -14.2490 2.00000
68 -14.1810 2.00000
69 -14.1512 2.00000
70 -14.1321 2.00000
71 -14.0434 2.00000
72 -13.9863 2.00000
73 -13.9424 2.00000
74 -13.9290 2.00000
75 -13.8813 2.00000
76 -13.8204 2.00000
77 -13.6661 2.00000
78 -13.5932 2.00000
79 -13.4468 2.00000
80 -13.3365 2.00000
81 -12.9989 2.00000
82 -12.8739 2.00000
83 -12.8463 2.00000
84 -12.7407 2.00000
85 -12.6146 2.00000
86 -12.5254 2.00000
87 -12.5133 2.00000
88 -12.4575 2.00000
89 -12.4015 2.00000
90 -12.2416 2.00000
91 -12.1316 2.00000
92 -11.9626 2.00000
93 -11.9229 2.00000
94 -11.6977 2.00000
95 -11.6703 2.00000
96 -11.5743 2.00000
97 -11.4205 2.00000
98 -11.4048 2.00000
99 -11.2751 2.00000
100 -11.1651 2.00000
101 -11.1288 2.00000
102 -11.0262 2.00000
103 -10.9977 2.00000
104 -10.9550 2.00000
105 -10.9324 2.00000
106 -10.8547 2.00000
107 -10.7918 2.00000
108 -10.6455 2.00000
109 -10.6103 2.00000
110 -10.5250 2.00000
111 -10.5011 2.00000
112 -10.4825 2.00000
113 -10.3743 2.00000
114 -10.3327 2.00000
115 -10.2893 2.00000
116 -10.2296 2.00000
117 -10.2202 2.00000
118 -10.1587 2.00000
119 -10.1348 2.00000
120 -10.0571 2.00000
121 -10.0073 2.00000
122 -9.9603 2.00000
123 -9.8738 2.00000
124 -9.7520 2.00000
125 -9.6652 2.00000
126 -9.5261 2.00000
127 -9.4230 2.00000
128 -9.3727 2.00000
129 -9.2808 2.00000
130 -9.1707 2.00000
131 -9.1309 2.00000
132 -9.0703 2.00000
133 -9.0548 2.00000
134 -8.9974 2.00000
135 -8.9032 2.00000
136 -8.8127 2.00000
137 -8.7720 2.00000
138 -8.7553 2.00000
139 -8.7405 2.00000
140 -8.6614 2.00000
141 -8.6516 2.00000
142 -8.4231 2.00000
143 -8.3577 2.00000
144 -8.3056 2.00000
145 -8.2387 2.00000
146 -8.0977 2.00000
147 -8.0613 2.00000
148 -8.0330 2.00000
149 -7.9731 2.00000
150 -7.8633 2.00000
151 -7.8188 2.00000
152 -7.8014 2.00000
153 -7.7531 2.00000
154 -7.7406 2.00000
155 -7.6714 2.00000
156 -7.6248 2.00000
157 -7.5832 2.00000
158 -7.5268 2.00000
159 -7.4853 2.00000
160 -7.3800 2.00000
161 -7.3458 2.00000
162 -7.3010 2.00000
163 -7.2557 2.00000
164 -7.1703 2.00000
165 -7.1485 2.00000
166 -7.1125 2.00000
167 -7.0954 2.00000
168 -7.0765 2.00000
169 -7.0713 2.00000
170 -7.0587 2.00000
171 -7.0035 2.00000
172 -6.9827 2.00000
173 -6.9691 2.00000
174 -6.9590 2.00000
175 -6.9185 2.00000
176 -6.8877 2.00000
177 -6.8657 2.00000
178 -6.8447 2.00000
179 -6.8081 2.00000
180 -6.7764 2.00000
181 -6.7661 2.00000
182 -6.7485 2.00000
183 -6.6999 2.00000
184 -6.6921 2.00000
185 -6.6428 2.00000
186 -6.6365 2.00000
187 -6.6114 2.00000
188 -6.5907 2.00000
189 -6.5389 2.00000
190 -6.5258 2.00000
191 -6.4726 2.00000
192 -6.4327 2.00000
193 -6.4130 2.00000
194 -6.3901 2.00000
195 -6.3507 2.00000
196 -6.3342 2.00000
197 -6.3287 2.00000
198 -6.3124 2.00000
199 -6.2907 2.00000
200 -6.2454 2.00000
201 -6.2256 2.00000
202 -6.1831 2.00000
203 -6.1464 2.00000
204 -6.1336 2.00000
205 -6.1014 2.00000
206 -6.0745 2.00000
207 -6.0612 2.00000
208 -6.0554 2.00000
209 -6.0042 2.00000
210 -5.9815 2.00000
211 -5.9603 2.00000
212 -5.9495 2.00000
213 -5.9040 2.00000
214 -5.8956 2.00000
215 -5.8691 2.00000
216 -5.8614 2.00000
217 -5.8447 2.00000
218 -5.8187 2.00000
219 -5.8079 2.00000
220 -5.7775 2.00000
221 -5.7530 2.00000
222 -5.7243 2.00000
223 -5.7067 2.00000
224 -5.6631 2.00000
225 -5.6422 2.00000
226 -5.6329 2.00000
227 -5.5917 2.00000
228 -5.5725 2.00000
229 -5.5277 2.00000
230 -5.5021 2.00000
231 -5.4871 2.00000
232 -5.4709 2.00000
233 -5.4651 2.00000
234 -5.4143 2.00000
235 -5.4054 2.00000
236 -5.3513 2.00000
237 -5.3267 2.00000
238 -5.3079 2.00000
239 -5.2800 2.00000
240 -5.2573 2.00000
241 -5.2345 2.00000
242 -5.2080 2.00000
243 -5.1874 2.00000
244 -5.1566 2.00000
245 -5.1310 2.00000
246 -5.1259 2.00000
247 -5.0716 2.00000
248 -5.0545 2.00000
249 -5.0443 2.00000
250 -5.0299 2.00000
251 -5.0105 2.00000
252 -4.9615 2.00000
253 -4.9298 2.00000
254 -4.9179 2.00000
255 -4.8872 2.00000
256 -4.8659 2.00000
257 -4.8022 2.00000
258 -4.7897 2.00000
259 -4.7709 2.00000
260 -4.7364 2.00000
261 -4.7216 2.00000
262 -4.6825 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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0.011 0.015 0.005 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3860.17818 -63.78271 -2942.55308 -187.97208 2254.72690 1115.71579
Hartree 5948.15097 9559.06185 6527.61828 -322.93983 1151.74701 204.76856
E(xc) -2772.89872 -2775.06594 -2772.40019 1.06672 5.77768 4.88454
Local -10725.86461-18230.57686-12278.94766 539.59641 -3335.16945 -1240.61450
n-local -1260.27700 -1259.00792 -1258.65765 -8.18737 -0.11739 -5.09057
augment 137.01356 139.31294 140.79636 -0.41726 2.29606 0.21074
Kinetic 11610.87123 11711.86771 11662.41997 -19.81965 -80.34055 -75.76422
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.3652149 -13.3733913 -16.9064353 1.3269316 -1.0797457 4.1103439
in kB -12.0978789 -8.8095712 -11.1369242 0.8741013 -0.7112703 2.7076428
external PRESSURE = -10.6814581 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.378E+02 0.218E+02 0.611E+02 -.414E+02 -.224E+02 -.658E+02 0.353E+01 0.633E+00 0.463E+01 0.404E-03 -.359E-03 -.115E-03
0.132E-01 -.453E+02 -.374E+02 -.125E+00 0.503E+02 0.403E+02 0.107E+00 -.507E+01 -.295E+01 0.263E-03 -.263E-03 -.348E-04
-.279E+02 -.337E+02 -.466E+02 0.313E+02 0.342E+02 0.514E+02 -.334E+01 -.489E+00 -.477E+01 0.280E-03 -.316E-03 -.378E-03
0.379E+02 -.156E+02 -.441E+02 -.400E+02 0.171E+02 0.495E+02 0.207E+01 -.141E+01 -.533E+01 -.394E-03 -.694E-03 -.737E-04
0.437E+02 -.287E+02 -.177E+02 -.486E+02 0.318E+02 0.181E+02 0.483E+01 -.309E+01 -.420E+00 -.728E-04 -.295E-03 -.338E-03
-.143E+02 0.263E+02 0.247E+02 0.165E+02 -.279E+02 -.297E+02 -.221E+01 0.155E+01 0.507E+01 0.271E-03 0.288E-03 0.149E-03
-.400E+02 0.360E+02 0.207E+02 0.450E+02 -.389E+02 -.211E+02 -.496E+01 0.291E+01 0.469E+00 0.230E-03 -.261E-05 0.108E-03
0.565E+02 0.242E+01 0.321E+02 -.621E+02 -.427E+01 -.365E+02 0.556E+01 0.185E+01 0.435E+01 0.198E-03 0.475E-03 -.272E-03
0.910E+01 -.174E+02 0.176E+02 -.120E+02 0.191E+02 -.224E+02 0.293E+01 -.178E+01 0.486E+01 0.353E-03 0.140E-03 -.221E-03
-----------------------------------------------------------------------------------------------
0.908E+01 0.589E+01 0.607E+02 0.542E-12 -.636E-12 -.533E-13 -.912E+01 -.593E+01 -.607E+02 0.222E-01 0.140E-01 -.506E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58205 5.94814 11.88020 -0.002669 0.016891 -0.001178
0.28261 6.64039 12.47450 0.007553 0.003649 0.006010
0.37834 7.91192 11.89060 0.006690 -0.005439 0.008312
12.77067 8.03003 10.85808 0.009629 -0.007054 0.015602
1.30868 8.85037 12.32214 -0.004418 0.002149 -0.004796
2.12192 8.43309 13.36885 -0.008001 -0.021226 -0.002650
2.04039 7.15149 0.46237 -0.001615 0.007513 -0.002514
1.12346 6.20466 0.02247 0.001619 -0.008811 0.010945
2.89345 7.11820 1.67711 0.009657 -0.004012 0.022285
3.02315 9.25945 0.73520 0.019290 0.004363 0.027811
3.65505 9.01212 3.10662 -0.001025 0.011672 0.016295
4.59159 10.03321 3.25406 -0.000715 -0.003742 -0.012715
4.67286 10.74393 4.45255 -0.003473 -0.009161 -0.003742
3.81280 10.41126 5.49702 0.005341 0.009885 0.013498
2.87878 9.37719 5.35745 0.000174 -0.004837 -0.004399
2.80027 8.67852 4.16700 0.001086 -0.005212 -0.024531
4.46322 12.20389 7.02283 -0.011857 -0.013578 0.003552
5.85185 12.30190 7.05006 -0.013293 -0.024157 -0.015020
6.43829 0.02467 7.62383 -0.015624 0.011959 0.002643
5.63164 1.03298 8.15222 0.013538 0.008524 0.013196
4.23884 0.94206 8.08317 0.023634 -0.013345 -0.007018
3.66005 13.22539 7.51622 -0.000245 -0.003652 -0.007506
7.17591 2.04900 9.86135 -0.009960 -0.000318 -0.009520
7.29687 3.41916 10.43028 0.001586 -0.008783 -0.000163
6.34653 4.23666 9.81062 -0.000550 -0.010429 -0.006895
5.66866 3.44254 8.76385 -0.005058 0.014816 -0.003330
6.14059 5.56672 10.16281 0.010065 -0.003950 0.006526
7.00726 6.04642 11.13667 -0.005436 -0.000421 -0.001456
7.98043 5.23719 11.72900 0.003600 0.008990 0.012546
8.14873 3.89203 11.42170 -0.004781 0.016611 0.011592
8.83299 6.08924 12.58534 -0.008398 -0.023491 -0.012781
7.20037 7.43840 11.62377 0.007251 -0.001354 -0.001042
9.27040 8.54034 12.55926 0.003535 0.011419 -0.001215
10.27176 8.48197 0.06317 0.011378 0.006905 -0.001333
11.27065 9.44561 0.08375 0.002852 -0.014066 0.027244
11.25123 10.49199 12.63692 -0.012306 -0.015317 -0.009105
10.22065 10.59319 11.70319 -0.016503 0.006560 -0.011261
9.23150 9.61573 11.65787 0.010504 0.023756 -0.016785
12.61075 11.92325 0.41903 -0.000185 -0.000375 -0.010957
0.47872 12.05123 0.79838 0.006075 -0.004387 -0.000712
0.79337 12.44290 2.10572 0.020903 0.004155 0.002633
13.23118 12.73947 2.99588 0.003307 -0.005726 0.004199
11.89853 12.71780 2.56244 0.000304 0.005108 -0.002069
11.58333 12.29636 1.28759 0.005206 -0.003138 -0.003475
12.56640 12.25791 5.28623 -0.002589 0.007164 0.009065
12.61828 12.97154 6.56704 -0.003527 -0.003396 0.000290
0.20939 0.47913 6.50803 0.003090 -0.002938 -0.012761
0.69758 0.53055 5.08504 0.021901 0.014562 0.005357
0.63202 1.16134 7.64578 -0.007271 -0.000893 -0.011058
13.32808 0.96136 8.79150 -0.000872 -0.004910 0.021376
12.15737 0.20862 8.76013 0.004728 0.005727 -0.008210
11.78885 12.83530 7.66847 -0.009399 -0.007353 -0.010127
11.45636 0.31907 10.05018 -0.007684 -0.004373 -0.014568
0.05418 1.48535 10.20814 0.007220 0.011276 -0.018261
11.92535 1.46396 12.21777 0.003180 0.006461 0.010563
10.57637 1.47206 12.61874 0.006155 -0.003203 -0.001988
10.21439 1.91250 0.41978 0.004348 -0.004240 -0.011798
11.18682 2.37981 1.30493 0.001333 -0.000044 -0.003569
12.53131 2.34760 0.92917 -0.003098 -0.002192 -0.006205
12.90157 1.88081 13.14218 0.003524 -0.001628 0.000355
9.78947 3.36872 3.06091 0.006523 -0.004013 0.007899
8.83932 4.00373 2.25449 -0.007897 -0.001046 0.006670
7.76711 4.67999 2.84115 -0.009140 0.005710 0.002307
7.63475 4.72507 4.22678 -0.002298 -0.010034 -0.007048
8.58223 4.07574 5.03105 -0.005598 0.007720 0.004222
9.64911 3.39653 4.45644 -0.011389 0.004770 -0.001833
5.39454 5.34279 5.38469 -0.004369 0.019671 0.013068
5.11902 6.48008 6.33576 -0.007674 -0.001590 0.000360
6.22910 7.33318 6.33106 -0.010471 0.008426 0.007387
7.17114 6.85077 5.30053 -0.011103 0.004387 0.004885
6.38033 8.40533 7.20664 -0.003770 0.004349 -0.001482
5.31319 8.60547 8.06995 0.011032 -0.003806 -0.010464
4.15831 7.82167 8.02610 0.001365 -0.003576 -0.000579
4.02786 6.72695 7.16935 0.009132 -0.000453 -0.012154
3.16139 8.43516 8.94746 0.003905 -0.010396 -0.011974
5.11821 9.69756 9.05168 0.009364 -0.000520 -0.001982
3.05842 10.71837 10.02635 -0.022808 0.016442 0.010825
1.69657 10.87521 9.74756 -0.001093 0.007562 0.000090
1.02909 12.04437 10.09992 -0.017233 -0.006410 -0.007908
1.73365 13.11968 10.64728 0.019859 -0.020124 0.001219
3.06096 12.92007 11.04080 0.002848 0.002687 0.002171
3.71647 11.72206 10.75673 0.002399 0.022109 0.014780
1.50231 3.63551 10.04762 0.014374 -0.006865 0.012080
0.10322 3.05966 10.21220 -0.017642 0.002853 0.026962
12.57368 3.57943 9.22690 0.015787 -0.007160 0.007403
12.96845 4.27553 8.13623 -0.003319 0.009386 -0.011546
0.90551 4.49609 7.84872 0.000062 -0.000886 -0.014803
1.86517 4.16171 8.74127 0.003332 -0.000746 -0.018644
11.07469 5.82766 7.92321 0.010351 0.012057 -0.020728
10.86480 6.95023 7.00600 -0.007105 0.002771 0.005415
11.50651 6.66405 5.79229 0.017498 -0.009634 -0.011365
12.29476 5.41938 5.98025 -0.002361 0.008889 -0.009566
11.38183 7.49127 4.67835 -0.006245 -0.007238 0.007463
10.62604 8.63862 4.89707 0.007159 -0.008941 0.006006
10.10646 8.96998 6.15035 -0.005735 -0.000337 0.021209
10.18419 8.13311 7.25074 -0.003492 0.002260 -0.008980
9.33219 10.21955 6.03101 0.026182 -0.029351 -0.019619
10.09566 9.62696 3.92271 0.004048 -0.003829 -0.016709
8.61112 11.65174 4.15120 -0.011043 0.006988 -0.015551
7.81464 11.53611 3.00834 -0.005711 0.013086 0.000815
7.01913 12.60542 2.59729 -0.007819 0.013066 -0.012271
7.02292 0.39096 3.34131 0.018281 -0.011575 0.015685
7.86129 0.51797 4.45442 0.008427 -0.000834 0.003413
8.65707 12.86220 4.85356 -0.002230 0.015351 0.012154
5.57552 1.74273 1.94025 -0.001431 0.010574 0.014195
4.38695 2.47053 2.04358 -0.015825 0.005751 0.010196
3.73991 2.87018 0.87708 -0.002762 0.003382 0.010810
4.25994 2.53950 13.09323 -0.006532 0.003368 -0.001176
5.44663 1.81196 13.01455 0.010740 -0.009649 -0.003495
6.12474 1.42095 0.69746 -0.001027 -0.006949 -0.005775
12.04748 6.84168 10.96175 -0.007256 -0.011356 -0.003015
3.39981 8.43456 1.83199 -0.003750 0.002204 -0.000963
6.19669 2.14181 8.83732 0.001070 0.000524 0.003266
8.40111 7.42665 12.37865 -0.004114 -0.001855 -0.003663
13.40711 12.94954 4.39525 0.005943 0.004710 -0.009292
12.28447 1.04926 10.90175 -0.003570 0.002190 0.002060
6.70399 5.60007 4.87691 0.027491 0.000451 -0.012058
3.76334 9.59846 9.49089 -0.002650 -0.014250 -0.000767
12.04305 4.99291 7.32870 0.005925 -0.005434 0.000350
9.30711 10.53528 4.66944 -0.005657 0.013138 0.014340
3.77515 11.03386 6.71987 0.015139 0.021231 0.001436
12.14998 4.82968 12.12809 -0.004771 -0.005109 0.002953
12.53674 8.93121 10.06501 -0.003346 -0.002671 -0.001626
3.09158 6.18885 2.44489 -0.013132 0.005645 -0.004625
3.33986 10.42972 0.59189 -0.003883 -0.004766 -0.004028
12.28499 11.43063 12.63176 0.026964 0.021860 0.006150
7.74070 1.02886 10.21503 0.001070 -0.002450 0.009670
4.82034 3.82081 7.96669 0.012246 -0.003952 0.015058
9.74922 5.72605 13.30534 0.003356 0.007814 0.001196
6.49011 8.41014 11.41432 0.000792 0.003087 -0.008865
10.93967 2.75652 2.61684 0.003695 -0.002548 -0.001854
11.95216 11.22803 5.04266 -0.005562 -0.007166 -0.005802
1.53400 1.26188 4.58683 -0.011828 -0.015030 0.008984
10.33874 13.27244 10.28933 -0.008792 0.000079 0.011461
2.26950 3.72012 11.01341 -0.006340 -0.001527 -0.013560
1.23528 1.00436 10.85110 -0.003371 0.024603 0.008250
4.69648 4.39385 5.09544 -0.016964 -0.024578 -0.009829
8.16660 7.41213 4.86407 0.004935 -0.001129 -0.008428
2.02559 8.02907 9.16456 -0.009587 0.002463 0.002803
5.92969 10.53887 9.39089 -0.008285 0.002294 -0.003468
6.19790 1.46329 3.14421 -0.007971 0.007511 -0.008445
10.52570 5.62549 9.00470 -0.012556 -0.010173 0.013670
13.04354 4.85378 5.20281 -0.011176 0.009052 0.002801
8.78019 10.83602 6.93876 -0.017879 0.016994 0.016870
10.23916 9.65260 2.71517 0.001624 -0.004407 0.005365
1.35442 9.85667 11.91214 0.001754 -0.001876 0.000318
1.02274 5.22123 0.48258 -0.003739 0.004229 -0.002383
5.23364 10.30073 2.41784 0.003376 0.003632 -0.004321
5.38440 11.56088 4.55274 0.010712 0.007600 -0.001909
2.19599 9.16065 6.17915 -0.004315 0.005315 0.011290
2.05705 7.89101 4.04557 -0.009192 0.001168 0.008124
6.49092 11.49485 6.69950 0.006094 0.003295 -0.000567
7.52161 0.08032 7.70730 0.026586 -0.004177 0.009614
3.62080 1.72733 8.50988 -0.022450 0.013111 0.021735
2.58304 13.08324 7.51432 -0.013399 -0.001693 -0.001366
5.38328 6.18582 9.68515 0.003652 0.010695 -0.003305
8.92011 3.28129 11.89044 0.003740 -0.003994 0.002810
10.28486 7.67990 0.79249 0.000136 -0.001241 0.010290
12.04262 9.40369 0.85063 -0.000645 -0.005696 -0.001526
10.18301 11.43588 11.01559 0.007948 -0.008495 -0.001375
8.43275 9.70197 10.92170 0.009110 0.002722 0.002808
1.27859 11.79379 0.10384 -0.008032 0.002545 0.004922
1.83486 12.47612 2.42817 -0.009040 -0.006283 -0.004976
11.09930 13.00902 3.24303 -0.004773 0.000662 0.006416
10.54495 12.22908 0.96689 -0.000363 0.001491 0.000591
1.50171 1.81495 7.61857 0.013470 0.006231 0.001757
10.91915 12.17574 7.69511 0.009991 0.005727 0.001696
9.80890 1.09908 11.94315 -0.001107 -0.003568 -0.001909
9.16822 1.86689 0.71956 -0.011174 0.000846 -0.001414
13.29100 2.66239 1.64602 0.005751 0.005553 0.005514
0.48845 1.84123 12.88609 0.000029 0.001648 0.002603
8.97236 4.03839 1.17739 0.001525 -0.000105 -0.018994
7.04764 5.20930 2.21443 0.001778 -0.006162 -0.001423
8.48878 4.12799 6.11843 0.000476 -0.001785 -0.005777
10.40007 2.89833 5.07130 0.004127 0.001587 0.001227
7.25598 9.05455 7.21882 -0.012803 -0.004457 -0.000648
3.13099 6.11208 7.14852 0.002132 -0.003686 -0.003079
1.12259 10.07557 9.28701 -0.005599 0.000739 -0.006942
13.43121 12.07214 9.93505 0.001700 -0.003034 -0.001050
3.58834 0.31727 11.56070 -0.001921 -0.008848 -0.003849
4.75436 11.59700 11.05292 -0.002300 0.005692 0.004888
13.24739 3.35873 11.22432 0.011768 -0.006568 -0.022905
11.51796 3.41765 9.43808 -0.005193 -0.006295 0.004027
1.17419 4.96180 6.89975 -0.004617 -0.007683 0.008377
2.91750 4.37428 8.55650 -0.001475 -0.003269 -0.006531
11.81364 7.24302 3.70813 -0.003253 -0.002730 0.004255
9.73626 8.37782 8.21408 -0.001501 0.000780 0.002154
7.79384 10.59694 2.45714 -0.005989 -0.013905 -0.010081
6.36367 12.48970 1.73560 -0.001166 -0.004834 -0.002564
7.84709 1.45450 5.00807 -0.003875 -0.004254 -0.005869
9.28894 12.95595 5.73452 -0.003303 0.009492 0.001931
4.00150 2.72752 3.03157 0.012061 -0.005189 -0.004565
2.82023 3.45256 0.95240 0.004717 -0.000584 0.007017
5.86256 1.52831 12.04791 -0.000735 -0.005927 -0.004828
7.06298 0.87370 0.62076 0.006330 -0.006566 -0.001119
11.26735 6.58865 10.34743 -0.011590 -0.004262 -0.009032
3.73628 2.85446 12.19281 -0.000475 -0.001665 0.004325
-----------------------------------------------------------------------------------
total drift: -0.013912 -0.024726 0.021154
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4258713866 eV
energy without entropy= -1428.4737804634 energy(sigma->0) = -1428.44184108
d Force = 0.2365315E-03[ 0.206E-03, 0.267E-03] d Energy = 0.2346840E-03 0.185E-05
d Force = 0.7641856E+00[ 0.764E+00, 0.764E+00] d Ewald = 0.7641865E+00-0.895E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000235 1 .order -0.000237 -0.000267 -0.000206
(g-gl).g = 0.322E-02 g.g = 0.324E-02 gl.gl = 0.170E-02
g(Force) = 0.324E-02 g(Stress)= 0.000E+00 ortho =-0.210E-03
gamma = 1.89788
trial = 0.09396
opt step = 0.37582 (harmonic = 0.41461) maximal distance =0.00346116
next E = -1428.426225 (d E = -0.00059)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.6126074E-03 (-0.6362432E-01)
number of electron 692.0000012 magnetization
augmentation part 29.5166386 magnetization
free energy = -0.142842526612E+04 energy without entropy= -0.142847307979E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) :-0.1022226E-02 (-0.1309382E-02)
number of electron 692.0000012 magnetization
augmentation part 29.5172556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9749
0.9749
free energy = -0.142842628835E+04 energy without entropy= -0.142847418584E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) : 0.7197350E-04 (-0.3134683E-04)
number of electron 692.0000012 magnetization
augmentation part 29.5170441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
0.9720 2.0419
free energy = -0.142842621637E+04 energy without entropy= -0.142847409043E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.3428439E-05 (-0.1747726E-04)
number of electron 692.0000012 magnetization
augmentation part 29.5167128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4087
2.3043 0.9608 0.9608
free energy = -0.142842621980E+04 energy without entropy= -0.142847404825E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 5) ---------------------------------------
eigenvalue-minimisations : 724
total energy-change (2. order) :-0.8706411E-07 (-0.2973886E-05)
number of electron 692.0000012 magnetization
augmentation part 29.5167128 magnetization
free energy = -0.142842621989E+04 energy without entropy= -0.142847405546E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1053 2 -55.1923 3 -55.2108 4 -57.1281 5 -55.0490
6 -55.2590 7 -55.2740 8 -55.1591 9 -57.1948 10 -57.2194
11 -55.3127 12 -54.3930 13 -54.2761 14 -55.8277 15 -54.3307
16 -54.4455 17 -55.6407 18 -54.2224 19 -54.3165 20 -55.3574
21 -54.3729 22 -54.2083 23 -57.3758 24 -55.4883 25 -55.4849
26 -57.4231 27 -55.3896 28 -55.4972 29 -55.4608 30 -55.3081
31 -57.3540 32 -57.4062 33 -55.2733 34 -54.0752 35 -54.0284
36 -55.3925 37 -53.8438 38 -54.1059 39 -55.5356 40 -54.1037
41 -54.2701 42 -55.2176 43 -54.2289 44 -54.0858 45 -57.2684
46 -55.2926 47 -55.3724 48 -57.2584 49 -55.2381 50 -55.4464
51 -55.2124 52 -55.1606 53 -56.9045 54 -57.4634 55 -55.3340
56 -54.1618 57 -54.2511 58 -55.6573 59 -54.1372 60 -54.2324
61 -55.9372 62 -54.3375 63 -54.5159 64 -55.3604 65 -54.6270
66 -54.4707 67 -57.1742 68 -55.3475 69 -55.3497 70 -57.2404
71 -55.1942 72 -55.2949 73 -55.3385 74 -55.2715 75 -57.2828
76 -57.1319 77 -55.2647 78 -54.1315 79 -54.1850 80 -55.7130
81 -54.0958 82 -54.1465 83 -56.4184 84 -54.9899 85 -54.9789
86 -56.0030 87 -55.1500 88 -54.5909 89 -57.8308 90 -55.5586
91 -55.5688 92 -57.6822 93 -55.3759 94 -55.4015 95 -55.3804
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3861.83160 -68.90078 -2938.07704 -186.94193 2254.28997 1116.76169
Hartree 5946.67544 9556.07858 6529.80294 -322.52362 1151.87143 205.13101
E(xc) -2772.88109 -2775.05509 -2772.36935 1.07015 5.77552 4.88711
Local -10722.73097-18222.87306-12285.31678 538.22456 -3334.98541 -1241.86871
n-local -1260.26177 -1258.96985 -1258.66318 -8.20236 -0.11140 -5.10645
augment 137.01020 139.31491 140.78938 -0.41996 2.29763 0.20603
Kinetic 11610.82641 11711.91483 11662.06528 -19.85722 -80.26639 -75.80800
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.3758410 -13.6729267 -16.9512033 1.3496256 -1.1286476 4.2026803
in kB -12.1048787 -9.0068867 -11.1664146 0.8890507 -0.7434839 2.7684684
external PRESSURE = -10.7593933 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.657E+02 0.180E+02 0.124E+02 -.698E+02 -.202E+02 -.162E+02 0.417E+01 0.217E+01 0.375E+01 0.120E-03 -.121E-03 0.675E-04
0.653E+02 0.132E+02 -.867E+01 -.709E+02 -.135E+02 0.102E+02 0.556E+01 0.274E+00 -.158E+01 0.119E-03 0.569E-04 0.242E-03
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-----------------------------------------------------------------------------------------------
0.939E+01 0.593E+01 0.606E+02 -.863E-12 0.131E-11 -.185E-12 -.938E+01 -.593E+01 -.606E+02 -.112E-01 -.164E-01 -.493E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58136 5.94739 11.88103 -0.013743 0.004196 -0.003803
0.28183 6.63945 12.47527 0.008058 0.013452 -0.000898
0.37792 7.91102 11.89090 0.011234 -0.009048 0.013329
12.77046 8.02934 10.85825 0.001132 -0.005809 0.009284
1.30873 8.84924 12.32226 -0.015258 -0.003233 -0.013904
2.12164 8.43196 13.36897 0.000093 -0.015773 0.004857
2.03987 7.15071 0.46302 -0.013100 -0.007124 -0.008058
1.12250 6.20379 0.02323 0.013968 0.002478 0.016415
2.89270 7.11702 1.67792 0.011777 0.028207 0.005299
3.02321 9.25860 0.73491 0.016774 -0.022476 0.038578
3.65455 9.01173 3.10683 0.003315 0.018758 0.015966
4.59138 10.03280 3.25446 -0.000463 -0.007935 -0.022104
4.67282 10.74406 4.45264 -0.007796 -0.016088 -0.005127
3.81265 10.41207 5.49728 0.001775 -0.002141 -0.000874
2.87831 9.37823 5.35751 0.012008 -0.005651 -0.018737
2.79974 8.67892 4.16725 -0.004537 -0.005736 -0.015376
4.46327 12.20431 7.02305 -0.003311 -0.009313 0.007699
5.85205 12.30233 7.05040 -0.019303 -0.018043 -0.009987
6.43838 0.02499 7.62507 -0.018868 -0.003724 -0.007639
5.63173 1.03295 8.15370 0.029392 0.012519 0.011719
4.23946 0.94220 8.08453 -0.002311 -0.005632 -0.004930
3.66059 13.22591 7.51711 -0.005915 -0.013187 -0.011467
7.17537 2.04917 9.86292 -0.006010 -0.000507 -0.002391
7.29674 3.41951 10.43159 -0.010798 -0.012441 -0.014512
6.34698 4.23699 9.81082 0.001987 0.007491 0.003671
5.66920 3.44283 8.76395 0.004697 0.011688 0.005578
6.14149 5.56775 10.16267 -0.006973 -0.031535 -0.016732
7.00749 6.04724 11.13643 0.019645 0.010384 0.022590
7.98035 5.23804 11.72994 -0.003859 -0.006481 0.000638
8.14798 3.89225 11.42325 0.005495 0.037729 0.024693
8.83306 6.09012 12.58594 0.007553 -0.031191 -0.000841
7.20129 7.43947 11.62343 -0.004175 0.001754 -0.007278
9.27119 8.54097 12.55905 -0.000197 0.023701 -0.010245
10.27183 8.48298 0.06333 0.016448 -0.000842 0.006441
11.27085 9.44636 0.08400 0.003229 -0.007025 0.020625
11.25249 10.49250 12.63679 -0.008883 -0.014862 -0.008127
10.22239 10.59345 11.70257 -0.017575 0.007821 -0.009558
9.23305 9.61624 11.65728 0.009734 0.021024 -0.017567
12.61240 11.92334 0.41866 0.008985 0.003888 -0.003984
0.48038 12.05122 0.79800 0.009836 0.000002 0.014762
0.79512 12.44292 2.10568 0.008117 0.001941 -0.009613
13.23265 12.73963 2.99566 0.012474 -0.008823 0.002919
11.90015 12.71808 2.56217 -0.004924 0.005503 -0.003193
11.58516 12.29681 1.28727 -0.001127 -0.005388 -0.004561
12.56707 12.25825 5.28579 -0.007016 0.000995 0.008502
12.61864 12.97187 6.56683 0.003723 -0.001390 -0.010826
0.21047 0.47892 6.50783 -0.004931 -0.004973 -0.001451
0.69931 0.53018 5.08520 0.001691 -0.001781 0.009350
0.63281 1.16086 7.64592 0.001593 0.007483 -0.016889
13.32835 0.96166 8.79140 0.004680 -0.011877 0.016764
12.15765 0.20919 8.75982 -0.005120 -0.001568 -0.011881
11.78880 12.83594 7.66795 -0.000432 -0.000288 -0.005930
11.45661 0.31949 10.04996 -0.006678 -0.002817 -0.017071
0.05464 1.48501 10.20801 0.002469 0.029896 -0.017413
11.92578 1.46386 12.21793 0.003674 0.005331 0.000946
10.57678 1.47183 12.61882 0.006387 -0.005014 -0.006292
10.21482 1.91207 0.41984 0.000549 -0.003132 -0.007943
11.18692 2.37958 1.30532 0.004220 -0.001744 -0.012211
12.53135 2.34755 0.92938 0.001033 -0.003290 -0.008826
12.90179 1.88081 13.14223 0.005996 0.001342 0.009223
9.78937 3.36863 3.06068 -0.005263 0.001526 0.014928
8.83879 4.00340 2.25446 -0.001835 -0.003391 -0.004512
7.76637 4.67981 2.84055 0.001745 -0.000611 0.001883
7.63430 4.72513 4.22598 -0.008317 -0.011848 -0.002433
8.58173 4.07626 5.03058 -0.003136 0.007248 0.001726
9.64870 3.39702 4.45615 -0.004222 0.000593 0.006779
5.39395 5.34317 5.38365 -0.029920 -0.015497 0.004921
5.11799 6.48013 6.33486 0.009243 -0.005647 -0.009052
6.22817 7.33309 6.33000 -0.007287 0.018664 0.016279
7.17038 6.85082 5.29948 0.001184 0.006465 -0.004676
6.37943 8.40524 7.20605 0.004924 -0.009162 -0.016647
5.31261 8.60499 8.06940 -0.004787 0.005827 0.005647
4.15753 7.82132 8.02592 0.010786 -0.019035 -0.017727
4.02725 6.72649 7.16864 -0.006744 0.011212 0.005145
3.16071 8.43418 8.94744 0.002571 -0.010524 -0.012179
5.11740 9.69712 9.05163 0.009665 -0.015620 -0.012852
3.05783 10.71725 10.02631 -0.021894 0.023402 0.016393
1.69616 10.87463 9.74744 -0.008432 0.011575 0.000125
1.02913 12.04419 10.09984 -0.009453 -0.006086 -0.006931
1.73377 13.11941 10.64768 0.012738 -0.021215 -0.003318
3.06076 12.91896 11.04155 0.003148 -0.001830 -0.000836
3.71587 11.72067 10.75713 0.000348 0.026590 0.016716
1.50269 3.63544 10.04659 0.000516 -0.010965 0.003122
0.10327 3.05971 10.21197 -0.003434 0.002449 0.009858
12.57379 3.57957 9.22658 0.009630 -0.007957 0.007606
12.96824 4.27537 8.13543 -0.001833 0.004744 -0.001574
0.90522 4.49525 7.84728 0.003889 -0.004848 -0.008030
1.86515 4.16059 8.73957 0.006703 0.003718 -0.018297
11.07438 5.82777 7.92298 -0.002336 0.000413 0.012763
10.86396 6.94999 7.00587 -0.004398 0.012329 -0.011414
11.50546 6.66383 5.79167 0.012803 -0.008411 0.005455
12.29375 5.41912 5.97981 -0.000207 0.013412 -0.015829
11.38068 7.49123 4.67791 -0.006680 -0.005152 0.004561
10.62515 8.63878 4.89658 0.005949 -0.011825 0.024512
10.10563 8.96993 6.15033 0.000179 0.005200 -0.002188
10.18339 8.13319 7.25041 -0.002165 -0.012258 0.006653
9.33195 10.21970 6.03088 0.002147 -0.004359 0.026606
10.09502 9.62758 3.92268 0.007942 -0.010189 0.002267
8.61089 11.65196 4.15142 -0.013954 0.020599 -0.011808
7.81442 11.53645 3.00867 -0.007581 0.013587 -0.000839
7.01911 12.60598 2.59788 -0.015098 0.012589 -0.021237
7.02279 0.39170 3.34148 0.014404 -0.008338 0.013484
7.86088 0.51860 4.45447 0.017848 0.005271 0.017905
8.65661 12.86262 4.85357 -0.000779 0.020311 0.016514
5.57575 1.74315 1.94034 -0.008219 0.015785 0.007648
4.38732 2.47134 2.04391 -0.016274 0.004534 0.000778
3.73978 2.87063 0.87755 -0.005763 0.005394 0.002721
4.25928 2.53935 13.09339 -0.005197 0.001896 0.013882
5.44588 1.81158 13.01478 0.011669 -0.008398 -0.009991
6.12462 1.42078 0.69743 -0.014289 0.000777 -0.002094
12.04683 6.84103 10.96253 -0.004312 -0.006708 -0.005321
3.39904 8.43378 1.83239 -0.001133 0.003573 0.000248
6.19672 2.14181 8.83850 0.002900 0.007173 0.005687
8.40191 7.42760 12.37834 -0.008556 -0.006853 -0.003861
13.40849 12.94948 4.39494 0.002066 0.004084 0.003113
12.28498 1.04947 10.90157 -0.013534 -0.003949 0.009170
6.70325 5.59984 4.87568 0.026138 0.021248 -0.000115
3.76256 9.59746 9.49092 0.000943 -0.012742 -0.000152
12.04288 4.99301 7.32838 -0.005157 -0.000016 0.002692
9.30676 10.53575 4.66974 -0.005655 0.011974 0.013211
3.77508 11.03429 6.71990 0.016661 0.032886 0.012245
12.14907 4.82867 12.12872 0.001745 0.011274 -0.000474
12.53653 8.93036 10.06465 0.001232 -0.017656 0.012194
3.09134 6.18808 2.44554 -0.012088 -0.014129 0.009917
3.34098 10.42823 0.59120 -0.002290 0.011891 -0.006930
12.28693 11.43091 12.63149 0.014356 0.010991 0.000905
7.73961 1.02903 10.21763 0.000439 -0.002158 0.006651
4.82170 3.82111 7.96614 0.006324 -0.002574 0.011229
9.74917 5.72676 13.30655 -0.014001 0.015950 -0.013359
6.49090 8.41124 11.41371 0.009886 -0.003480 -0.005066
10.93948 2.75632 2.61707 0.006116 -0.003437 -0.003773
11.95239 11.22852 5.04208 0.000179 0.001906 -0.004285
1.53596 1.26096 4.58732 0.005820 0.002206 -0.000989
10.33883 13.27311 10.28884 -0.007222 0.000089 0.012587
2.27004 3.72043 11.01198 0.000921 0.000240 -0.006785
1.23552 1.00463 10.85115 0.006719 0.008050 0.007464
4.69543 4.39394 5.09448 0.002921 -0.000027 -0.001785
8.16611 7.41229 4.86300 -0.014983 -0.012613 0.000651
2.02501 8.02767 9.16461 -0.008195 0.004429 0.002519
5.92883 10.53832 9.39068 -0.006957 0.008607 0.000128
6.19812 1.46454 3.14416 0.001205 -0.005043 -0.002716
10.52546 5.62553 9.00512 0.005178 -0.004213 -0.021838
13.04219 4.85351 5.20206 -0.009128 0.007318 0.002475
8.78003 10.83650 6.93947 0.003647 -0.007106 -0.020954
10.23890 9.65369 2.71553 0.002399 -0.002749 -0.020414
1.35456 9.85515 11.91157 0.003507 0.001237 0.001364
1.02169 5.22076 0.48378 -0.004885 -0.001257 -0.001017
5.23382 10.29967 2.41815 0.000792 0.003636 -0.000647
5.38469 11.56045 4.55248 0.015750 0.013724 -0.001319
2.19588 9.16203 6.17891 -0.015867 0.001463 0.024156
2.05634 7.89135 4.04635 -0.007766 0.003697 0.008253
6.49098 11.49535 6.69965 0.008992 0.002479 -0.001271
7.52160 0.08028 7.70830 0.031650 -0.002118 0.011141
3.62110 1.72749 8.51150 -0.016794 0.006589 0.018459
2.58364 13.08366 7.51521 -0.015585 -0.000331 -0.000811
5.38413 6.18617 9.68391 0.008112 0.011779 0.000717
8.91921 3.28188 11.89295 0.000501 -0.004853 -0.000175
10.28471 7.68075 0.79262 0.000241 0.002254 0.009156
12.04218 9.40452 0.85107 0.007663 -0.006745 0.006682
10.18519 11.43579 11.01464 0.007242 -0.006560 -0.003501
8.43515 9.70246 10.92027 0.006130 0.001756 0.003053
1.28048 11.79379 0.10369 -0.009151 0.002166 0.003873
1.83649 12.47627 2.42797 -0.004567 -0.006644 -0.002425
11.10089 13.00950 3.24268 -0.004124 -0.000141 0.005174
10.54682 12.22967 0.96641 -0.000184 0.001739 0.001211
1.50303 1.81419 7.61886 0.006797 0.001469 0.002774
10.91902 12.17668 7.69422 0.006768 0.003524 0.003017
9.80948 1.09881 11.94298 -0.000933 -0.002497 0.000553
9.16871 1.86611 0.71958 -0.013165 0.001168 -0.001270
13.29121 2.66238 1.64605 0.004962 0.005717 0.005749
0.48879 1.84144 12.88633 -0.002107 0.001822 0.002757
8.97190 4.03777 1.17733 0.000997 -0.000031 -0.018711
7.04705 5.20884 2.21372 -0.001881 -0.004021 -0.004940
8.48833 4.12909 6.11791 0.000241 -0.002509 -0.005589
10.39976 2.89927 5.07159 0.000158 0.003773 -0.002979
7.25537 9.05399 7.21785 -0.013082 -0.001653 0.001736
3.12996 6.11184 7.14820 0.009105 -0.001935 -0.004638
1.12184 10.07510 9.28683 -0.004505 0.003790 -0.005984
13.43152 12.07228 9.93459 -0.006068 -0.002269 -0.002176
3.58832 0.31567 11.56172 0.001540 -0.005719 -0.001462
4.75352 11.59548 11.05399 -0.001106 0.004217 0.003756
13.24785 3.35889 11.22369 0.007847 -0.003981 -0.011225
11.51799 3.41819 9.43854 -0.000481 -0.004566 0.001285
1.17391 4.96045 6.89823 -0.004278 -0.005169 0.003461
2.91769 4.37271 8.55442 -0.007272 -0.003911 -0.006415
11.81204 7.24299 3.70752 -0.001635 -0.003469 0.004022
9.73549 8.37751 8.21404 0.000769 0.001854 -0.003034
7.79330 10.59724 2.45756 -0.006407 -0.013193 -0.011000
6.36349 12.49028 1.73625 -0.000106 -0.005456 -0.002025
7.84679 1.45548 5.00831 -0.003130 -0.016496 -0.012057
9.28829 12.95669 5.73474 -0.004378 0.007517 -0.000840
4.00230 2.72910 3.03175 0.012066 -0.005743 -0.000674
2.82005 3.45341 0.95286 0.011621 -0.005274 0.007526
5.86144 1.52777 12.04794 -0.001429 -0.006149 -0.002165
7.06254 0.87352 0.62053 0.013277 -0.010478 -0.001952
11.26692 6.58798 10.34787 -0.010634 -0.004802 -0.008190
3.73510 2.85385 12.19326 -0.000767 -0.000487 0.000322
-----------------------------------------------------------------------------------
total drift: -0.007976 -0.020694 0.021786
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4262198880 eV
energy without entropy= -1428.4740554592 energy(sigma->0) = -1428.44216508
d Force = 0.3234561E-03[ 0.280E-04, 0.619E-03] d Energy = 0.3485014E-03-0.250E-04
d Force = 0.2295472E+01[ 0.230E+01, 0.229E+01] d Ewald = 0.2295472E+01-0.513E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2895509E-03 (-0.6312439E-02)
number of electron 692.0000012 magnetization
augmentation part 29.5168438 magnetization
free energy = -0.142842650935E+04 energy without entropy= -0.142847422937E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1087215E-03 (-0.1357485E-03)
number of electron 692.0000012 magnetization
augmentation part 29.5168081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9601
0.9601
free energy = -0.142842661807E+04 energy without entropy= -0.142847432058E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.7877781E-05 (-0.3234983E-05)
number of electron 692.0000012 magnetization
augmentation part 29.5168081 magnetization
free energy = -0.142842661020E+04 energy without entropy= -0.142847428570E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1055 2 -55.1922 3 -55.2102 4 -57.1275 5 -55.0483
6 -55.2585 7 -55.2737 8 -55.1593 9 -57.1958 10 -57.2188
11 -55.3142 12 -54.3937 13 -54.2771 14 -55.8286 15 -54.3318
16 -54.4465 17 -55.6412 18 -54.2221 19 -54.3166 20 -55.3572
21 -54.3731 22 -54.2080 23 -57.3754 24 -55.4882 25 -55.4846
26 -57.4234 27 -55.3894 28 -55.4970 29 -55.4603 30 -55.3079
31 -57.3544 32 -57.4057 33 -55.2730 34 -54.0753 35 -54.0287
36 -55.3924 37 -53.8442 38 -54.1058 39 -55.5351 40 -54.1038
41 -54.2703 42 -55.2173 43 -54.2281 44 -54.0846 45 -57.2678
46 -55.2927 47 -55.3726 48 -57.2588 49 -55.2385 50 -55.4467
51 -55.2127 52 -55.1606 53 -56.9038 54 -57.4629 55 -55.3335
56 -54.1611 57 -54.2506 58 -55.6570 59 -54.1371 60 -54.2320
61 -55.9371 62 -54.3377 63 -54.5161 64 -55.3604 65 -54.6266
66 -54.4705 67 -57.1750 68 -55.3480 69 -55.3499 70 -57.2398
71 -55.1940 72 -55.2954 73 -55.3388 74 -55.2721 75 -57.2832
76 -57.1313 77 -55.2653 78 -54.1322 79 -54.1855 80 -55.7131
81 -54.0962 82 -54.1468 83 -56.4186 84 -54.9897 85 -54.9784
86 -56.0028 87 -55.1498 88 -54.5911 89 -57.8307 90 -55.5586
91 -55.5689 92 -57.6824 93 -55.3758 94 -55.4013 95 -55.3807
96 -55.3603 97 -57.3066 98 -57.2523 99 -55.3986 100 -54.4957
101 -54.3815 102 -55.8139 103 -54.2649 104 -54.4740 105 -55.4128
106 -53.7383 107 -53.8036 108 -53.6026 109 -53.9307 110 -54.0004
111 -70.2285 112 -70.5666 113 -70.8592 114 -70.8224 115 -70.6483
116 -70.5331 117 -70.5527 118 -70.6561 119 -71.1498 120 -70.7604
121 -77.2276 122 -75.8000 123 -75.7737 124 -75.9003 125 -75.9591
126 -76.8273 127 -76.0504 128 -76.1443 129 -76.0985 130 -76.1109
131 -77.2637 132 -76.0475 133 -75.8944 134 -75.4875 135 -75.7277
136 -77.1697 137 -75.8053 138 -75.9790 139 -75.9724 140 -75.8419
141 -77.0809 142 -76.6578 143 -76.4060 144 -76.0220 145 -75.9442
146 -37.9112 147 -38.0705 148 -37.5771 149 -37.5939 150 -37.7189
151 -37.7261 152 -37.4503 153 -37.4713 154 -37.7232 155 -37.6175
156 -38.3674 157 -38.1704 158 -37.2369 159 -37.3727 160 -36.9269
161 -37.2448 162 -37.2923 163 -37.3821 164 -37.5380 165 -37.3974
166 -38.2475 167 -38.0764 168 -37.1982 169 -37.6794 170 -37.3732
171 -37.3987 172 -37.5776 173 -37.6831 174 -37.9940 175 -37.8265
176 -38.1379 177 -38.2242 178 -37.2347 179 -37.6412 180 -37.3312
181 -37.1590 182 -37.8339 183 -38.0641 184 -38.1494 185 -37.7140
186 -38.2900 187 -38.3261 188 -37.6619 189 -37.6956 190 -37.5495
191 -37.7690 192 -36.8254 193 -36.9972 194 -37.2894 195 -37.5339
196 -39.8093 197 -36.7706
E-fermi : -0.3412 XC(G=0): -7.3937 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9493 2.00000
2 -22.6595 2.00000
3 -22.6243 2.00000
4 -22.5877 2.00000
5 -22.5805 2.00000
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114 -10.3320 2.00000
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118 -10.1588 2.00000
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122 -9.9598 2.00000
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125 -9.6654 2.00000
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132 -9.0709 2.00000
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205 -6.1011 2.00000
206 -6.0745 2.00000
207 -6.0608 2.00000
208 -6.0564 2.00000
209 -6.0039 2.00000
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211 -5.9603 2.00000
212 -5.9495 2.00000
213 -5.9044 2.00000
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215 -5.8684 2.00000
216 -5.8609 2.00000
217 -5.8445 2.00000
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219 -5.8066 2.00000
220 -5.7776 2.00000
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236 -5.3520 2.00000
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244 -5.1567 2.00000
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257 -4.8023 2.00000
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345 -0.5000 1.97694
346 -0.4791 1.91233
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350 0.8897 -0.00000
351 1.0730 -0.00000
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354 1.6747 -0.00000
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394 4.8784 -0.00000
395 4.9230 -0.00000
396 4.9942 0.00000
397 5.0149 0.00000
398 5.0382 0.00000
399 5.0593 0.00000
400 5.0834 0.00000
401 5.1070 0.00000
402 5.1527 0.00000
403 5.1618 0.00000
404 5.1917 0.00000
405 5.2772 0.00000
406 5.3084 0.00000
407 5.4403 0.00000
408 5.4884 0.00000
409 5.5330 0.00000
410 5.5918 0.00000
411 5.6741 0.00000
412 5.7424 0.00000
413 5.7726 0.00000
414 5.8662 0.00000
415 5.9480 0.00000
416 6.0157 0.00000
417 6.0613 0.00000
418 6.1563 0.00000
419 6.2127 0.00000
420 6.2442 0.00000
421 6.2892 0.00000
422 6.3471 0.00000
423 6.3978 0.00000
424 6.4303 0.00000
425 6.4448 0.00000
426 6.4998 0.00000
427 6.5831 0.00000
428 6.6341 0.00000
429 6.6630 0.00000
430 6.7426 0.00000
431 6.7743 0.00000
432 6.7927 0.00000
433 6.8017 0.00000
434 6.8569 0.00000
435 6.8644 0.00000
436 6.9212 0.00000
437 6.9513 0.00000
438 6.9819 0.00000
439 7.0051 0.00000
440 7.0523 0.00000
441 7.0729 0.00000
442 7.0985 0.00000
443 7.1437 0.00000
444 7.2043 0.00000
445 7.2073 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.004 8.418 -0.008 0.005
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.004 0.002 -4.287 0.005 -0.004 8.393
0.004 0.006 8.418 -0.008 0.005 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.005 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.120 -4.354 -0.448 -0.028 -0.316 -0.105 -0.003 -0.070
-4.354 2.230 0.283 0.050 0.242 0.067 0.003 0.046
-0.448 0.283 1.880 -0.202 0.251 0.203 -0.040 0.036
-0.028 0.050 -0.202 1.399 0.206 -0.040 0.119 0.027
-0.316 0.242 0.251 0.206 1.532 0.035 0.027 0.131
-0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.040 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.036 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3862.88467 -69.94543 -2936.85159 -186.58257 2254.40717 1117.32139
Hartree 5946.10010 9555.21060 6530.41682 -322.37717 1151.93730 205.42302
E(xc) -2772.87896 -2775.05217 -2772.36136 1.07134 5.77566 4.88818
Local -10721.17741-18220.95407-12287.08171 537.72744 -3335.15129 -1242.67445
n-local -1260.25175 -1258.95405 -1258.66005 -8.20741 -0.10964 -5.10581
augment 137.01259 139.31598 140.78949 -0.41939 2.29750 0.20477
Kinetic 11610.87367 11711.88933 11661.95872 -19.87064 -80.28170 -75.84964
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.3888972 -13.6722679 -16.9721227 1.3416142 -1.1250150 4.2074633
in kB -12.1134793 -9.0064528 -11.1801950 0.8837733 -0.7410910 2.7716192
external PRESSURE = -10.7667090 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.934E+01 0.588E+01 0.606E+02 -.143E-11 -.348E-12 0.401E-12 -.938E+01 -.591E+01 -.606E+02 0.202E-01 -.268E-02 -.530E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58106 5.94720 11.88124 -0.011865 0.003617 -0.002253
0.28166 6.63927 12.47549 0.007012 0.006959 0.002873
0.37788 7.91069 11.89109 0.006360 -0.007275 0.008334
12.77040 8.02910 10.85836 -0.000077 -0.008972 0.009791
1.30863 8.84888 12.32220 -0.008567 -0.004114 -0.006847
2.12155 8.43152 13.36904 0.000983 -0.007383 0.002881
2.03962 7.15043 0.46315 -0.006750 -0.006156 -0.000413
1.12232 6.20356 0.02357 0.007555 0.001946 0.011001
2.89256 7.11688 1.67820 0.008469 0.016900 0.006678
3.02334 9.25819 0.73510 0.012787 -0.014383 0.026787
3.65443 9.01175 3.10701 0.001611 0.012623 0.006246
4.59131 10.03263 3.25442 0.001273 -0.003158 -0.015554
4.67275 10.74398 4.45263 -0.000993 -0.009421 -0.006825
3.81261 10.41230 5.49735 0.001438 -0.002940 -0.001162
2.87826 9.37849 5.35739 0.005333 -0.006760 -0.009712
2.79955 8.67899 4.16721 -0.005759 -0.002918 -0.007864
4.46326 12.20436 7.02317 0.000614 -0.005706 0.007343
5.85197 12.30232 7.05043 -0.014701 -0.010002 -0.005332
6.43827 0.02505 7.62538 -0.003901 -0.009267 -0.009296
5.63197 1.03303 8.15421 0.019387 0.009836 0.008912
4.23962 0.94220 8.08490 -0.006985 -0.000774 -0.001393
3.66070 13.22597 7.51728 -0.007496 -0.008051 -0.007550
7.17517 2.04921 9.86336 -0.002125 -0.002888 0.002105
7.29662 3.41952 10.43187 -0.004310 -0.004481 -0.004290
6.34712 4.23714 9.81091 0.003106 0.002529 0.002605
5.66939 3.44300 8.76402 0.009134 0.007729 0.008676
6.14171 5.56783 10.16250 -0.002996 -0.019697 -0.009703
7.00770 6.04756 11.13652 0.012392 0.005447 0.012675
7.98030 5.23825 11.73022 -0.004555 -0.002780 0.002420
8.14781 3.89259 11.42388 0.000571 0.020739 0.014116
8.83313 6.09015 12.58611 0.000287 -0.020288 -0.004689
7.20153 7.43980 11.62327 -0.001239 -0.001754 -0.005930
9.27142 8.54132 12.55891 0.001945 0.019969 -0.007978
10.27197 8.48327 0.06343 0.009573 -0.003656 0.003922
11.27094 9.44652 0.08423 0.004400 0.000229 0.013002
11.25279 10.49254 12.63669 -0.003061 -0.009963 -0.005684
10.22278 10.59359 11.70231 -0.006754 0.009365 -0.005630
9.23358 9.61654 11.65699 0.005914 0.011539 -0.014366
12.61295 11.92339 0.41852 0.009206 0.005555 -0.001025
0.48094 12.05121 0.79799 0.008524 -0.000122 0.011681
0.79568 12.44294 2.10560 0.003416 0.002192 -0.007339
13.23317 12.73961 2.99562 0.010449 -0.007259 0.000609
11.90059 12.71820 2.56207 -0.000244 0.005087 -0.003174
11.58569 12.29690 1.28714 0.000499 -0.004108 -0.004519
12.56721 12.25836 5.28572 -0.005322 0.000022 0.004005
12.61877 12.97196 6.56669 0.001828 -0.001795 -0.008549
0.21075 0.47883 6.50776 -0.003134 -0.002984 0.001103
0.69984 0.53006 5.08531 -0.000241 -0.004288 0.005477
0.63305 1.16077 7.64584 0.001161 0.007247 -0.010022
13.32846 0.96166 8.79149 0.009731 -0.010698 0.004265
12.15770 0.20935 8.75965 -0.006150 -0.001499 -0.008859
11.78878 12.83612 7.66776 0.003984 0.002806 -0.007214
11.45664 0.31959 10.04977 -0.008008 -0.000730 -0.011127
0.05480 1.48513 10.20785 -0.000321 0.026432 -0.008832
11.92593 1.46387 12.21798 0.003733 0.004373 -0.001132
10.57695 1.47173 12.61880 0.005311 -0.004946 -0.006002
10.21495 1.91192 0.41981 -0.002653 -0.002796 -0.004772
11.18698 2.37949 1.30534 0.002387 -0.001995 -0.012816
12.53136 2.34751 0.92937 0.004845 -0.000909 -0.003236
12.90190 1.88081 13.14231 0.005523 0.000480 0.006424
9.78931 3.36861 3.06072 -0.006411 0.001889 0.010371
8.83862 4.00328 2.25443 0.000186 -0.004175 -0.008247
7.76616 4.67975 2.84038 0.003613 -0.003171 -0.000838
7.63410 4.72506 4.22573 -0.008513 -0.008358 0.001147
8.58156 4.07646 5.03045 -0.001711 0.005203 -0.000636
9.64855 3.39717 4.45612 -0.002150 -0.000045 0.008762
5.39356 5.34317 5.38338 -0.020306 -0.011442 0.002183
5.11776 6.48011 6.33453 0.005076 -0.003163 -0.005712
6.22784 7.33320 6.32981 -0.005004 0.010035 0.006018
7.17017 6.85088 5.29914 -0.004112 0.004382 -0.001652
6.37920 8.40515 7.20575 0.000505 -0.005363 -0.010992
5.31241 8.60490 8.06929 -0.002981 0.002707 0.001803
4.15738 7.82108 8.02574 0.009501 -0.013269 -0.013588
4.02702 6.72644 7.16847 -0.005495 0.006359 0.000015
3.16053 8.43382 8.94735 -0.002620 -0.010519 -0.009164
5.11724 9.69688 9.05152 0.006955 -0.012873 -0.010155
3.05750 10.71709 10.02642 -0.012520 0.018008 0.015852
1.69598 10.87454 9.74741 -0.010992 0.007138 -0.001904
1.02907 12.04410 10.09976 -0.006954 -0.001582 -0.004607
1.73390 13.11918 10.64777 0.003215 -0.013685 -0.004344
3.06073 12.91863 11.04177 0.002378 0.001967 0.001054
3.71570 11.72046 10.75736 0.000357 0.017632 0.013845
1.50281 3.63534 10.04631 -0.002955 -0.009350 -0.005074
0.10326 3.05974 10.21197 0.003738 0.001289 -0.000119
12.57389 3.57955 9.22654 0.004214 -0.004496 0.003729
12.96817 4.27536 8.13518 -0.000717 0.000603 0.003460
0.90516 4.49498 7.84680 0.002892 -0.006756 -0.005631
1.86519 4.16029 8.73895 0.003563 -0.000461 -0.011986
11.07427 5.82781 7.92301 -0.000044 0.000473 0.005976
10.86368 6.95001 7.00575 -0.000960 0.006127 -0.010830
11.50525 6.66371 5.79153 0.006823 -0.002691 0.006212
12.29345 5.41914 5.97956 -0.002395 0.012443 -0.007939
11.38030 7.49118 4.67782 -0.004918 -0.008809 0.003471
10.62493 8.63874 4.89662 0.003056 -0.007927 0.020804
10.10538 8.96995 6.15031 0.001157 0.001790 0.000231
10.18314 8.13312 7.25036 -0.003470 -0.009949 0.005943
9.33189 10.21971 6.03103 -0.000092 -0.000463 0.020937
10.09489 9.62769 3.92269 0.006768 -0.007676 0.001181
8.61073 11.65218 4.15139 -0.010071 0.021414 -0.003092
7.81430 11.53664 3.00876 -0.010207 0.008446 -0.006197
7.01899 12.60623 2.59789 -0.010118 0.011345 -0.014573
7.02286 0.39186 3.34163 0.008545 -0.004206 0.007915
7.86089 0.51882 4.45462 0.014734 0.004772 0.014460
8.65647 12.86289 4.85369 -0.000186 0.014463 0.013319
5.57576 1.74339 1.94042 -0.008610 0.014660 0.003184
4.38731 2.47160 2.04401 -0.011100 0.003243 -0.000455
3.73970 2.87081 0.87771 -0.003957 0.004330 0.000266
4.25905 2.53932 13.09354 -0.001749 -0.000867 0.012019
5.44575 1.81141 13.01478 0.003601 -0.004130 -0.007390
6.12448 1.42074 0.69741 -0.010359 -0.000655 0.000837
12.04661 6.84080 10.96272 -0.005263 -0.005048 -0.006144
3.39880 8.43358 1.83250 0.003270 0.005043 0.009023
6.19675 2.14186 8.83888 0.004175 0.007960 0.006291
8.40209 7.42782 12.37823 -0.005260 -0.003718 -0.003526
13.40891 12.94949 4.39487 0.001461 0.002640 0.006770
12.28503 1.04950 10.90158 -0.010810 -0.004547 0.003718
6.70322 5.59993 4.87533 0.013203 0.018856 0.004066
3.76233 9.59707 9.49093 -0.000906 -0.007278 0.001990
12.04279 4.99304 7.32830 -0.007034 0.001967 0.001707
9.30661 10.53597 4.66992 -0.002317 0.007264 0.007119
3.77518 11.03466 6.72000 0.010447 0.022048 0.005964
12.14882 4.82845 12.12890 0.002454 0.013704 -0.000454
12.53648 8.92999 10.06464 0.002056 -0.015106 0.011139
3.09118 6.18776 2.44580 -0.013350 -0.002816 0.003423
3.34130 10.42788 0.59095 -0.002652 0.004495 -0.004756
12.28760 11.43108 12.63142 0.005012 0.001868 0.000921
7.73929 1.02906 10.21844 -0.002541 -0.000241 0.005030
4.82214 3.82118 7.96606 0.001580 0.000337 0.005784
9.74906 5.72708 13.30681 -0.006519 0.010841 -0.007183
6.49120 8.41153 11.41349 0.008256 -0.000469 -0.006686
10.93947 2.75623 2.61711 0.004720 -0.002633 -0.002522
11.95245 11.22868 5.04188 -0.000381 0.001894 -0.003618
1.53657 1.26071 4.58746 0.006580 0.000852 0.000603
10.33881 13.27330 10.28879 -0.006238 0.000037 0.010343
2.27021 3.72052 11.01151 0.005185 0.000638 -0.002035
1.23564 1.00476 10.85121 0.009222 -0.000059 0.004536
4.69514 4.39397 5.09419 0.001629 -0.001011 -0.002756
8.16586 7.41224 4.86270 -0.008818 -0.006666 -0.001969
2.02479 8.02730 9.16465 -0.001015 0.006389 0.000789
5.92852 10.53822 9.39061 -0.005807 0.008794 -0.000292
6.19820 1.46487 3.14413 0.005299 -0.008546 0.000159
10.52543 5.62551 9.00508 0.003005 -0.004367 -0.017325
13.04173 4.85348 5.20186 -0.004791 0.003393 -0.003209
8.78001 10.83659 6.93952 0.002772 -0.006393 -0.016679
10.23884 9.65399 2.71549 0.001984 -0.003143 -0.014186
1.35462 9.85472 11.91141 0.003400 0.002369 0.000919
1.02134 5.22061 0.48412 -0.004819 -0.002374 -0.000060
5.23388 10.29939 2.41824 0.001532 0.003792 -0.002409
5.38489 11.56042 4.55240 0.011521 0.008889 -0.002031
2.19573 9.16245 6.17901 -0.012502 0.002157 0.019025
2.05608 7.89148 4.04663 -0.007893 0.003370 0.006867
6.49106 11.49552 6.69968 0.009085 0.001332 -0.001757
7.52182 0.08025 7.70867 0.021104 -0.003004 0.010164
3.62107 1.72758 8.51211 -0.011721 0.000082 0.015007
2.58370 13.08377 7.51546 -0.014189 -0.000231 -0.000866
5.38444 6.18636 9.68355 0.010139 0.010036 0.001594
8.91894 3.28202 11.89368 -0.001734 -0.002461 -0.000594
10.28467 7.68101 0.79272 0.000052 0.003035 0.008881
12.04210 9.40472 0.85124 0.010864 -0.006590 0.009978
10.18588 11.43571 11.01434 0.006962 -0.003141 -0.006279
8.43589 9.70261 10.91988 0.003259 0.002170 0.000392
1.28096 11.79380 0.10368 -0.008004 0.001874 0.003395
1.83694 12.47626 2.42789 -0.001434 -0.006477 -0.001606
11.10133 13.00964 3.24262 -0.003735 -0.000070 0.004597
10.54736 12.22986 0.96628 -0.001331 0.001629 0.000403
1.50346 1.81397 7.61897 0.004602 -0.000176 0.002230
10.91903 12.17699 7.69398 0.004028 0.001869 0.003041
9.80964 1.09871 11.94293 -0.000338 -0.002354 0.000819
9.16875 1.86590 0.71958 -0.010405 0.001166 -0.002145
13.29131 2.66242 1.64609 0.002312 0.004672 0.003591
0.48887 1.84152 12.88642 -0.001258 0.001790 0.002664
8.97178 4.03759 1.17718 0.000552 -0.000416 -0.014791
7.04686 5.20868 2.21348 -0.002058 -0.003956 -0.004798
8.48820 4.12940 6.11771 -0.000241 -0.002026 -0.003558
10.39967 2.89957 5.07165 -0.000297 0.004024 -0.003172
7.25510 9.05381 7.21758 -0.010603 0.000343 0.001418
3.12972 6.11176 7.14807 0.009805 -0.001180 -0.004649
1.12159 10.07499 9.28674 -0.002945 0.005699 -0.004937
13.43157 12.07231 9.93444 -0.008978 -0.001680 -0.002502
3.58832 0.31516 11.56201 0.002326 -0.003510 -0.000108
4.75327 11.59507 11.05433 -0.000234 0.003954 0.004030
13.24804 3.35891 11.22342 0.005269 -0.002086 -0.003270
11.51800 3.41831 9.43869 0.002571 -0.003983 0.000527
1.17380 4.96001 6.89781 -0.003489 -0.003709 -0.000457
2.91770 4.37223 8.55376 -0.005472 -0.003706 -0.007462
11.81156 7.24296 3.70736 -0.001955 -0.003281 0.004037
9.73527 8.37743 8.21401 0.000714 0.001601 -0.003007
7.79309 10.59723 2.45761 -0.006144 -0.007715 -0.007763
6.36343 12.49041 1.73643 -0.003153 -0.004872 -0.005694
7.84668 1.45564 5.00830 -0.002761 -0.013297 -0.009710
9.28806 12.95697 5.73480 -0.002382 0.007066 0.001676
4.00262 2.72951 3.03180 0.010130 -0.004648 0.002688
2.82008 3.45363 0.95305 0.009748 -0.004026 0.007519
5.86110 1.52756 12.04793 -0.000597 -0.007053 -0.003810
7.06250 0.87339 0.62045 0.009595 -0.008383 -0.001210
11.26671 6.58775 10.34794 -0.008804 -0.004300 -0.006650
3.73476 2.85367 12.19339 -0.000439 -0.000536 0.001092
-----------------------------------------------------------------------------------
total drift: -0.011416 -0.024984 0.019651
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4266101956 eV
energy without entropy= -1428.4742856978 energy(sigma->0) = -1428.44250203
d Force = 0.3841762E-03[ 0.327E-03, 0.441E-03] d Energy = 0.3903076E-03-0.613E-05
d Force = 0.8722397E+00[ 0.872E+00, 0.872E+00] d Ewald = 0.8722403E+00-0.623E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000390 1 .order -0.000384 -0.000441 -0.000327
(g-gl).g = 0.178E-02 g.g = 0.288E-02 gl.gl = 0.324E-02
g(Force) = 0.288E-02 g(Stress)= 0.000E+00 ortho = 0.993E-04
gamma = 0.54832
trial = 0.15033
opt step = 0.58354 (harmonic = 0.58354) maximal distance =0.00313398
next E = -1428.427076 (d E = -0.00086)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.3923825E-03 (-0.5203040E-01)
number of electron 692.0000013 magnetization
augmentation part 29.5164147 magnetization
free energy = -0.142842622569E+04 energy without entropy= -0.142847351132E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.8461428E-03 (-0.1094305E-02)
number of electron 692.0000013 magnetization
augmentation part 29.5163364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9707
0.9707
free energy = -0.142842707183E+04 energy without entropy= -0.142847431316E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) : 0.6743979E-04 (-0.2986432E-04)
number of electron 692.0000013 magnetization
augmentation part 29.5162260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
0.9693 1.9835
free energy = -0.142842700439E+04 energy without entropy= -0.142847416818E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.3176050E-05 (-0.1466592E-04)
number of electron 692.0000013 magnetization
augmentation part 29.5161905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
2.2987 0.9547 0.9547
free energy = -0.142842700122E+04 energy without entropy= -0.142847397482E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 5) ---------------------------------------
eigenvalue-minimisations : 764
total energy-change (2. order) : 0.6322734E-06 (-0.2948661E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5161905 magnetization
free energy = -0.142842700059E+04 energy without entropy= -0.142847391723E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1041 2 -55.1917 3 -55.2096 4 -57.1281 5 -55.0485
6 -55.2585 7 -55.2731 8 -55.1582 9 -57.1986 10 -57.2213
11 -55.3210 12 -54.3991 13 -54.2831 14 -55.8347 15 -54.3378
16 -54.4519 17 -55.6436 18 -54.2235 19 -54.3185 20 -55.3584
21 -54.3753 22 -54.2091 23 -57.3746 24 -55.4882 25 -55.4843
26 -57.4256 27 -55.3900 28 -55.4974 29 -55.4597 30 -55.3081
31 -57.3543 32 -57.4035 33 -55.2723 34 -54.0749 35 -54.0281
36 -55.3918 37 -53.8435 38 -54.1050 39 -55.5317 40 -54.0996
41 -54.2666 42 -55.2141 43 -54.2260 44 -54.0817 45 -57.2668
46 -55.2933 47 -55.3725 48 -57.2569 49 -55.2389 50 -55.4473
51 -55.2135 52 -55.1613 53 -56.9025 54 -57.4617 55 -55.3300
56 -54.1576 57 -54.2479 58 -55.6537 59 -54.1344 60 -54.2290
61 -55.9355 62 -54.3367 63 -54.5142 64 -55.3581 65 -54.6252
66 -54.4693 67 -57.1763 68 -55.3499 69 -55.3513 70 -57.2392
71 -55.1957 72 -55.2980 73 -55.3401 74 -55.2731 75 -57.2840
76 -57.1334 77 -55.2688 78 -54.1350 79 -54.1879 80 -55.7153
81 -54.0985 82 -54.1494 83 -56.4200 84 -54.9888 85 -54.9781
86 -56.0028 87 -55.1485 88 -54.5908 89 -57.8310 90 -55.5595
91 -55.5695 92 -57.6826 93 -55.3766 94 -55.4023 95 -55.3819
96 -55.3609 97 -57.3058 98 -57.2527 99 -55.3974 100 -54.4958
101 -54.3801 102 -55.8120 103 -54.2631 104 -54.4725 105 -55.4102
106 -53.7348 107 -53.8010 108 -53.6004 109 -53.9284 110 -53.9983
111 -70.2273 112 -70.5740 113 -70.8612 114 -70.8184 115 -70.6451
116 -70.5292 117 -70.5494 118 -70.6563 119 -71.1486 120 -70.7579
121 -77.2351 122 -75.7987 123 -75.7744 124 -75.9018 125 -75.9575
126 -76.8228 127 -76.0483 128 -76.1480 129 -76.1018 130 -76.1095
131 -77.2598 132 -76.0461 133 -75.8936 134 -75.4857 135 -75.7302
136 -77.1673 137 -75.8099 138 -75.9788 139 -75.9727 140 -75.8433
141 -77.0761 142 -76.6595 143 -76.4078 144 -76.0220 145 -75.9443
146 -37.9132 147 -38.0709 148 -37.5831 149 -37.5915 150 -37.7167
151 -37.7320 152 -37.4528 153 -37.4624 154 -37.7170 155 -37.6177
156 -38.3657 157 -38.1671 158 -37.2369 159 -37.3755 160 -36.9300
161 -37.2476 162 -37.2898 163 -37.3819 164 -37.5364 165 -37.3963
166 -38.2451 167 -38.0800 168 -37.1950 169 -37.6747 170 -37.3683
171 -37.3972 172 -37.5734 173 -37.6828 174 -37.9952 175 -37.8252
176 -38.1426 177 -38.2245 178 -37.2352 179 -37.6449 180 -37.3351
181 -37.1616 182 -37.8404 183 -38.0597 184 -38.1511 185 -37.7161
186 -38.2905 187 -38.3271 188 -37.6577 189 -37.6989 190 -37.5516
191 -37.7704 192 -36.8259 193 -36.9971 194 -37.2899 195 -37.5283
196 -39.8070 197 -36.7681
E-fermi : -0.3377 XC(G=0): -7.3938 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9516 2.00000
2 -22.6522 2.00000
3 -22.6331 2.00000
4 -22.5835 2.00000
5 -22.5823 2.00000
6 -22.5332 2.00000
7 -22.5060 2.00000
8 -22.4919 2.00000
9 -22.4279 2.00000
10 -22.3966 2.00000
11 -22.3574 2.00000
12 -22.3500 2.00000
13 -22.3114 2.00000
14 -22.2429 2.00000
15 -22.1800 2.00000
16 -22.0553 2.00000
17 -22.0435 2.00000
18 -21.9336 2.00000
19 -21.8828 2.00000
20 -21.8459 2.00000
21 -21.8380 2.00000
22 -21.8178 2.00000
23 -21.7540 2.00000
24 -21.6953 2.00000
25 -21.4686 2.00000
26 -20.2419 2.00000
27 -19.9103 2.00000
28 -19.8445 2.00000
29 -19.8370 2.00000
30 -19.7300 2.00000
31 -19.6920 2.00000
32 -19.6869 2.00000
33 -19.6604 2.00000
34 -19.6200 2.00000
35 -19.3379 2.00000
36 -18.1249 2.00000
37 -18.0555 2.00000
38 -17.9295 2.00000
39 -17.8962 2.00000
40 -17.7058 2.00000
41 -17.2428 2.00000
42 -17.0911 2.00000
43 -17.0752 2.00000
44 -16.9303 2.00000
45 -16.8592 2.00000
46 -16.8028 2.00000
47 -16.7279 2.00000
48 -16.6465 2.00000
49 -16.5488 2.00000
50 -16.3504 2.00000
51 -15.9784 2.00000
52 -15.9097 2.00000
53 -15.8188 2.00000
54 -15.7084 2.00000
55 -15.5765 2.00000
56 -15.3192 2.00000
57 -15.2369 2.00000
58 -15.2050 2.00000
59 -15.0349 2.00000
60 -14.9625 2.00000
61 -14.9464 2.00000
62 -14.7382 2.00000
63 -14.7062 2.00000
64 -14.6790 2.00000
65 -14.3794 2.00000
66 -14.2882 2.00000
67 -14.2478 2.00000
68 -14.1818 2.00000
69 -14.1513 2.00000
70 -14.1300 2.00000
71 -14.0423 2.00000
72 -13.9832 2.00000
73 -13.9408 2.00000
74 -13.9319 2.00000
75 -13.8825 2.00000
76 -13.8228 2.00000
77 -13.6651 2.00000
78 -13.5907 2.00000
79 -13.4456 2.00000
80 -13.3337 2.00000
81 -12.9973 2.00000
82 -12.8745 2.00000
83 -12.8477 2.00000
84 -12.7418 2.00000
85 -12.6149 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3865.91941 -72.95700 -2933.31876 -185.54588 2254.74617 1118.93197
Hartree 5944.45010 9552.74246 6532.12422 -321.92125 1152.11862 206.25323
E(xc) -2772.87178 -2775.04226 -2772.33832 1.07474 5.77595 4.89102
Local -10716.73966-18215.49393-12292.07722 536.26206 -3335.63077 -1244.96900
n-local -1260.23079 -1258.91156 -1258.65341 -8.21811 -0.10805 -5.10879
augment 137.01598 139.31497 140.78499 -0.41743 2.29797 0.20148
Kinetic 11611.01153 11711.81877 11661.64420 -19.90560 -80.31908 -75.96431
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4664780 -13.7110118 -17.0167534 1.3285265 -1.1191904 4.2356105
in kB -12.1645848 -9.0319749 -11.2095950 0.8751519 -0.7372541 2.7901608
external PRESSURE = -10.8020516 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
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length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.563E+02 0.209E+01 0.152E+02 0.606E+02 -.346E+01 -.189E+02 -.435E+01 0.137E+01 0.369E+01 0.630E-03 -.307E-03 -.171E-03
-.709E+02 -.882E+01 -.120E+02 0.765E+02 0.901E+01 0.137E+02 -.560E+01 -.193E+00 -.169E+01 0.326E-03 -.878E-03 0.186E-03
0.457E+02 -.279E+02 -.236E+02 -.500E+02 0.294E+02 0.272E+02 0.433E+01 -.155E+01 -.356E+01 -.395E-04 0.121E-03 0.499E-03
0.754E+02 -.174E+01 0.899E+01 -.810E+02 0.138E+01 -.107E+02 0.559E+01 0.366E+00 0.169E+01 -.314E-03 -.125E-03 -.238E-03
-.521E+02 -.359E+02 0.296E+02 0.568E+02 0.395E+02 -.298E+02 -.473E+01 -.357E+01 0.235E+00 0.568E-03 -.255E-03 0.193E-03
0.484E+02 0.321E+02 -.577E+01 -.532E+02 -.357E+02 0.598E+01 0.472E+01 0.357E+01 -.199E+00 -.870E-04 -.335E-03 0.137E-03
0.657E+02 0.180E+02 0.124E+02 -.698E+02 -.202E+02 -.162E+02 0.417E+01 0.217E+01 0.375E+01 0.373E-04 -.677E-05 -.373E-03
0.653E+02 0.132E+02 -.866E+01 -.709E+02 -.135E+02 0.102E+02 0.556E+01 0.275E+00 -.158E+01 0.167E-03 0.272E-03 -.257E-04
-.620E+02 -.320E+02 -.495E+02 0.660E+02 0.336E+02 0.533E+02 -.403E+01 -.165E+01 -.384E+01 0.409E-05 0.400E-03 0.558E-04
-.708E+02 -.852E+01 -.314E+02 0.766E+02 0.827E+01 0.300E+02 -.576E+01 0.245E+00 0.134E+01 0.164E-03 -.603E-04 -.535E-03
0.113E+02 -.665E+01 0.422E+02 -.105E+02 0.694E+01 -.481E+02 -.776E+00 -.288E+00 0.589E+01 0.282E-04 0.451E-03 -.216E-04
0.481E+02 -.339E+02 0.471E+02 -.520E+02 0.367E+02 -.504E+02 0.385E+01 -.280E+01 0.333E+01 -.177E-03 0.602E-03 0.407E-03
-.160E+01 0.142E+02 -.598E+02 0.111E+01 -.140E+02 0.655E+02 0.485E+00 -.260E+00 -.568E+01 -.124E-03 0.380E-03 0.272E-03
-.372E+02 0.288E+02 -.384E+02 0.412E+02 -.314E+02 0.416E+02 -.399E+01 0.263E+01 -.321E+01 0.255E-03 0.321E-03 0.208E-03
-.408E+02 -.251E+02 -.983E+01 0.455E+02 0.287E+02 0.994E+01 -.474E+01 -.358E+01 -.112E+00 -.623E-03 0.136E-03 -.271E-03
0.555E+02 0.315E+02 0.187E+02 -.604E+02 -.349E+02 -.189E+02 0.487E+01 0.336E+01 0.115E+00 0.407E-03 0.747E-03 -.475E-03
0.413E+02 0.308E+02 0.393E+02 -.445E+02 -.352E+02 -.418E+02 0.323E+01 0.443E+01 0.245E+01 0.667E-03 0.418E-03 -.130E-03
0.480E+02 0.295E+02 0.121E+02 -.539E+02 -.295E+02 -.130E+02 0.589E+01 0.521E-02 0.862E+00 0.103E-02 -.399E-03 -.284E-03
-.456E+02 -.327E+02 -.476E+02 0.484E+02 0.370E+02 0.504E+02 -.281E+01 -.426E+01 -.282E+01 -.327E-03 -.905E-03 -.738E-03
-.680E+02 -.666E+01 -.523E+02 0.737E+02 0.595E+01 0.539E+02 -.575E+01 0.706E+00 -.158E+01 -.594E-03 -.159E-03 -.369E-03
0.561E+01 -.261E+02 -.576E+02 -.730E+01 0.278E+02 0.628E+02 0.169E+01 -.165E+01 -.520E+01 0.265E-03 -.726E-04 -.429E-03
0.733E+02 0.113E+02 -.656E+00 -.790E+02 -.121E+02 0.183E+01 0.573E+01 0.768E+00 -.118E+01 0.763E-04 0.871E-04 -.966E-04
-.334E+02 -.266E+02 0.658E+02 0.349E+02 0.290E+02 -.710E+02 -.150E+01 -.241E+01 0.520E+01 0.405E-03 -.291E-04 -.184E-03
-.412E+02 -.178E+02 0.146E+02 0.469E+02 0.189E+02 -.156E+02 -.576E+01 -.109E+01 0.102E+01 0.118E-03 -.224E-03 -.500E-03
-.405E+02 0.213E+02 0.632E+02 0.428E+02 -.226E+02 -.684E+02 -.231E+01 0.135E+01 0.526E+01 0.248E-03 -.135E-03 0.462E-04
0.241E+02 -.179E+02 -.569E+02 -.265E+02 0.192E+02 0.622E+02 0.239E+01 -.137E+01 -.523E+01 -.251E-03 -.437E-04 -.141E-03
0.227E+02 0.496E+02 0.548E+02 -.227E+02 -.546E+02 -.578E+02 0.520E-01 0.504E+01 0.299E+01 -.848E-03 -.959E-03 0.171E-03
0.379E+02 0.218E+02 0.611E+02 -.414E+02 -.225E+02 -.658E+02 0.353E+01 0.637E+00 0.464E+01 -.748E-03 -.112E-02 -.451E-04
0.118E-01 -.452E+02 -.374E+02 -.123E+00 0.503E+02 0.404E+02 0.110E+00 -.507E+01 -.295E+01 -.117E-03 -.189E-03 0.676E-03
-.279E+02 -.336E+02 -.467E+02 0.313E+02 0.341E+02 0.514E+02 -.334E+01 -.492E+00 -.477E+01 -.324E-03 -.140E-03 0.500E-03
0.379E+02 -.157E+02 -.441E+02 -.399E+02 0.171E+02 0.495E+02 0.207E+01 -.142E+01 -.534E+01 -.331E-03 0.603E-03 0.525E-03
0.437E+02 -.287E+02 -.176E+02 -.486E+02 0.318E+02 0.181E+02 0.483E+01 -.310E+01 -.421E+00 -.302E-03 0.613E-03 0.530E-04
-.143E+02 0.263E+02 0.247E+02 0.165E+02 -.279E+02 -.298E+02 -.220E+01 0.155E+01 0.508E+01 -.737E-04 -.514E-03 -.107E-02
-.400E+02 0.361E+02 0.207E+02 0.450E+02 -.390E+02 -.211E+02 -.495E+01 0.291E+01 0.471E+00 0.145E-03 -.476E-03 -.494E-03
0.564E+02 0.243E+01 0.321E+02 -.620E+02 -.427E+01 -.365E+02 0.556E+01 0.185E+01 0.435E+01 0.138E-03 0.130E-03 0.664E-04
0.916E+01 -.173E+02 0.175E+02 -.121E+02 0.191E+02 -.224E+02 0.293E+01 -.177E+01 0.486E+01 -.535E-03 -.214E-04 -.960E-03
-----------------------------------------------------------------------------------------------
0.940E+01 0.588E+01 0.606E+02 0.119E-11 -.799E-12 -.373E-12 -.941E+01 -.587E+01 -.606E+02 -.193E-02 -.183E-01 -.189E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58020 5.94665 11.88186 -0.004681 0.004379 -0.000092
0.28117 6.63876 12.47613 0.005461 -0.012055 0.012129
0.37776 7.90974 11.89162 -0.007915 -0.001560 -0.008552
12.77025 8.02840 10.85870 -0.005377 -0.017725 0.009445
1.30835 8.84786 12.32201 0.013476 -0.003175 0.013891
2.12132 8.43024 13.36924 0.003911 0.019383 -0.003123
2.03891 7.14962 0.46353 0.012757 -0.003878 0.020432
1.12181 6.20288 0.02455 -0.011433 0.001059 -0.008435
2.89218 7.11647 1.67900 -0.000826 -0.015577 0.007418
3.02374 9.25700 0.73567 0.001013 0.016173 -0.008743
3.65408 9.01181 3.10752 -0.004410 -0.006765 -0.023096
4.59112 10.03212 3.25429 0.007123 0.012416 0.003643
4.67255 10.74375 4.45260 0.020085 0.008778 -0.012627
3.81252 10.41294 5.49755 0.001360 -0.005008 -0.002671
2.87812 9.37924 5.35704 -0.012206 -0.010814 0.016115
2.79901 8.67921 4.16711 -0.007502 0.005230 0.015818
4.46323 12.20451 7.02352 0.012109 0.006806 0.006657
5.85174 12.30231 7.05051 0.000549 0.014074 0.007785
6.43795 0.02524 7.62627 0.039086 -0.026270 -0.016597
5.63266 1.03326 8.15570 -0.010482 0.001934 -0.000950
4.24009 0.94220 8.08594 -0.021779 0.013834 0.006804
3.66103 13.22614 7.51779 -0.012083 0.007695 0.003506
7.17460 2.04934 9.86464 0.011130 -0.010498 0.014089
7.29628 3.41955 10.43267 0.016697 0.020120 0.025505
6.34753 4.23757 9.81116 0.005900 -0.012189 -0.000330
5.66994 3.44350 8.76423 0.020130 -0.002954 0.018570
6.14233 5.56804 10.16203 0.007619 0.014972 0.014877
7.00830 6.04847 11.13679 -0.014220 -0.011101 -0.016229
7.98016 5.23883 11.73103 -0.004296 0.010585 0.006105
8.14729 3.89357 11.42571 -0.011394 -0.027168 -0.018411
8.83335 6.09025 12.58659 -0.023357 0.015057 -0.019586
7.20222 7.44074 11.62283 0.008970 -0.012398 0.000429
9.27208 8.54234 12.55851 0.003944 0.008868 -0.002535
10.27238 8.48410 0.06370 -0.010741 -0.013839 -0.003487
11.27117 9.44700 0.08487 0.007100 0.022453 -0.011557
11.25367 10.49265 12.63640 0.012062 0.001947 0.004028
10.22388 10.59397 11.70159 0.025543 0.015671 0.010938
9.23509 9.61740 11.65612 -0.010075 -0.015579 -0.003814
12.61453 11.92355 0.41813 0.010961 0.010118 0.012664
0.48255 12.05121 0.79798 -0.001294 -0.000309 0.006250
0.79732 12.44299 2.10537 -0.013145 0.002352 0.000209
13.23468 12.73955 2.99549 0.003112 -0.005120 -0.006737
11.90185 12.71855 2.56178 0.009535 0.001642 -0.001925
11.58721 12.29716 1.28677 0.001283 -0.002336 -0.002665
12.56762 12.25867 5.28553 -0.001062 -0.004058 -0.011353
12.61915 12.97220 6.56628 -0.003893 -0.002985 -0.001491
0.21155 0.47855 6.50757 -0.001634 0.002591 0.009590
0.70134 0.52971 5.08563 -0.009467 -0.012257 -0.005408
0.63375 1.16052 7.64561 -0.003452 0.007717 0.010546
13.32879 0.96166 8.79176 0.023596 -0.009017 -0.031545
12.15783 0.20980 8.75914 -0.008764 -0.002411 -0.000545
11.78873 12.83665 7.66719 0.018221 0.010248 -0.010610
11.45672 0.31988 10.04922 -0.011614 0.004525 0.006567
0.05524 1.48547 10.20738 -0.009611 0.016246 0.015571
11.92636 1.46390 12.21813 0.002644 0.002052 -0.007866
10.57743 1.47143 12.61874 0.001034 -0.004533 -0.005563
10.21533 1.91149 0.41969 -0.013126 -0.000802 0.003664
11.18715 2.37926 1.30542 -0.003686 -0.002508 -0.013994
12.53142 2.34740 0.92936 0.015829 0.006353 0.013037
12.90221 1.88084 13.14254 0.003926 -0.001962 -0.002142
9.78912 3.36856 3.06083 -0.008090 0.002197 -0.004136
8.83813 4.00294 2.25431 0.007739 -0.005696 -0.019149
7.76557 4.67958 2.83991 0.010805 -0.010152 -0.011282
7.63355 4.72486 4.22501 -0.008582 0.001725 0.011306
8.58107 4.07705 5.03008 0.003128 -0.001796 -0.006293
9.64811 3.39760 4.45602 0.003754 -0.002580 0.016127
5.39243 5.34316 5.38260 0.012796 0.001756 -0.004284
5.11708 6.48004 6.33357 -0.006548 0.002235 0.005574
6.22690 7.33351 6.32926 0.003548 -0.016837 -0.022724
7.16955 6.85106 5.29816 -0.018498 -0.004993 0.008195
6.37854 8.40489 7.20491 -0.010246 0.008246 0.010734
5.31183 8.60461 8.06895 0.003426 -0.006187 -0.008935
4.15695 7.82038 8.02522 0.008289 0.003897 -0.000379
4.02636 6.72628 7.16797 -0.000476 -0.009082 -0.014688
3.16001 8.43278 8.94707 -0.015482 -0.009566 -0.002587
5.11676 9.69618 9.05121 0.001176 -0.002002 -0.000322
3.05655 10.71664 10.02673 0.017230 0.001779 0.011975
1.69545 10.87430 9.74731 -0.019503 -0.005341 -0.008117
1.02890 12.04382 10.09955 0.000600 0.011406 0.002368
1.73427 13.11851 10.64804 -0.025753 0.009052 -0.007988
3.06063 12.91765 11.04239 0.002354 0.012952 0.004309
3.71520 11.71984 10.75805 0.001494 -0.008580 0.002946
1.50314 3.63504 10.04551 -0.012799 -0.003270 -0.029972
0.10324 3.05983 10.21197 0.025247 -0.002194 -0.029755
12.57418 3.57951 9.22643 -0.011546 0.006562 -0.009392
12.96795 4.27533 8.13447 0.002222 -0.011079 0.020041
0.90500 4.49417 7.84542 -0.001946 -0.008832 0.004637
1.86532 4.15943 8.73713 -0.007408 -0.009229 0.009366
11.07396 5.82791 7.92309 0.007661 0.001028 -0.014752
10.86288 6.95007 7.00541 0.010257 -0.011331 -0.008303
11.50463 6.66335 5.79113 -0.007978 0.014836 0.010061
12.29259 5.41920 5.97886 -0.009172 0.011160 0.013579
11.37919 7.49104 4.67755 0.002871 -0.016246 0.003617
10.62430 8.63863 4.89672 -0.003854 0.004673 0.010706
10.10468 8.97002 6.15025 0.007168 -0.007985 0.007614
10.18243 8.13293 7.25021 -0.005793 -0.001990 0.003893
9.33173 10.21975 6.03147 -0.005225 0.010288 0.001794
10.09451 9.62800 3.92272 0.001648 0.001422 -0.003424
8.61024 11.65280 4.15132 0.001371 0.025475 0.023030
7.81396 11.53721 3.00903 -0.018151 -0.005834 -0.024144
7.01866 12.60696 2.59794 0.005233 0.006244 0.004439
7.02306 0.39231 3.34206 -0.008217 0.007202 -0.008613
7.86091 0.51946 4.45504 0.005456 0.002988 0.003262
8.65607 12.86367 4.85404 0.002321 -0.004548 0.003662
5.57579 1.74408 1.94066 -0.011514 0.010884 -0.012017
4.38728 2.47237 2.04430 0.003310 -0.003098 -0.006315
3.73947 2.87131 0.87816 0.000712 0.000177 -0.008151
4.25839 2.53924 13.09396 0.010441 -0.008529 0.007045
5.44537 1.81092 13.01476 -0.020333 0.010869 0.000013
6.12408 1.42061 0.69735 0.001093 -0.004050 0.010418
12.04598 6.84012 10.96327 -0.005407 0.001670 -0.009982
3.39813 8.43300 1.83284 0.017671 0.009501 0.035890
6.19684 2.14200 8.84000 0.008615 0.011572 0.007264
8.40258 7.42847 12.37789 0.004308 0.005340 -0.001986
13.41012 12.94952 4.39467 -0.002381 -0.000634 0.018485
12.28518 1.04959 10.90161 -0.004011 -0.006688 -0.013010
6.70315 5.60018 4.87429 -0.024313 0.012421 0.018102
3.76169 9.59596 9.49096 -0.005637 0.009860 0.006780
12.04255 4.99313 7.32808 -0.013444 0.008621 -0.000890
9.30620 10.53662 4.67044 0.006899 -0.005869 -0.010309
3.77546 11.03571 6.72029 -0.008791 -0.010982 -0.012620
12.14810 4.82784 12.12942 0.000769 0.011272 0.000957
12.53633 8.92890 10.06459 0.004908 -0.015150 0.014068
3.09073 6.18681 2.44656 -0.015417 0.022801 -0.010553
3.34219 10.42687 0.59022 -0.009791 -0.030635 0.005169
12.28953 11.43154 12.63121 -0.019135 -0.022925 -0.009965
7.73838 1.02916 10.22076 -0.008154 0.006601 -0.000439
4.82342 3.82139 7.96583 -0.011164 0.006684 -0.006649
9.74872 5.72802 13.30756 0.019139 -0.003854 0.011713
6.49208 8.41238 11.41287 0.000824 0.011418 -0.009971
10.93943 2.75599 2.61722 -0.001691 0.000581 -0.000664
11.95265 11.22913 5.04130 0.002765 0.007890 -0.000137
1.53834 1.25998 4.58785 0.013991 0.007434 0.000179
10.33873 13.27387 10.28864 0.001413 0.000457 0.003147
2.27068 3.72078 11.01017 0.014471 0.001854 0.008131
1.23599 1.00516 10.85141 0.018602 -0.025765 -0.003994
4.69431 4.39404 5.09335 -0.004990 -0.009762 -0.004935
8.16514 7.41211 4.86181 0.008166 0.007699 -0.006533
2.02413 8.02621 9.16475 0.011668 0.008140 -0.004746
5.92765 10.53793 9.39043 -0.009954 0.001854 -0.004253
6.19841 1.46582 3.14404 0.016809 -0.017058 0.012840
10.52534 5.62545 9.00498 -0.003300 -0.004944 -0.004388
13.04039 4.85341 5.20128 0.009386 -0.006272 -0.019260
8.77995 10.83685 6.93968 -0.002091 -0.002635 -0.001322
10.23868 9.65485 2.71536 -0.000977 -0.004790 0.006368
1.35480 9.85347 11.91096 0.002822 0.004406 0.000515
1.02035 5.22019 0.48511 -0.004714 -0.008104 0.003081
5.23404 10.29857 2.41849 0.003030 0.004200 -0.006696
5.38547 11.56035 4.55215 -0.001375 -0.005950 -0.004477
2.19530 9.16364 6.17932 -0.002088 0.003718 0.003745
2.05533 7.89185 4.04746 -0.007906 0.002296 0.003126
6.49129 11.49599 6.69978 0.009338 -0.001559 -0.003095
7.52247 0.08017 7.70973 -0.010110 -0.005692 0.006554
3.62098 1.72785 8.51387 0.002949 -0.018807 0.004035
2.58388 13.08412 7.51619 -0.009725 0.000247 -0.001412
5.38534 6.18691 9.68253 0.015908 0.004641 0.005029
8.91819 3.28241 11.89579 -0.007701 0.004500 -0.003015
10.28455 7.68177 0.79302 -0.000641 0.005345 0.007331
12.04189 9.40528 0.85175 0.020862 -0.006298 0.019839
10.18787 11.43550 11.01346 0.005580 0.007804 -0.014371
8.43804 9.70306 10.91874 -0.005413 0.003274 -0.006670
1.28237 11.79384 0.10364 -0.003482 0.000342 0.000184
1.83822 12.47625 2.42768 0.010097 -0.005928 0.001858
11.10259 13.01004 3.24243 -0.001268 -0.001030 0.001488
10.54893 12.23039 0.96590 -0.002565 0.001063 -0.000832
1.50471 1.81336 7.61927 -0.001997 -0.004266 0.000524
10.91905 12.17786 7.69329 -0.002968 -0.002926 0.003184
9.81011 1.09843 11.94280 0.001494 -0.001672 0.001856
9.16889 1.86527 0.71957 -0.001881 0.001366 -0.005062
13.29160 2.66252 1.64623 -0.005448 0.001593 -0.002724
0.48911 1.84174 12.88668 0.001549 0.001592 0.002331
8.97142 4.03707 1.17674 -0.000452 -0.001536 -0.003188
7.04632 5.20820 2.21278 -0.003127 -0.002897 -0.005293
8.48782 4.13027 6.11716 -0.001606 -0.000987 0.001955
10.39941 2.90043 5.07183 -0.002333 0.004842 -0.004209
7.25431 9.05330 7.21680 -0.004033 0.005255 0.000956
3.12904 6.11152 7.14770 0.010933 -0.000160 -0.004545
1.12086 10.07467 9.28647 0.001162 0.010575 -0.002397
13.43171 12.07238 9.93401 -0.017844 0.000119 -0.003398
3.58833 0.31369 11.56285 0.004701 0.002991 0.003201
4.75254 11.59389 11.05531 0.002201 0.003358 0.004110
13.24859 3.35896 11.22265 -0.002700 0.003678 0.021001
11.51802 3.41868 9.43910 0.012119 -0.002316 -0.001995
1.17347 4.95877 6.89660 -0.001240 0.002024 -0.012360
2.91771 4.37083 8.55187 0.000645 -0.001869 -0.009915
11.81017 7.24286 3.70693 -0.002445 -0.002424 0.004585
9.73464 8.37721 8.21391 0.000997 0.001102 -0.002689
7.79251 10.59721 2.45773 -0.005246 0.009517 0.002053
6.36328 12.49079 1.73693 -0.011690 -0.003349 -0.016458
7.84636 1.45612 5.00825 -0.001694 -0.002920 -0.002445
9.28742 12.95776 5.73498 0.003917 0.005473 0.009096
4.00354 2.73072 3.03194 0.003833 -0.001799 0.013545
2.82017 3.45423 0.95359 0.003479 -0.000463 0.007397
5.86013 1.52697 12.04792 0.001951 -0.009205 -0.008421
7.06241 0.87301 0.62022 -0.001979 -0.001778 0.001020
11.26613 6.58708 10.34815 -0.003738 -0.002823 -0.002545
3.73375 2.85314 12.19378 0.001212 -0.000723 0.003532
-----------------------------------------------------------------------------------
total drift: -0.011036 -0.015201 0.024187
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4270005855 eV
energy without entropy= -1428.4739172332 energy(sigma->0) = -1428.44263947
d Force = 0.3841709E-03[-0.175E-03, 0.943E-03] d Energy = 0.3903900E-03-0.622E-05
d Force = 0.2513507E+01[ 0.251E+01, 0.251E+01] d Ewald = 0.2513507E+01 0.469E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1441915E-03 (-0.9017090E-02)
number of electron 692.0000014 magnetization
augmentation part 29.5159303 magnetization
free energy = -0.142842714541E+04 energy without entropy= -0.142847402500E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.1520349E-03 (-0.1889341E-03)
number of electron 692.0000014 magnetization
augmentation part 29.5157646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9608
0.9608
free energy = -0.142842729744E+04 energy without entropy= -0.142847418156E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.1083736E-04 (-0.4282437E-05)
number of electron 692.0000014 magnetization
augmentation part 29.5157863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
0.9530 2.0474
free energy = -0.142842728661E+04 energy without entropy= -0.142847413153E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 724
total energy-change (2. order) : 0.3710011E-07 (-0.2530423E-05)
number of electron 692.0000014 magnetization
augmentation part 29.5157863 magnetization
free energy = -0.142842728657E+04 energy without entropy= -0.142847406524E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1040 2 -55.1916 3 -55.2097 4 -57.1277 5 -55.0486
6 -55.2585 7 -55.2733 8 -55.1582 9 -57.1996 10 -57.2215
11 -55.3225 12 -54.4003 13 -54.2846 14 -55.8364 15 -54.3393
16 -54.4533 17 -55.6449 18 -54.2243 19 -54.3196 20 -55.3595
21 -54.3762 22 -54.2098 23 -57.3750 24 -55.4880 25 -55.4844
26 -57.4259 27 -55.3902 28 -55.4974 29 -55.4601 30 -55.3081
31 -57.3542 32 -57.4030 33 -55.2719 34 -54.0747 35 -54.0280
36 -55.3911 37 -53.8434 38 -54.1048 39 -55.5305 40 -54.0988
41 -54.2659 42 -55.2135 43 -54.2255 44 -54.0810 45 -57.2665
46 -55.2928 47 -55.3722 48 -57.2563 49 -55.2384 50 -55.4471
51 -55.2135 52 -55.1609 53 -56.9023 54 -57.4618 55 -55.3296
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101 -54.3795 102 -55.8114 103 -54.2622 104 -54.4718 105 -55.4094
106 -53.7343 107 -53.8004 108 -53.5999 109 -53.9282 110 -53.9981
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116 -70.5288 117 -70.5498 118 -70.6553 119 -71.1487 120 -70.7565
121 -77.2371 122 -75.7978 123 -75.7750 124 -75.9024 125 -75.9595
126 -76.8202 127 -76.0491 128 -76.1480 129 -76.1006 130 -76.1082
131 -77.2588 132 -76.0468 133 -75.8915 134 -75.4858 135 -75.7296
136 -77.1664 137 -75.8100 138 -75.9783 139 -75.9730 140 -75.8444
141 -77.0744 142 -76.6593 143 -76.4072 144 -76.0222 145 -75.9443
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151 -37.7340 152 -37.4528 153 -37.4623 154 -37.7172 155 -37.6181
156 -38.3652 157 -38.1665 158 -37.2368 159 -37.3747 160 -36.9308
161 -37.2485 162 -37.2895 163 -37.3813 164 -37.5345 165 -37.3951
166 -38.2446 167 -38.0793 168 -37.1942 169 -37.6737 170 -37.3680
171 -37.3969 172 -37.5727 173 -37.6821 174 -37.9948 175 -37.8255
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181 -37.1625 182 -37.8410 183 -38.0599 184 -38.1516 185 -37.7164
186 -38.2909 187 -38.3280 188 -37.6572 189 -37.6983 190 -37.5528
191 -37.7707 192 -36.8255 193 -36.9976 194 -37.2891 195 -37.5265
196 -39.8066 197 -36.7663
E-fermi : -0.3370 XC(G=0): -7.3938 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.120 -4.354 -0.449 -0.029 -0.317 -0.105 -0.003 -0.071
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3867.05142 -74.30397 -2932.04057 -184.87549 2254.76882 1119.43745
Hartree 5943.83755 9551.62610 6532.75169 -321.66097 1152.13170 206.64547
E(xc) -2772.86491 -2775.03458 -2772.32566 1.07683 5.77605 4.89134
Local -10715.08921-18213.03569-12293.91434 535.38028 -3335.65515 -1245.86259
n-local -1260.20276 -1258.90197 -1258.63809 -8.22898 -0.10279 -5.10697
augment 137.01669 139.31442 140.78372 -0.41748 2.29800 0.20081
Kinetic 11610.98575 11711.81072 11661.50395 -19.95340 -80.34427 -75.99929
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.5507593 -13.7074336 -17.0617661 1.3208029 -1.1276426 4.2062324
in kB -12.2201042 -9.0296178 -11.2392466 0.8700640 -0.7428219 2.7708083
external PRESSURE = -10.8296562 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.937E+01 0.590E+01 0.606E+02 0.145E-11 0.156E-12 0.771E-12 -.936E+01 -.587E+01 -.605E+02 -.147E-01 -.409E-01 -.615E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57981 5.94645 11.88212 -0.000357 0.005077 0.001528
0.28101 6.63847 12.47647 -0.000838 -0.011817 0.006827
0.37766 7.90934 11.89179 -0.007421 -0.001665 -0.007782
12.77015 8.02799 10.85890 -0.006389 -0.018865 0.008429
1.30833 8.84742 12.32203 0.014651 -0.000668 0.013657
2.12124 8.42984 13.36930 0.007573 0.018080 0.002784
2.03870 7.14926 0.46382 0.015226 0.000410 0.020231
1.12152 6.20261 0.02489 -0.011167 -0.001689 -0.005795
2.89201 7.11620 1.67937 -0.004732 -0.010175 0.000814
3.02391 9.25662 0.73584 -0.006585 0.005243 -0.014169
3.65391 9.01179 3.10757 -0.004680 -0.006702 -0.017891
4.59109 10.03199 3.25427 0.006238 0.012446 0.005811
4.67261 10.74371 4.45251 0.019792 0.011245 -0.008054
3.81249 10.41317 5.49761 0.002795 -0.006587 -0.007452
2.87798 9.37948 5.35701 -0.013096 -0.008078 0.022780
2.79873 8.67934 4.16717 -0.005402 0.006582 0.017411
4.46330 12.20462 7.02370 0.007522 0.011357 0.005991
5.85165 12.30239 7.05059 0.011901 0.013138 0.008064
6.43808 0.02513 7.62652 0.036028 -0.016284 -0.010377
5.63287 1.03337 8.15630 -0.016273 -0.006934 -0.007695
4.24014 0.94230 8.08642 -0.017179 0.012536 0.006755
3.66108 13.22626 7.51802 -0.011103 0.010460 0.006057
7.17443 2.04933 9.86526 0.011265 -0.000280 0.016013
7.29625 3.41970 10.43317 0.015727 0.017558 0.024041
6.34774 4.23767 9.81125 0.006931 -0.007234 0.003127
5.67030 3.44368 8.76444 0.011131 -0.002470 0.009260
6.14263 5.56822 10.16193 0.006369 0.016272 0.014042
7.00845 6.04876 11.13679 -0.015090 -0.011512 -0.016730
7.98007 5.23914 11.73140 -0.005921 0.004816 0.002409
8.14700 3.89379 11.42634 -0.007910 -0.027694 -0.017504
8.83328 6.09039 12.58666 -0.010353 0.021083 -0.007769
7.20256 7.44104 11.62265 0.003613 -0.005427 -0.000812
9.27238 8.54282 12.55833 0.003126 -0.000242 0.000431
10.27247 8.48436 0.06379 -0.009204 -0.005455 -0.006454
11.27132 9.44735 0.08505 0.005904 0.015899 -0.010558
11.25411 10.49271 12.63631 0.016877 0.008691 0.005168
10.22450 10.59423 11.70136 0.023414 0.009050 0.011391
9.23564 9.61766 11.65575 -0.006097 -0.013340 -0.000233
12.61525 11.92368 0.41805 0.007061 0.007196 0.009458
0.48320 12.05120 0.79801 -0.001423 -0.001046 0.001322
0.79791 12.44303 2.10527 -0.009623 0.001947 0.004663
13.23532 12.73950 2.99539 -0.001853 -0.002225 -0.002580
11.90244 12.71870 2.56164 0.009217 0.000480 -0.000627
11.58784 12.29725 1.28660 0.001794 -0.000591 -0.001051
12.56778 12.25877 5.28538 0.002350 -0.000327 -0.010277
12.61928 12.97228 6.56610 -0.000498 -0.000791 -0.002361
0.21187 0.47845 6.50756 -0.001384 0.002725 0.008506
0.70189 0.52948 5.08573 -0.003268 -0.004978 -0.008765
0.63401 1.16047 7.64558 -0.000187 0.007274 0.009692
13.32908 0.96161 8.79166 0.016599 -0.008300 -0.027400
12.15782 0.20996 8.75893 -0.003623 0.000304 0.001447
11.78883 12.83694 7.66689 0.013084 0.007810 -0.006896
11.45667 0.32003 10.04904 -0.008079 0.006033 0.007350
0.05536 1.48572 10.20730 -0.008548 0.005194 0.016242
11.92656 1.46392 12.21814 0.000560 0.000505 -0.008742
10.57763 1.47128 12.61868 -0.000366 -0.002561 -0.002202
10.21540 1.91131 0.41967 -0.011786 -0.001113 0.002064
11.18720 2.37914 1.30535 -0.003114 -0.001149 -0.010044
12.53155 2.34739 0.92944 0.012117 0.005442 0.010791
12.90237 1.88084 13.14262 0.002452 -0.001578 -0.002903
9.78899 3.36856 3.06085 -0.005739 0.000601 -0.006072
8.83798 4.00276 2.25414 0.008051 -0.005672 -0.018197
7.76540 4.67944 2.83965 0.007924 -0.009903 -0.009990
7.63326 4.72479 4.22479 -0.008616 0.006155 0.007758
8.58089 4.07728 5.02989 0.001468 -0.002360 -0.002785
9.64796 3.39776 4.45609 0.003751 -0.001723 0.008839
5.39206 5.34317 5.38226 0.013729 -0.000432 -0.005560
5.11676 6.48002 6.33322 -0.006785 0.001199 0.004943
6.22654 7.33353 6.32888 0.002897 -0.016324 -0.022341
7.16918 6.85110 5.29781 -0.009974 -0.000625 0.004250
6.37820 8.40484 7.20463 -0.009471 0.005798 0.008533
5.31161 8.60446 8.06875 0.002557 -0.006534 -0.007704
4.15683 7.82012 8.02501 0.003454 0.004772 0.001484
4.02609 6.72616 7.16767 0.000886 -0.008461 -0.013890
3.15970 8.43228 8.94694 -0.007039 -0.002507 -0.000409
5.11657 9.69588 9.05108 -0.005615 0.000348 0.003235
3.05628 10.71647 10.02694 0.015588 -0.005527 0.005989
1.69511 10.87416 9.74722 -0.009790 -0.003490 -0.004862
1.02884 12.04378 10.09948 -0.004104 0.010206 0.000863
1.73425 13.11830 10.64810 -0.022828 0.014691 -0.005267
3.06060 12.91734 11.04267 -0.002831 0.011189 0.001340
3.71500 11.71953 10.75835 0.001673 -0.011112 0.001421
1.50319 3.63490 10.04498 -0.002802 -0.000424 -0.020577
0.10340 3.05986 10.21177 0.023883 -0.001247 -0.028369
12.57422 3.57953 9.22632 -0.012479 0.005533 -0.007211
12.96788 4.27524 8.13432 0.001185 -0.007888 0.015030
0.90492 4.49378 7.84488 -0.003278 -0.007675 0.005029
1.86532 4.15901 8.73645 -0.006410 -0.009951 0.011785
11.07389 5.82796 7.92302 0.005894 0.000281 -0.014901
10.86262 6.95002 7.00521 0.007284 -0.009760 -0.000932
11.50432 6.66330 5.79103 -0.008216 0.015014 0.007363
12.29217 5.41930 5.97866 -0.000234 0.001330 0.009973
11.37875 7.49087 4.67746 0.001137 -0.010863 0.003394
10.62402 8.63862 4.89683 -0.002407 0.003595 0.003818
10.10444 8.96999 6.15028 0.005143 -0.005862 0.010982
10.18209 8.13283 7.25018 -0.003522 -0.003580 0.001340
9.33163 10.21984 6.03167 -0.003155 0.008021 -0.008503
10.09437 9.62814 3.92270 0.000078 0.003489 0.000454
8.61005 11.65323 4.15145 0.001964 0.014493 0.018300
7.81370 11.53741 3.00898 -0.012593 -0.004124 -0.016191
7.01856 12.60731 2.59799 0.005174 0.000836 0.002730
7.02308 0.39254 3.34218 -0.007700 0.009673 -0.008018
7.86096 0.51974 4.45523 -0.001401 0.000674 -0.004498
8.65593 12.86396 4.85421 0.003993 -0.005045 0.004095
5.57572 1.74443 1.94067 -0.004014 0.004064 -0.010347
4.38729 2.47267 2.04438 0.003032 -0.001094 -0.004440
3.73938 2.87151 0.87829 0.003032 -0.001847 -0.006364
4.25818 2.53914 13.09418 0.006573 -0.006082 0.000055
5.44508 1.81079 13.01476 -0.016091 0.008146 0.002984
6.12393 1.42053 0.69739 0.001659 -0.003637 0.006133
12.04569 6.83985 10.96343 -0.003891 0.001245 -0.007778
3.39797 8.43282 1.83321 0.016479 0.005968 0.028159
6.19693 2.14213 8.84050 0.008774 0.007738 0.005288
8.40282 7.42877 12.37774 0.005067 0.006394 -0.002911
13.41060 12.94953 4.39472 -0.002730 -0.002858 0.012437
12.28521 1.04958 10.90154 0.001715 -0.003069 -0.014277
6.70295 5.60037 4.87399 -0.030016 0.003193 0.016589
3.76139 9.59557 9.49101 -0.003212 0.011749 0.005555
12.04235 4.99323 7.32798 -0.008695 0.005767 -0.001205
9.30607 10.53685 4.67058 0.006953 -0.005328 -0.013081
3.77552 11.03607 6.72032 -0.012273 -0.017868 -0.015589
12.14781 4.82766 12.12964 -0.000234 0.008342 0.000941
12.53630 8.92836 10.06467 0.005636 -0.009742 0.012165
3.09044 6.18658 2.44680 -0.012040 0.018337 -0.004655
3.34249 10.42625 0.58996 -0.006764 -0.017593 0.006603
12.29019 11.43158 12.63106 -0.021459 -0.024845 -0.005592
7.73795 1.02924 10.22171 -0.004551 -0.001099 -0.000862
4.82387 3.82152 7.96569 -0.004465 0.003912 0.000465
9.74871 5.72837 13.30794 0.009046 -0.003367 0.002692
6.49244 8.41280 11.41255 0.004479 0.004951 -0.008687
10.93941 2.75589 2.61727 -0.004034 0.001550 -0.000762
11.95274 11.22937 5.04106 -0.000085 0.002884 -0.000768
1.53916 1.25973 4.58802 0.005096 0.001036 0.004482
10.33871 13.27411 10.28860 -0.001334 -0.001435 0.001766
2.27097 3.72090 11.00967 0.006408 0.000877 -0.002123
1.23625 1.00515 10.85147 0.013890 -0.025587 -0.006844
4.69394 4.39401 5.09297 0.000080 -0.004923 -0.003020
8.16490 7.41211 4.86141 0.003097 0.006425 -0.002294
2.02394 8.02582 9.16476 0.005866 0.005670 -0.005017
5.92723 10.53783 9.39033 -0.006676 0.001789 -0.004836
6.19861 1.46610 3.14409 0.012550 -0.013842 0.009298
10.52528 5.62539 9.00491 -0.003251 -0.003693 -0.004056
13.03991 4.85333 5.20091 0.003286 -0.000927 -0.011905
8.77992 10.83694 6.93973 -0.005608 0.000916 0.006468
10.23860 9.65517 2.71535 -0.000587 -0.006317 0.007807
1.35490 9.85299 11.91077 0.002751 0.003268 0.001226
1.01991 5.21996 0.48554 -0.004634 -0.007648 0.002868
5.23413 10.29826 2.41854 0.003540 0.004317 -0.007961
5.38570 11.56028 4.55202 -0.003045 -0.007994 -0.005021
2.19511 9.16416 6.17947 -0.000311 0.003609 0.000608
2.05496 7.89202 4.04781 -0.007611 0.002406 0.001908
6.49145 11.49617 6.69980 0.006346 -0.000183 -0.002545
7.52267 0.08009 7.71022 -0.012681 -0.006970 0.005240
3.62096 1.72783 8.51461 0.004204 -0.019965 0.002896
2.58389 13.08426 7.51648 -0.008137 0.000133 -0.001720
5.38581 6.18717 9.68214 0.017008 0.003581 0.005742
8.91783 3.28260 11.89664 -0.009186 0.005434 -0.003595
10.28450 7.68211 0.79319 -0.001208 0.004980 0.007251
12.04194 9.40546 0.85209 0.019824 -0.005229 0.018388
10.18872 11.43546 11.01300 0.005837 0.010404 -0.015430
8.43889 9.70327 10.91823 -0.008755 0.003355 -0.009391
1.28292 11.79386 0.10362 -0.002028 -0.000039 -0.000319
1.83881 12.47620 2.42760 0.009640 -0.005695 0.001887
11.10310 13.01019 3.24237 0.001016 -0.001669 -0.000633
10.54956 12.23062 0.96574 -0.002704 0.000736 -0.001418
1.50521 1.81309 7.61940 -0.003665 -0.005095 -0.000054
10.91904 12.17820 7.69302 -0.001859 -0.001935 0.002567
9.81032 1.09831 11.94276 0.001499 -0.001950 0.001273
9.16893 1.86502 0.71953 -0.001056 0.001290 -0.005245
13.29168 2.66258 1.64627 -0.004815 0.001893 -0.001591
0.48921 1.84184 12.88680 0.003537 0.001322 0.001683
8.97126 4.03685 1.17654 -0.000117 -0.001902 -0.002169
7.04608 5.20799 2.21246 -0.001956 -0.003623 -0.004665
8.48766 4.13063 6.11694 -0.001925 -0.000601 0.002827
10.39929 2.90082 5.07187 -0.000498 0.003415 -0.002136
7.25396 9.05313 7.21649 -0.001992 0.007127 0.001074
3.12884 6.11142 7.14752 0.009080 -0.001413 -0.004804
1.12057 10.07462 9.28634 -0.000052 0.009056 -0.003310
13.43165 12.07241 9.93381 -0.017151 0.001082 -0.003027
3.58837 0.31311 11.56321 0.005851 0.006626 0.005017
4.75225 11.59342 11.05574 0.003252 0.002933 0.004211
13.24880 3.35900 11.22248 -0.002152 0.004274 0.020843
11.51810 3.41881 9.43926 0.011819 -0.002168 -0.002114
1.17333 4.95827 6.89603 -0.001558 0.002077 -0.013179
2.91772 4.37024 8.55103 0.000715 -0.002079 -0.009854
11.80959 7.24280 3.70678 -0.002022 -0.003015 0.003885
9.73439 8.37713 8.21385 0.000365 0.000928 -0.001079
7.79223 10.59727 2.45780 -0.005095 0.011603 0.002966
6.36314 12.49092 1.73703 -0.011951 -0.001527 -0.016196
7.84622 1.45630 5.00822 -0.001027 0.002495 0.001409
9.28719 12.95812 5.73511 0.005745 0.004611 0.011025
4.00395 2.73121 3.03209 0.002495 -0.001451 0.014106
2.82023 3.45448 0.95387 0.000804 0.001085 0.006667
5.85974 1.52667 12.04785 0.000743 -0.008586 -0.006619
7.06236 0.87285 0.62014 -0.006179 0.000614 0.002122
11.26586 6.58679 10.34821 -0.002529 -0.002278 -0.001820
3.73334 2.85292 12.19396 0.002631 -0.001328 0.005631
-----------------------------------------------------------------------------------
total drift: -0.012829 -0.013912 0.026670
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4272865698 eV
energy without entropy= -1428.4740652359 energy(sigma->0) = -1428.44287946
d Force = 0.2692998E-03[ 0.211E-03, 0.327E-03] d Energy = 0.2859843E-03-0.167E-04
d Force = 0.1200789E+01[ 0.120E+01, 0.120E+01] d Ewald = 0.1200789E+01-0.145E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000286 1 .order -0.000269 -0.000327 -0.000211
(g-gl).g = 0.368E-02 g.g = 0.287E-02 gl.gl = 0.288E-02
g(Force) = 0.287E-02 g(Stress)= 0.000E+00 ortho =-0.404E-03
gamma = 1.27735
trial = 0.13920
opt step = 0.39273 (harmonic = 0.39273) maximal distance =0.00268587
next E = -1428.427462 (d E = -0.00046)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.1964303E-03 (-0.2991339E-01)
number of electron 692.0000017 magnetization
augmentation part 29.5152609 magnetization
free energy = -0.142842709018E+04 energy without entropy= -0.142847387338E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) :-0.4992226E-03 (-0.6268964E-03)
number of electron 692.0000017 magnetization
augmentation part 29.5149683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9475
0.9475
free energy = -0.142842758940E+04 energy without entropy= -0.142847443052E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) : 0.3665319E-04 (-0.1510295E-04)
number of electron 692.0000017 magnetization
augmentation part 29.5150121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
0.9543 1.9967
free energy = -0.142842755275E+04 energy without entropy= -0.142847437334E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 4) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) :-0.9859868E-06 (-0.8457862E-05)
number of electron 692.0000017 magnetization
augmentation part 29.5150121 magnetization
free energy = -0.142842755373E+04 energy without entropy= -0.142847433688E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1033 2 -55.1909 3 -55.2092 4 -57.1273 5 -55.0482
6 -55.2579 7 -55.2729 8 -55.1575 9 -57.2004 10 -57.2219
11 -55.3235 12 -54.4010 13 -54.2857 14 -55.8376 15 -54.3404
16 -54.4541 17 -55.6457 18 -54.2246 19 -54.3206 20 -55.3602
21 -54.3769 22 -54.2100 23 -57.3756 24 -55.4879 25 -55.4848
26 -57.4264 27 -55.3906 28 -55.4978 29 -55.4608 30 -55.3085
31 -57.3539 32 -57.4019 33 -55.2721 34 -54.0750 35 -54.0283
36 -55.3908 37 -53.8436 38 -54.1050 39 -55.5295 40 -54.0979
41 -54.2652 42 -55.2133 43 -54.2257 44 -54.0807 45 -57.2668
46 -55.2926 47 -55.3720 48 -57.2552 49 -55.2380 50 -55.4473
51 -55.2139 52 -55.1610 53 -56.9029 54 -57.4618 55 -55.3296
56 -54.1566 57 -54.2473 58 -55.6528 59 -54.1340 60 -54.2285
61 -55.9350 62 -54.3363 63 -54.5141 64 -55.3577 65 -54.6245
66 -54.4686 67 -57.1780 68 -55.3508 69 -55.3525 70 -57.2387
71 -55.1968 72 -55.2994 73 -55.3411 74 -55.2733 75 -57.2839
76 -57.1328 77 -55.2689 78 -54.1356 79 -54.1879 80 -55.7150
81 -54.0983 82 -54.1492 83 -56.4211 84 -54.9916 85 -54.9794
86 -56.0042 87 -55.1494 88 -54.5918 89 -57.8305 90 -55.5595
91 -55.5694 92 -57.6827 93 -55.3768 94 -55.4026 95 -55.3819
96 -55.3609 97 -57.3051 98 -57.2520 99 -55.3967 100 -54.4961
101 -54.3791 102 -55.8111 103 -54.2612 104 -54.4712 105 -55.4093
106 -53.7344 107 -53.8005 108 -53.6003 109 -53.9286 110 -53.9988
111 -70.2263 112 -70.5754 113 -70.8637 114 -70.8173 115 -70.6445
116 -70.5284 117 -70.5500 118 -70.6520 119 -71.1490 120 -70.7543
121 -77.2388 122 -75.7970 123 -75.7749 124 -75.9039 125 -75.9613
126 -76.8169 127 -76.0506 128 -76.1474 129 -76.0989 130 -76.1059
131 -77.2571 132 -76.0479 133 -75.8889 134 -75.4866 135 -75.7288
136 -77.1642 137 -75.8110 138 -75.9765 139 -75.9736 140 -75.8446
141 -77.0727 142 -76.6590 143 -76.4061 144 -76.0230 145 -75.9447
146 -37.9114 147 -38.0706 148 -37.5865 149 -37.5911 150 -37.7159
151 -37.7355 152 -37.4516 153 -37.4615 154 -37.7165 155 -37.6176
156 -38.3644 157 -38.1657 158 -37.2373 159 -37.3738 160 -36.9329
161 -37.2508 162 -37.2898 163 -37.3808 164 -37.5327 165 -37.3946
166 -38.2438 167 -38.0784 168 -37.1939 169 -37.6734 170 -37.3689
171 -37.3974 172 -37.5723 173 -37.6813 174 -37.9945 175 -37.8269
176 -38.1458 177 -38.2280 178 -37.2391 179 -37.6446 180 -37.3387
181 -37.1629 182 -37.8423 183 -38.0606 184 -38.1522 185 -37.7169
186 -38.2917 187 -38.3294 188 -37.6570 189 -37.6978 190 -37.5557
191 -37.7717 192 -36.8259 193 -36.9995 194 -37.2885 195 -37.5246
196 -39.8060 197 -36.7642
E-fermi : -0.3367 XC(G=0): -7.3939 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9503 2.00000
2 -22.6449 2.00000
3 -22.6378 2.00000
4 -22.5836 2.00000
5 -22.5760 2.00000
6 -22.5280 2.00000
7 -22.5021 2.00000
8 -22.4912 2.00000
9 -22.4237 2.00000
10 -22.3961 2.00000
11 -22.3567 2.00000
12 -22.3539 2.00000
13 -22.3118 2.00000
14 -22.2344 2.00000
15 -22.1803 2.00000
16 -22.0562 2.00000
17 -22.0370 2.00000
18 -21.9352 2.00000
19 -21.8786 2.00000
20 -21.8528 2.00000
21 -21.8404 2.00000
22 -21.8159 2.00000
23 -21.7543 2.00000
24 -21.6963 2.00000
25 -21.4618 2.00000
26 -20.2409 2.00000
27 -19.9126 2.00000
28 -19.8414 2.00000
29 -19.8330 2.00000
30 -19.7279 2.00000
31 -19.6907 2.00000
32 -19.6898 2.00000
33 -19.6585 2.00000
34 -19.6158 2.00000
35 -19.3369 2.00000
36 -18.1256 2.00000
37 -18.0559 2.00000
38 -17.9288 2.00000
39 -17.8971 2.00000
40 -17.7061 2.00000
41 -17.2435 2.00000
42 -17.0905 2.00000
43 -17.0747 2.00000
44 -16.9301 2.00000
45 -16.8592 2.00000
46 -16.8023 2.00000
47 -16.7273 2.00000
48 -16.6458 2.00000
49 -16.5482 2.00000
50 -16.3503 2.00000
51 -15.9786 2.00000
52 -15.9100 2.00000
53 -15.8183 2.00000
54 -15.7074 2.00000
55 -15.5766 2.00000
56 -15.3198 2.00000
57 -15.2375 2.00000
58 -15.2052 2.00000
59 -15.0372 2.00000
60 -14.9625 2.00000
61 -14.9469 2.00000
62 -14.7374 2.00000
63 -14.7051 2.00000
64 -14.6785 2.00000
65 -14.3781 2.00000
66 -14.2888 2.00000
67 -14.2475 2.00000
68 -14.1827 2.00000
69 -14.1515 2.00000
70 -14.1300 2.00000
71 -14.0424 2.00000
72 -13.9822 2.00000
73 -13.9406 2.00000
74 -13.9328 2.00000
75 -13.8821 2.00000
76 -13.8223 2.00000
77 -13.6646 2.00000
78 -13.5903 2.00000
79 -13.4451 2.00000
80 -13.3331 2.00000
81 -12.9966 2.00000
82 -12.8749 2.00000
83 -12.8477 2.00000
84 -12.7439 2.00000
85 -12.6141 2.00000
86 -12.5239 2.00000
87 -12.5118 2.00000
88 -12.4558 2.00000
89 -12.4018 2.00000
90 -12.2401 2.00000
91 -12.1295 2.00000
92 -11.9591 2.00000
93 -11.9246 2.00000
94 -11.6991 2.00000
95 -11.6656 2.00000
96 -11.5726 2.00000
97 -11.4186 2.00000
98 -11.4061 2.00000
99 -11.2713 2.00000
100 -11.1648 2.00000
101 -11.1251 2.00000
102 -11.0232 2.00000
103 -10.9952 2.00000
104 -10.9526 2.00000
105 -10.9351 2.00000
106 -10.8510 2.00000
107 -10.7892 2.00000
108 -10.6437 2.00000
109 -10.6101 2.00000
110 -10.5249 2.00000
111 -10.5000 2.00000
112 -10.4798 2.00000
113 -10.3736 2.00000
114 -10.3303 2.00000
115 -10.2912 2.00000
116 -10.2291 2.00000
117 -10.2190 2.00000
118 -10.1585 2.00000
119 -10.1315 2.00000
120 -10.0575 2.00000
121 -10.0064 2.00000
122 -9.9597 2.00000
123 -9.8733 2.00000
124 -9.7508 2.00000
125 -9.6655 2.00000
126 -9.5272 2.00000
127 -9.4242 2.00000
128 -9.3691 2.00000
129 -9.2801 2.00000
130 -9.1702 2.00000
131 -9.1322 2.00000
132 -9.0682 2.00000
133 -9.0590 2.00000
134 -8.9960 2.00000
135 -8.9043 2.00000
136 -8.8114 2.00000
137 -8.7696 2.00000
138 -8.7531 2.00000
139 -8.7371 2.00000
140 -8.6588 2.00000
141 -8.6490 2.00000
142 -8.4229 2.00000
143 -8.3571 2.00000
144 -8.3072 2.00000
145 -8.2352 2.00000
146 -8.0975 2.00000
147 -8.0614 2.00000
148 -8.0333 2.00000
149 -7.9719 2.00000
150 -7.8649 2.00000
151 -7.8195 2.00000
152 -7.8035 2.00000
153 -7.7521 2.00000
154 -7.7387 2.00000
155 -7.6708 2.00000
156 -7.6257 2.00000
157 -7.5808 2.00000
158 -7.5240 2.00000
159 -7.4836 2.00000
160 -7.3805 2.00000
161 -7.3454 2.00000
162 -7.2998 2.00000
163 -7.2558 2.00000
164 -7.1695 2.00000
165 -7.1470 2.00000
166 -7.1111 2.00000
167 -7.0938 2.00000
168 -7.0764 2.00000
169 -7.0704 2.00000
170 -7.0587 2.00000
171 -7.0029 2.00000
172 -6.9823 2.00000
173 -6.9680 2.00000
174 -6.9572 2.00000
175 -6.9186 2.00000
176 -6.8868 2.00000
177 -6.8651 2.00000
178 -6.8450 2.00000
179 -6.8079 2.00000
180 -6.7757 2.00000
181 -6.7664 2.00000
182 -6.7490 2.00000
183 -6.6979 2.00000
184 -6.6921 2.00000
185 -6.6435 2.00000
186 -6.6353 2.00000
187 -6.6113 2.00000
188 -6.5894 2.00000
189 -6.5373 2.00000
190 -6.5244 2.00000
191 -6.4723 2.00000
192 -6.4341 2.00000
193 -6.4131 2.00000
194 -6.3893 2.00000
195 -6.3491 2.00000
196 -6.3344 2.00000
197 -6.3291 2.00000
198 -6.3124 2.00000
199 -6.2905 2.00000
200 -6.2450 2.00000
201 -6.2269 2.00000
202 -6.1822 2.00000
203 -6.1457 2.00000
204 -6.1323 2.00000
205 -6.1013 2.00000
206 -6.0738 2.00000
207 -6.0628 2.00000
208 -6.0575 2.00000
209 -6.0055 2.00000
210 -5.9806 2.00000
211 -5.9612 2.00000
212 -5.9491 2.00000
213 -5.9052 2.00000
214 -5.8951 2.00000
215 -5.8685 2.00000
216 -5.8611 2.00000
217 -5.8447 2.00000
218 -5.8193 2.00000
219 -5.8059 2.00000
220 -5.7778 2.00000
221 -5.7540 2.00000
222 -5.7249 2.00000
223 -5.7061 2.00000
224 -5.6617 2.00000
225 -5.6419 2.00000
226 -5.6329 2.00000
227 -5.5921 2.00000
228 -5.5714 2.00000
229 -5.5279 2.00000
230 -5.5016 2.00000
231 -5.4874 2.00000
232 -5.4707 2.00000
233 -5.4622 2.00000
234 -5.4140 2.00000
235 -5.4057 2.00000
236 -5.3537 2.00000
237 -5.3255 2.00000
238 -5.3078 2.00000
239 -5.2793 2.00000
240 -5.2560 2.00000
241 -5.2356 2.00000
242 -5.2082 2.00000
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244 -5.1567 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3869.11383 -76.75877 -2929.71160 -183.65397 2254.81001 1120.35610
Hartree 5942.72897 9549.58731 6533.87547 -321.18266 1152.15318 207.36205
E(xc) -2772.85223 -2775.02071 -2772.30219 1.08050 5.77617 4.89206
Local -10712.09242-18208.54411-12297.24666 533.77346 -3335.69664 -1247.48927
n-local -1260.16190 -1258.88473 -1258.61454 -8.23845 -0.09759 -5.10161
augment 137.01796 139.31300 140.78151 -0.41792 2.29807 0.19963
Kinetic 11610.94143 11711.79022 11661.25652 -20.04695 -80.39155 -76.05841
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7144788 -13.7002587 -17.1439422 1.3140246 -1.1483648 4.1605459
in kB -12.3279525 -9.0248914 -11.2933792 0.8655989 -0.7564724 2.7407128
external PRESSURE = -10.8820744 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.226E+02 0.496E+02 0.548E+02 -.227E+02 -.546E+02 -.578E+02 0.520E-01 0.504E+01 0.299E+01 -.518E-03 -.533E-03 -.199E-03
0.379E+02 0.219E+02 0.611E+02 -.414E+02 -.225E+02 -.658E+02 0.353E+01 0.641E+00 0.464E+01 -.407E-03 -.240E-03 -.111E-03
0.251E-01 -.453E+02 -.375E+02 -.138E+00 0.504E+02 0.404E+02 0.113E+00 -.508E+01 -.295E+01 -.158E-03 -.328E-03 0.842E-05
-.280E+02 -.336E+02 -.467E+02 0.313E+02 0.341E+02 0.515E+02 -.335E+01 -.495E+00 -.477E+01 -.298E-03 -.303E-04 0.173E-03
0.378E+02 -.157E+02 -.441E+02 -.399E+02 0.171E+02 0.495E+02 0.206E+01 -.143E+01 -.535E+01 -.916E-04 0.430E-03 -.638E-04
0.437E+02 -.287E+02 -.176E+02 -.486E+02 0.318E+02 0.180E+02 0.483E+01 -.310E+01 -.424E+00 0.188E-03 0.171E-03 0.197E-03
-.142E+02 0.263E+02 0.246E+02 0.164E+02 -.279E+02 -.297E+02 -.220E+01 0.155E+01 0.507E+01 0.198E-03 0.954E-05 -.549E-03
-.400E+02 0.361E+02 0.207E+02 0.450E+02 -.390E+02 -.211E+02 -.495E+01 0.291E+01 0.473E+00 0.836E-04 -.311E-04 -.189E-03
0.564E+02 0.244E+01 0.321E+02 -.620E+02 -.428E+01 -.365E+02 0.555E+01 0.184E+01 0.435E+01 0.266E-03 -.916E-08 0.416E-03
0.918E+01 -.173E+02 0.175E+02 -.121E+02 0.191E+02 -.224E+02 0.293E+01 -.177E+01 0.486E+01 -.109E-03 0.136E-04 -.138E-03
-----------------------------------------------------------------------------------------------
0.931E+01 0.593E+01 0.605E+02 0.151E-12 0.774E-12 -.938E-12 -.928E+01 -.588E+01 -.605E+02 -.313E-01 -.650E-01 -.551E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57911 5.94610 11.88258 0.008745 0.008234 0.002845
0.28071 6.63794 12.47709 -0.012505 -0.011463 -0.003162
0.37747 7.90861 11.89208 -0.007469 -0.002937 -0.005872
12.76997 8.02725 10.85927 -0.007995 -0.020326 0.006347
1.30828 8.84662 12.32206 0.016800 0.004238 0.012888
2.12111 8.42912 13.36941 0.014766 0.015708 0.014136
2.03833 7.14861 0.46436 0.017757 0.008441 0.019896
1.12099 6.20212 0.02552 -0.008615 -0.005648 -0.002386
2.89171 7.11570 1.68006 -0.011320 0.002008 -0.012856
3.02422 9.25593 0.73615 -0.020116 -0.013240 -0.024645
3.65360 9.01175 3.10767 -0.005149 -0.005944 -0.007407
4.59104 10.03176 3.25422 0.004279 0.011677 0.009312
4.67270 10.74365 4.45233 0.018866 0.015678 0.000824
3.81244 10.41359 5.49773 0.005521 -0.009581 -0.016535
2.87773 9.37991 5.35695 -0.014229 -0.002640 0.035134
2.79824 8.67956 4.16728 -0.001908 0.009775 0.019758
4.46342 12.20482 7.02404 -0.001082 0.019372 0.004984
5.85148 12.30255 7.05074 0.033009 0.011706 0.008676
6.43832 0.02495 7.62698 0.030152 0.001929 -0.000406
5.63326 1.03357 8.15740 -0.026557 -0.023145 -0.022281
4.24022 0.94247 8.08728 -0.009254 0.009693 0.005974
3.66118 13.22647 7.51844 -0.009220 0.015774 0.010542
7.17414 2.04929 9.86638 0.011181 0.018335 0.019473
7.29620 3.41997 10.43408 0.014183 0.013847 0.021096
6.34813 4.23785 9.81144 0.008685 0.002051 0.009647
5.67096 3.44401 8.76482 -0.005911 -0.002089 -0.008245
6.14319 5.56856 10.16176 0.004646 0.019438 0.012970
7.00873 6.04931 11.13679 -0.016984 -0.012612 -0.017722
7.97991 5.23971 11.73208 -0.009711 -0.003905 -0.004480
8.14648 3.89420 11.42748 -0.001505 -0.031082 -0.016621
8.83315 6.09064 12.58679 0.013155 0.032560 0.013601
7.20319 7.44159 11.62233 -0.005557 0.008028 -0.003272
9.27292 8.54369 12.55801 0.001222 -0.016008 0.004457
10.27264 8.48481 0.06395 -0.006502 0.007293 -0.011303
11.27158 9.44799 0.08539 0.003291 0.004733 -0.009145
11.25492 10.49281 12.63615 0.023909 0.019966 0.007147
10.22564 10.59471 11.70095 0.018671 -0.002773 0.013142
9.23665 9.61811 11.65506 0.001008 -0.009656 0.006779
12.61656 11.92392 0.41791 -0.001248 0.002083 0.004522
0.48439 12.05119 0.79808 -0.004127 -0.001168 -0.007318
0.79897 12.44310 2.10510 -0.003414 0.001754 0.012190
13.23648 12.73940 2.99521 -0.010406 0.002751 0.004073
11.90350 12.71898 2.56140 0.008735 -0.001040 0.001252
11.58899 12.29742 1.28629 0.001466 0.002938 0.003417
12.56808 12.25895 5.28510 0.007688 0.005685 -0.008050
12.61952 12.97243 6.56577 0.006390 0.003060 -0.004877
0.21245 0.47828 6.50753 -0.000755 0.003379 0.007288
0.70290 0.52907 5.08590 0.006614 0.007335 -0.015668
0.63449 1.16038 7.64554 0.005448 0.006107 0.007657
13.32961 0.96150 8.79147 0.003452 -0.006297 -0.019217
12.15781 0.21027 8.75854 0.005608 0.005041 0.005187
11.78901 12.83746 7.66634 0.002350 0.001749 0.001055
11.45658 0.32031 10.04871 -0.001888 0.008707 0.008746
0.05557 1.48617 10.20714 -0.006042 -0.016198 0.017287
11.92691 1.46397 12.21815 -0.002425 -0.002068 -0.011748
10.57800 1.47100 12.61857 -0.003868 0.001216 0.004416
10.21552 1.91098 0.41963 -0.010048 -0.001718 -0.001649
11.18729 2.37894 1.30523 -0.002561 0.001850 -0.001603
12.53178 2.34739 0.92959 0.005722 0.003611 0.006418
12.90265 1.88084 13.14277 0.000080 -0.001016 -0.002889
9.78875 3.36855 3.06088 -0.001304 -0.002421 -0.009455
8.83772 4.00243 2.25382 0.009522 -0.005258 -0.015399
7.76509 4.67919 2.83916 0.004712 -0.009753 -0.007407
7.63274 4.72466 4.22438 -0.007205 0.013847 0.001791
8.58057 4.07770 5.02954 -0.000108 -0.004037 0.002948
9.64768 3.39805 4.45621 0.003822 -0.000326 -0.003977
5.39138 5.34319 5.38163 0.016891 -0.002931 -0.007873
5.11618 6.48000 6.33258 -0.006895 -0.000876 0.003995
6.22589 7.33356 6.32819 0.002481 -0.015149 -0.020287
7.16849 6.85118 5.29717 0.006229 0.007957 0.000022
6.37759 8.40474 7.20413 -0.007689 0.001696 0.005069
5.31122 8.60417 8.06838 0.001282 -0.006912 -0.005299
4.15661 7.81965 8.02461 -0.005440 0.004920 0.006090
4.02559 6.72593 7.16713 0.006176 -0.006246 -0.012310
3.15912 8.43139 8.94671 0.011456 0.013793 0.003580
5.11623 9.69533 9.05085 -0.017923 0.004701 0.009832
3.05578 10.71615 10.02732 0.012298 -0.018903 -0.005438
1.69448 10.87391 9.74705 0.009185 -0.001039 0.001757
1.02872 12.04371 10.09935 -0.012062 0.009113 -0.000741
1.73421 13.11791 10.64820 -0.016255 0.024625 -0.001014
3.06055 12.91677 11.04319 -0.013936 0.008918 -0.003493
3.71465 11.71896 10.75889 0.001278 -0.017136 -0.001415
1.50328 3.63464 10.04402 0.016074 0.005159 -0.003511
0.10368 3.05990 10.21141 0.020185 0.000445 -0.025815
12.57429 3.57958 9.22612 -0.013771 0.003960 -0.003602
12.96774 4.27508 8.13403 -0.001114 -0.002002 0.005852
0.90477 4.49307 7.84391 -0.006689 -0.005824 0.006016
1.86532 4.15825 8.73521 -0.005400 -0.010954 0.017790
11.07375 5.82805 7.92290 0.002735 -0.000861 -0.015171
10.86215 6.94993 7.00485 0.002587 -0.006053 0.012678
11.50376 6.66321 5.79085 -0.008913 0.015649 0.002651
12.29142 5.41948 5.97830 0.017244 -0.016339 0.002761
11.37796 7.49057 4.67730 -0.002053 -0.000252 0.003407
10.62350 8.63859 4.89703 0.000719 0.002453 -0.010921
10.10400 8.96994 6.15033 0.002908 -0.003388 0.016316
10.18149 8.13267 7.25012 0.001135 -0.006332 -0.002791
9.33144 10.21999 6.03202 0.001248 0.004175 -0.027744
10.09411 9.62839 3.92268 -0.003295 0.007714 0.007071
8.60970 11.65400 4.15168 0.002022 -0.006837 0.009350
7.81322 11.53776 3.00888 -0.001954 -0.001108 -0.001291
7.01837 12.60793 2.59808 0.004721 -0.007799 -0.000430
7.02313 0.39296 3.34240 -0.006081 0.013171 -0.006801
7.86104 0.52025 4.45558 -0.012857 -0.004740 -0.020374
8.65566 12.86449 4.85451 0.007318 -0.006569 0.004814
5.57559 1.74508 1.94070 0.009695 -0.009325 -0.007581
4.38730 2.47320 2.04452 0.003585 0.001381 -0.001129
3.73922 2.87189 0.87853 0.007396 -0.005694 -0.003532
4.25782 2.53898 13.09459 -0.000065 -0.001643 -0.012690
5.44455 1.81055 13.01475 -0.008635 0.003124 0.008524
6.12364 1.42038 0.69747 0.003887 -0.001612 0.000092
12.04515 6.83936 10.96372 -0.000931 0.000712 -0.004004
3.39768 8.43250 1.83390 0.014521 -0.001037 0.013316
6.19710 2.14238 8.84142 0.009602 0.001237 0.001826
8.40324 7.42932 12.37747 0.007259 0.008904 -0.004124
13.41147 12.94955 4.39480 -0.004227 -0.006781 0.001069
12.28527 1.04956 10.90141 0.011171 0.003766 -0.016317
6.70260 5.60071 4.87344 -0.041088 -0.014506 0.013963
3.76084 9.59486 9.49112 0.001387 0.014610 0.002598
12.04200 4.99340 7.32781 0.000089 0.000600 -0.001566
9.30585 10.53726 4.67085 0.007077 -0.004191 -0.018816
3.77563 11.03672 6.72038 -0.018659 -0.031129 -0.021112
12.14728 4.82734 12.13004 -0.003413 0.000802 0.001779
12.53625 8.92736 10.06481 0.006385 -0.002954 0.009697
3.08991 6.18615 2.44723 -0.006782 0.007765 0.007463
3.34304 10.42512 0.58948 -0.001347 0.001808 0.008667
12.29140 11.43165 12.63079 -0.025503 -0.027985 0.000189
7.73717 1.02939 10.22345 0.002212 -0.015208 -0.000325
4.82469 3.82175 7.96544 0.008141 -0.001027 0.013789
9.74870 5.72902 13.30864 -0.007976 -0.002066 -0.012509
6.49310 8.41358 11.41196 0.011561 -0.006130 -0.006232
10.93936 2.75572 2.61735 -0.009214 0.003665 -0.002522
11.95292 11.22981 5.04063 -0.004288 -0.004581 -0.002063
1.54066 1.25928 4.58831 -0.008784 -0.009534 0.011561
10.33867 13.27454 10.28853 -0.005377 -0.004356 -0.000716
2.27150 3.72112 11.00876 -0.009168 -0.000990 -0.020545
1.23674 1.00513 10.85157 0.003701 -0.024017 -0.012399
4.69326 4.39395 5.09228 0.007592 0.001730 -0.000618
8.16446 7.41211 4.86067 -0.006384 0.003471 0.004703
2.02359 8.02512 9.16477 -0.006944 -0.001181 -0.005420
5.92646 10.53764 9.39014 -0.003261 0.000304 -0.006413
6.19897 1.46660 3.14418 0.004200 -0.007000 0.003711
10.52517 5.62529 9.00479 -0.003497 -0.001553 -0.003076
13.03903 4.85320 5.20024 -0.007837 0.009232 0.001324
8.77985 10.83709 6.93983 -0.012283 0.007936 0.021026
10.23847 9.65575 2.71534 -0.000496 -0.008475 0.011733
1.35507 9.85211 11.91044 0.002602 0.001119 0.002635
1.01911 5.21954 0.48632 -0.004613 -0.007302 0.002678
5.23429 10.29771 2.41865 0.004361 0.004524 -0.010206
5.38611 11.56015 4.55178 -0.006317 -0.011842 -0.005842
2.19477 9.16510 6.17974 0.003130 0.003336 -0.005179
2.05430 7.89232 4.04847 -0.007097 0.002510 -0.000332
6.49174 11.49651 6.69983 0.000652 0.002482 -0.001451
7.52303 0.07996 7.71110 -0.017543 -0.009226 0.002823
3.62093 1.72780 8.51597 0.006616 -0.022233 0.000685
2.58390 13.08452 7.51701 -0.005052 -0.000145 -0.002280
5.38667 6.18764 9.68143 0.018993 0.001613 0.007218
8.91717 3.28295 11.89818 -0.011762 0.007136 -0.004835
10.28440 7.68275 0.79350 -0.002307 0.004416 0.006984
12.04203 9.40581 0.85271 0.017971 -0.003314 0.015608
10.19027 11.43539 11.01217 0.006180 0.015333 -0.017434
8.44043 9.70364 10.91730 -0.015020 0.003531 -0.014224
1.28392 11.79390 0.10360 0.000750 -0.000888 -0.001494
1.83989 12.47612 2.42746 0.009098 -0.005348 0.002187
11.10402 13.01048 3.24225 0.005415 -0.003005 -0.004822
10.55070 12.23103 0.96545 -0.002519 0.000121 -0.002286
1.50611 1.81258 7.61963 -0.006788 -0.006644 -0.001075
10.91903 12.17881 7.69255 0.000337 -0.000042 0.001511
9.81068 1.09808 11.94268 0.001366 -0.002369 0.000259
9.16900 1.86457 0.71946 0.000528 0.001223 -0.005658
13.29183 2.66268 1.64634 -0.003728 0.002534 0.000504
0.48941 1.84203 12.88702 0.007143 0.000851 0.000353
8.97099 4.03644 1.17617 0.000566 -0.002437 -0.000256
7.04563 5.20760 2.21187 0.000054 -0.004696 -0.003566
8.48736 4.13127 6.11654 -0.002489 0.000061 0.004345
10.39907 2.90153 5.07195 0.002702 0.000948 0.001580
7.25333 9.05282 7.21591 0.001530 0.010453 0.001412
3.12847 6.11124 7.14719 0.005415 -0.003866 -0.005211
1.12004 10.07451 9.28611 -0.002446 0.006049 -0.005126
13.43154 12.07246 9.93345 -0.016146 0.002890 -0.002376
3.58844 0.31205 11.56387 0.007997 0.013424 0.008261
4.75173 11.59258 11.05652 0.005156 0.002217 0.004316
13.24918 3.35908 11.22216 -0.001279 0.005546 0.020732
11.51826 3.41905 9.43954 0.011327 -0.001837 -0.002358
1.17307 4.95736 6.89497 -0.002230 0.002472 -0.014743
2.91773 4.36917 8.54949 0.000992 -0.002250 -0.009612
11.80853 7.24270 3.70651 -0.001174 -0.003899 0.002747
9.73393 8.37697 8.21374 -0.000798 0.000670 0.001915
7.79173 10.59737 2.45792 -0.004884 0.015700 0.004768
6.36288 12.49117 1.73720 -0.012417 0.001710 -0.015531
7.84596 1.45663 5.00815 0.000072 0.012667 0.008617
9.28675 12.95877 5.73535 0.009114 0.002989 0.014685
4.00469 2.73209 3.03236 -0.000076 -0.000739 0.015382
2.82035 3.45493 0.95437 -0.004109 0.003976 0.005346
5.85903 1.52612 12.04774 -0.001689 -0.007346 -0.003151
7.06226 0.87255 0.61998 -0.014089 0.005138 0.004161
11.26538 6.58626 10.34833 -0.000456 -0.001213 -0.000693
3.73260 2.85252 12.19429 0.005350 -0.002511 0.009696
-----------------------------------------------------------------------------------
total drift: -0.006311 -0.016740 0.025250
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4275537320 eV
energy without entropy= -1428.4743368780 energy(sigma->0) = -1428.44314811
d Force = 0.1809676E-03[-0.229E-04, 0.385E-03] d Energy = 0.2671622E-03-0.862E-04
d Force = 0.2188245E+01[ 0.219E+01, 0.219E+01] d Ewald = 0.2188245E+01-0.159E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3589332E-03 (-0.4861816E-02)
number of electron 692.0000017 magnetization
augmentation part 29.5149049 magnetization
free energy = -0.142842791168E+04 energy without entropy= -0.142847479381E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.8394490E-04 (-0.1103128E-03)
number of electron 692.0000017 magnetization
augmentation part 29.5149108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9426
0.9426
free energy = -0.142842799562E+04 energy without entropy= -0.142847493250E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) : 0.7781637E-05 (-0.3334072E-05)
number of electron 692.0000017 magnetization
augmentation part 29.5149108 magnetization
free energy = -0.142842798784E+04 energy without entropy= -0.142847492220E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1042 2 -55.1916 3 -55.2095 4 -57.1265 5 -55.0483
6 -55.2586 7 -55.2740 8 -55.1591 9 -57.2009 10 -57.2214
11 -55.3230 12 -54.4008 13 -54.2851 14 -55.8371 15 -54.3398
16 -54.4540 17 -55.6455 18 -54.2247 19 -54.3203 20 -55.3596
21 -54.3770 22 -54.2103 23 -57.3754 24 -55.4880 25 -55.4848
26 -57.4255 27 -55.3899 28 -55.4971 29 -55.4606 30 -55.3083
31 -57.3536 32 -57.4023 33 -55.2713 34 -54.0743 35 -54.0278
36 -55.3906 37 -53.8429 38 -54.1044 39 -55.5300 40 -54.0995
41 -54.2668 42 -55.2140 43 -54.2251 44 -54.0803 45 -57.2665
46 -55.2922 47 -55.3719 48 -57.2563 49 -55.2380 50 -55.4470
51 -55.2134 52 -55.1604 53 -56.9033 54 -57.4616 55 -55.3300
56 -54.1567 57 -54.2474 58 -55.6531 59 -54.1345 60 -54.2292
61 -55.9349 62 -54.3364 63 -54.5144 64 -55.3577 65 -54.6242
66 -54.4683 67 -57.1778 68 -55.3506 69 -55.3521 70 -57.2394
71 -55.1962 72 -55.2989 73 -55.3415 74 -55.2737 75 -57.2842
76 -57.1317 77 -55.2679 78 -54.1354 79 -54.1876 80 -55.7150
81 -54.0975 82 -54.1486 83 -56.4206 84 -54.9917 85 -54.9795
86 -56.0045 87 -55.1501 88 -54.5924 89 -57.8303 90 -55.5596
91 -55.5696 92 -57.6831 93 -55.3764 94 -55.4024 95 -55.3817
96 -55.3610 97 -57.3050 98 -57.2518 99 -55.3965 100 -54.4955
101 -54.3790 102 -55.8112 103 -54.2612 104 -54.4717 105 -55.4094
106 -53.7352 107 -53.8012 108 -53.6004 109 -53.9287 110 -53.9988
111 -70.2279 112 -70.5746 113 -70.8619 114 -70.8172 115 -70.6454
116 -70.5296 117 -70.5515 118 -70.6514 119 -71.1493 120 -70.7549
121 -77.2368 122 -75.7980 123 -75.7723 124 -75.9049 125 -75.9597
126 -76.8198 127 -76.0502 128 -76.1463 129 -76.0990 130 -76.1071
131 -77.2563 132 -76.0465 133 -75.8917 134 -75.4866 135 -75.7287
136 -77.1649 137 -75.8110 138 -75.9775 139 -75.9742 140 -75.8424
141 -77.0742 142 -76.6577 143 -76.4074 144 -76.0217 145 -75.9439
146 -37.9104 147 -38.0712 148 -37.5855 149 -37.5943 150 -37.7196
151 -37.7345 152 -37.4515 153 -37.4660 154 -37.7200 155 -37.6178
156 -38.3653 157 -38.1675 158 -37.2356 159 -37.3712 160 -36.9306
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3868.74622 -78.28965 -2929.06800 -183.21032 2254.44161 1120.58870
Hartree 5942.72112 9548.73849 6534.19978 -321.01467 1152.07905 207.65630
E(xc) -2772.84565 -2775.01785 -2772.29457 1.08203 5.77542 4.89189
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n-local -1260.14762 -1258.88463 -1258.60769 -8.24004 -0.09424 -5.10098
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Kinetic 11610.80665 11711.85849 11661.18945 -20.09672 -80.38128 -76.04487
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7364478 -13.7471209 -17.1801585 1.2969378 -1.1810874 4.1604039
in kB -12.3424243 -9.0557614 -11.3172363 0.8543432 -0.7780280 2.7406193
external PRESSURE = -10.9051407 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.653E+02 0.133E+02 -.866E+01 -.709E+02 -.135E+02 0.102E+02 0.556E+01 0.276E+00 -.158E+01 -.697E-04 -.253E-04 0.964E-04
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-----------------------------------------------------------------------------------------------
0.930E+01 0.589E+01 0.604E+02 0.403E-12 0.995E-12 0.176E-11 -.936E+01 -.595E+01 -.604E+02 0.370E-01 0.411E-01 -.137E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57893 5.94604 11.88277 0.002892 -0.000622 0.002499
0.28049 6.63764 12.47728 -0.011846 -0.005639 -0.003563
0.37734 7.90833 11.89213 0.000282 -0.001748 0.001876
12.76983 8.02680 10.85946 -0.006400 -0.010289 0.000878
1.30842 8.84637 12.32219 0.009009 0.000326 0.006666
2.12120 8.42900 13.36958 0.009811 0.005137 0.012414
2.03836 7.14846 0.46473 0.004476 0.004063 0.007928
1.12073 6.20189 0.02572 -0.000788 -0.001124 0.005481
2.89150 7.11554 1.68019 -0.005621 0.005008 -0.002165
3.02415 9.25556 0.73604 -0.009698 -0.003728 -0.013636
3.65344 9.01168 3.10764 -0.002039 0.002347 0.007721
4.59106 10.03179 3.25429 0.002904 0.006466 0.003185
4.67291 10.74377 4.45228 0.008700 0.005621 0.001872
3.81247 10.41366 5.49762 0.003855 -0.009489 -0.015065
2.87750 9.38004 5.35725 -0.003587 0.001123 0.018448
2.79804 8.67973 4.16750 -0.003125 0.007738 0.016265
4.46346 12.20507 7.02421 -0.000936 0.012933 0.002316
5.85172 12.30272 7.05088 0.023919 0.007356 0.007379
6.43869 0.02490 7.62715 0.009274 0.007359 0.003763
5.63315 1.03342 8.15759 -0.012506 -0.016312 -0.015982
4.24017 0.94262 8.08764 -0.003530 0.001986 0.003624
3.66113 13.22670 7.51869 -0.007969 0.007999 0.008107
7.17414 2.04945 9.86697 0.010102 0.009977 0.017739
7.29631 3.42019 10.43460 0.001239 0.002911 0.005793
6.34834 4.23793 9.81159 0.006066 0.010218 0.010454
5.67114 3.44411 8.76488 0.002993 -0.004255 0.000164
6.14343 5.56886 10.16181 -0.000284 0.003945 0.000632
7.00867 6.04939 11.13663 -0.001955 -0.002810 -0.001384
7.97976 5.23988 11.73228 -0.007128 -0.009229 -0.004122
8.14628 3.89405 11.42773 0.003242 -0.008520 -0.001233
8.83323 6.09103 12.58695 0.003525 0.026829 0.006205
7.20336 7.44186 11.62218 -0.002273 0.000555 -0.004696
9.27312 8.54386 12.55793 -0.000744 -0.013229 0.000645
10.27264 8.48504 0.06390 0.000748 0.008749 -0.004093
11.27171 9.44826 0.08543 0.007764 -0.000492 0.000195
11.25543 10.49304 12.63616 0.015301 0.012944 0.007024
10.22622 10.59486 11.70093 0.010989 -0.002297 0.002434
9.23702 9.61819 11.65487 0.004968 -0.003081 0.003408
12.61703 11.92403 0.41790 -0.005753 -0.001559 -0.001378
0.48478 12.05118 0.79803 -0.001306 0.000538 -0.005044
0.79932 12.44314 2.10515 0.000941 -0.000043 0.008344
13.23680 12.73938 2.99519 -0.005669 0.003325 0.005448
11.90396 12.71908 2.56132 0.003399 -0.000240 0.000772
11.58942 12.29751 1.28621 0.002338 0.004167 0.001540
12.56825 12.25907 5.28492 0.004129 0.000801 -0.005085
12.61966 12.97251 6.56561 0.007128 0.004055 -0.002601
0.21265 0.47825 6.50758 0.002235 0.003694 0.001871
0.70332 0.52899 5.08582 -0.002113 -0.000459 -0.003088
0.63471 1.16040 7.64559 0.006533 0.001157 0.002146
13.32983 0.96140 8.79123 -0.001387 -0.002943 -0.003014
12.15786 0.21043 8.75845 0.004079 0.003582 0.000954
11.78910 12.83766 7.66615 -0.000736 0.001072 0.003228
11.45654 0.32049 10.04868 -0.002037 0.006379 0.003516
0.05559 1.48618 10.20724 -0.000704 -0.018995 0.005182
11.92702 1.46396 12.21805 -0.001631 -0.001431 -0.008136
10.57810 1.47091 12.61857 -0.003426 0.000521 0.002582
10.21548 1.91084 0.41960 -0.003208 -0.001101 -0.001657
11.18729 2.37888 1.30518 -0.001788 0.002292 0.001312
12.53192 2.34742 0.92970 -0.001063 0.000460 -0.000099
12.90275 1.88083 13.14280 -0.000088 -0.000373 -0.002555
9.78865 3.36853 3.06081 -0.001150 -0.002981 -0.008603
8.83771 4.00227 2.25357 0.005289 -0.004043 -0.007866
7.76502 4.67901 2.83891 0.000902 -0.007171 -0.003751
7.63248 4.72474 4.22425 -0.005800 0.009629 -0.001643
8.58045 4.07782 5.02944 -0.002718 -0.001619 0.002604
9.64762 3.39815 4.45622 0.001691 0.001627 -0.008113
5.39128 5.34317 5.38133 0.007370 -0.002278 -0.004542
5.11591 6.47998 6.33238 -0.000494 -0.003610 -0.004342
6.22568 7.33343 6.32776 -0.000536 -0.001002 -0.007659
7.16830 6.85128 5.29694 0.000196 0.004295 -0.000399
6.37729 8.40472 7.20400 -0.001916 -0.003987 -0.005594
5.31109 8.60400 8.06820 -0.005252 -0.003208 0.001210
4.15648 7.81952 8.02453 -0.007071 0.000452 0.001942
4.02547 6.72579 7.16682 0.001984 0.000432 -0.004186
3.15902 8.43119 8.94666 0.004415 0.012752 0.006478
5.11594 9.69517 9.05085 -0.013565 0.005328 0.007102
3.05571 10.71587 10.02740 0.004681 -0.014401 -0.003940
1.69433 10.87381 9.74700 0.010012 0.003569 0.004247
1.02857 12.04377 10.09929 -0.010130 0.004574 -0.002216
1.73405 13.11799 10.64823 -0.008997 0.013838 -0.001355
3.06041 12.91665 11.04334 -0.010603 0.002206 -0.003056
3.71453 11.71860 10.75907 -0.003402 -0.009953 0.002024
1.50346 3.63460 10.04364 0.008907 0.001778 -0.006123
0.10397 3.05992 10.21105 0.009039 0.001062 -0.009487
12.57419 3.57963 9.22601 -0.003883 0.001132 -0.000448
12.96768 4.27500 8.13398 -0.004460 0.001786 -0.000674
0.90466 4.49276 7.84361 -0.002663 -0.005393 0.003174
1.86527 4.15788 8.73493 -0.000001 -0.007457 0.005580
11.07373 5.82807 7.92271 -0.001726 -0.004441 -0.004919
10.86201 6.94984 7.00484 0.000442 -0.002144 0.009931
11.50348 6.66332 5.79081 -0.004541 0.005383 0.004329
12.29130 5.41940 5.97820 0.006989 -0.006713 0.005838
11.37766 7.49046 4.67727 -0.005218 0.004788 -0.000375
10.62332 8.63860 4.89701 -0.001000 0.001613 -0.005901
10.10387 8.96989 6.15049 0.001762 0.001710 0.003478
10.18128 8.13255 7.25007 -0.000548 -0.006729 0.002988
9.33138 10.22009 6.03189 -0.005989 0.009803 -0.008421
10.09398 9.62855 3.92274 -0.000694 0.003719 0.006834
8.60960 11.65422 4.15185 0.000192 -0.010787 0.001872
7.81303 11.53788 3.00883 0.002894 0.003974 0.008490
7.01835 12.60808 2.59811 -0.001354 -0.007060 -0.006492
7.02309 0.39324 3.34241 -0.003008 0.005518 -0.007783
7.86095 0.52039 4.45552 -0.008402 -0.001337 -0.012192
8.65563 12.86462 4.85467 0.005264 -0.002683 0.004368
5.57564 1.74523 1.94064 0.010419 -0.009315 -0.001608
4.38734 2.47341 2.04456 0.005626 0.002108 0.002862
3.73923 2.87197 0.87859 0.003832 -0.002867 -0.001086
4.25768 2.53890 13.09462 -0.002782 -0.000986 -0.008085
5.44428 1.81049 13.01482 -0.001406 -0.002860 0.002752
6.12358 1.42031 0.69750 -0.000286 -0.000005 -0.002621
12.04495 6.83919 10.96379 -0.001433 -0.005434 0.001030
3.39771 8.43238 1.83427 0.005905 -0.007341 -0.003948
6.19725 2.14248 8.84177 0.006215 -0.005266 -0.000182
8.40346 7.42960 12.37733 0.005005 0.006791 -0.005142
13.41175 12.94950 4.39484 -0.000346 -0.005675 -0.005674
12.28539 1.04959 10.90121 0.008943 0.006167 -0.007096
6.70209 5.60070 4.87337 -0.024727 -0.014768 0.003532
3.76066 9.59474 9.49118 0.001536 0.004748 -0.001088
12.04188 4.99346 7.32773 0.004907 -0.003226 -0.001293
9.30583 10.53737 4.67077 0.003725 -0.000748 -0.010363
3.77550 11.03667 6.72021 -0.011083 -0.015150 -0.012765
12.14705 4.82723 12.13020 -0.003004 0.005259 0.002248
12.53629 8.92698 10.06495 0.005395 -0.004167 0.008227
3.08966 6.18607 2.44746 -0.009806 0.006818 0.006980
3.34323 10.42473 0.58939 -0.000116 -0.001482 0.005155
12.29160 11.43142 12.63069 -0.009822 -0.014785 0.005500
7.73691 1.02931 10.22407 -0.002839 -0.006930 0.002615
4.82505 3.82182 7.96548 0.003059 0.002682 0.006272
9.74862 5.72924 13.30878 -0.002792 -0.001417 -0.006394
6.49344 8.41380 11.41169 0.009547 0.000636 -0.008638
10.93926 2.75569 2.61735 -0.006834 0.001899 -0.003756
11.95295 11.22992 5.04045 -0.002307 -0.000575 -0.002965
1.54112 1.25903 4.58853 0.003242 -0.005507 0.006080
10.33861 13.27465 10.28849 -0.002262 -0.000896 -0.001193
2.27160 3.72118 11.00825 0.000099 -0.000235 -0.011545
1.23695 1.00490 10.85149 -0.003320 -0.011513 -0.010226
4.69309 4.39394 5.09203 0.006828 0.002254 -0.002664
8.16424 7.41214 4.86044 -0.005343 0.003875 0.000299
2.02340 8.02485 9.16473 0.001787 0.000320 -0.007082
5.92615 10.53757 9.39002 -0.004324 0.001106 -0.005959
6.19914 1.46672 3.14424 -0.001633 0.000807 -0.002243
10.52510 5.62524 9.00471 -0.000687 -0.000313 -0.008543
13.03864 4.85324 5.20002 -0.002958 0.003336 -0.004656
8.77971 10.83722 6.94006 -0.002778 -0.001673 0.002837
10.23841 9.65589 2.71544 -0.000352 -0.006722 0.007834
1.35516 9.85180 11.91034 0.003231 0.000666 0.003251
1.01878 5.21932 0.48662 -0.004621 -0.005917 0.002304
5.23439 10.29755 2.41859 0.002605 0.003781 -0.007744
5.38621 11.56000 4.55164 -0.000537 -0.005107 -0.004475
2.19467 9.16546 6.17979 -0.002376 0.001895 0.002216
2.05400 7.89245 4.04870 -0.005112 0.004890 -0.000094
6.49185 11.49665 6.69983 0.000821 0.001788 -0.001546
7.52300 0.07983 7.71144 -0.005549 -0.007766 0.003868
3.62098 1.72759 8.51647 0.002792 -0.015250 0.004312
2.58386 13.08461 7.51718 -0.004609 0.000114 -0.001862
5.38715 6.18782 9.68125 0.016155 0.004204 0.005498
8.91683 3.28314 11.89869 -0.008459 0.002732 -0.002933
10.28434 7.68301 0.79368 -0.002454 0.007272 0.004286
12.04223 9.40590 0.85308 0.011262 -0.002544 0.008959
10.19089 11.43551 11.01172 0.007133 0.009191 -0.011612
8.44085 9.70381 10.91683 -0.010886 0.002944 -0.010717
1.28429 11.79390 0.10357 0.001796 -0.001193 -0.001651
1.84036 12.47604 2.42743 0.005933 -0.005183 0.001854
11.10440 13.01055 3.24216 0.006464 -0.003024 -0.005368
10.55109 12.23118 0.96532 -0.001323 0.000168 -0.001954
1.50638 1.81233 7.61971 -0.003845 -0.004265 -0.000789
10.91903 12.17903 7.69239 0.001665 0.001151 0.000944
9.81083 1.09798 11.94265 0.000935 -0.002597 0.000019
9.16903 1.86442 0.71939 -0.002066 0.000885 -0.004770
13.29185 2.66274 1.64637 -0.001044 0.003565 0.003209
0.48955 1.84210 12.88711 0.006827 0.000669 0.000087
8.97089 4.03627 1.17604 0.001508 -0.002694 -0.004202
7.04548 5.20742 2.21163 0.001378 -0.005965 -0.003312
8.48723 4.13150 6.11644 -0.002345 -0.000083 0.004616
10.39901 2.90179 5.07200 0.003784 0.000139 0.002293
7.25311 9.05280 7.21572 -0.000148 0.009774 0.001670
3.12838 6.11114 7.14702 0.004255 -0.005048 -0.005832
1.11983 10.07453 9.28598 -0.002509 0.005565 -0.005100
13.43135 12.07251 9.93330 -0.014156 0.002859 -0.002113
3.58853 0.31179 11.56418 0.005730 0.011512 0.006798
4.75160 11.59229 11.05684 0.004862 0.001628 0.004408
13.24930 3.35916 11.22224 0.003315 0.003318 0.008783
11.51842 3.41912 9.43962 0.004728 -0.002549 -0.001052
1.17295 4.95705 6.89446 -0.003590 -0.000786 -0.009251
2.91775 4.36877 8.54886 -0.002371 -0.003546 -0.008613
11.80813 7.24263 3.70643 -0.000985 -0.004661 0.002784
9.73375 8.37693 8.21372 -0.000638 -0.000051 0.001389
7.79150 10.59755 2.45800 -0.004772 0.012247 0.002723
6.36268 12.49127 1.73712 -0.008609 0.002735 -0.010481
7.84586 1.45686 5.00821 0.000134 0.008926 0.006241
9.28668 12.95903 5.73557 0.008233 0.002548 0.013383
4.00495 2.73240 3.03260 0.000848 -0.001173 0.011346
2.82035 3.45512 0.95459 -0.001964 0.002649 0.004428
5.85876 1.52585 12.04767 -0.004126 -0.005928 0.001858
7.06210 0.87249 0.61996 -0.011808 0.003726 0.003775
11.26520 6.58605 10.34837 -0.000116 -0.001316 -0.000713
3.73239 2.85235 12.19450 0.003378 -0.001442 0.005657
-----------------------------------------------------------------------------------
total drift: -0.015091 -0.016989 0.019433
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4279878425 eV
energy without entropy= -1428.4749222020 energy(sigma->0) = -1428.44363263
d Force = 0.4156280E-03[ 0.322E-03, 0.509E-03] d Energy = 0.4341105E-03-0.185E-04
d Force = 0.5196707E+00[ 0.519E+00, 0.520E+00] d Ewald = 0.5196711E+00-0.443E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000434 1 .order -0.000416 -0.000509 -0.000322
(g-gl).g = 0.137E-02 g.g = 0.272E-02 gl.gl = 0.287E-02
g(Force) = 0.272E-02 g(Stress)= 0.000E+00 ortho =-0.903E-04
gamma = 0.47943
trial = 0.18991
opt step = 0.51727 (harmonic = 0.51727) maximal distance =0.00168790
next E = -1428.428247 (d E = -0.00069)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.1429751E-04 (-0.1423179E-01)
number of electron 692.0000018 magnetization
augmentation part 29.5147752 magnetization
free energy = -0.142842798133E+04 energy without entropy= -0.142847512379E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.2273051E-03 (-0.3117005E-03)
number of electron 692.0000018 magnetization
augmentation part 29.5147449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9863
0.9863
free energy = -0.142842820863E+04 energy without entropy= -0.142847546132E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.2247484E-04 (-0.1068389E-04)
number of electron 692.0000018 magnetization
augmentation part 29.5148699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4497
0.9782 1.9212
free energy = -0.142842818616E+04 energy without entropy= -0.142847546538E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 4) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.2133500E-05 (-0.4450009E-05)
number of electron 692.0000018 magnetization
augmentation part 29.5148699 magnetization
free energy = -0.142842818402E+04 energy without entropy= -0.142847553416E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1044 2 -55.1928 3 -55.2111 4 -57.1261 5 -55.0503
6 -55.2602 7 -55.2758 8 -55.1606 9 -57.1991 10 -57.2207
11 -55.3206 12 -54.3987 13 -54.2822 14 -55.8344 15 -54.3365
16 -54.4518 17 -55.6454 18 -54.2247 19 -54.3197 20 -55.3600
21 -54.3768 22 -54.2105 23 -57.3743 24 -55.4863 25 -55.4835
26 -57.4244 27 -55.3881 28 -55.4955 29 -55.4597 30 -55.3065
31 -57.3532 32 -57.4024 33 -55.2714 34 -54.0747 35 -54.0282
36 -55.3912 37 -53.8431 38 -54.1050 39 -55.5321 40 -54.1011
41 -54.2683 42 -55.2159 43 -54.2273 44 -54.0833 45 -57.2671
46 -55.2918 47 -55.3714 48 -57.2570 49 -55.2370 50 -55.4465
51 -55.2132 52 -55.1604 53 -56.9053 54 -57.4629 55 -55.3319
56 -54.1582 57 -54.2490 58 -55.6548 59 -54.1362 60 -54.2313
61 -55.9356 62 -54.3367 63 -54.5152 64 -55.3586 65 -54.6250
66 -54.4692 67 -57.1756 68 -55.3486 69 -55.3510 70 -57.2403
71 -55.1955 72 -55.2974 73 -55.3406 74 -55.2719 75 -57.2829
76 -57.1308 77 -55.2660 78 -54.1340 79 -54.1861 80 -55.7140
81 -54.0963 82 -54.1475 83 -56.4204 84 -54.9935 85 -54.9798
86 -56.0047 87 -55.1511 88 -54.5923 89 -57.8297 90 -55.5589
91 -55.5689 92 -57.6837 93 -55.3760 94 -55.4025 95 -55.3816
96 -55.3605 97 -57.3055 98 -57.2522 99 -55.3979 100 -54.4966
101 -54.3800 102 -55.8123 103 -54.2616 104 -54.4725 105 -55.4113
106 -53.7372 107 -53.8028 108 -53.6022 109 -53.9305 110 -54.0006
111 -70.2286 112 -70.5725 113 -70.8599 114 -70.8171 115 -70.6462
116 -70.5323 117 -70.5518 118 -70.6507 119 -71.1495 120 -70.7571
121 -77.2337 122 -75.7968 123 -75.7713 124 -75.9029 125 -75.9592
126 -76.8213 127 -76.0483 128 -76.1475 129 -76.0996 130 -76.1080
131 -77.2568 132 -76.0462 133 -75.8941 134 -75.4881 135 -75.7302
136 -77.1655 137 -75.8080 138 -75.9792 139 -75.9713 140 -75.8416
141 -77.0760 142 -76.6560 143 -76.4097 144 -76.0186 145 -75.9446
146 -37.9104 147 -38.0708 148 -37.5819 149 -37.5974 150 -37.7227
151 -37.7306 152 -37.4509 153 -37.4718 154 -37.7247 155 -37.6177
156 -38.3664 157 -38.1701 158 -37.2343 159 -37.3664 160 -36.9264
161 -37.2469 162 -37.2922 163 -37.3804 164 -37.5327 165 -37.3953
166 -38.2477 167 -38.0758 168 -37.1943 169 -37.6775 170 -37.3744
171 -37.3986 172 -37.5768 173 -37.6794 174 -37.9939 175 -37.8287
176 -38.1425 177 -38.2283 178 -37.2373 179 -37.6421 180 -37.3349
181 -37.1611 182 -37.8331 183 -38.0674 184 -38.1491 185 -37.7142
186 -38.2916 187 -38.3275 188 -37.6607 189 -37.6929 190 -37.5517
191 -37.7716 192 -36.8246 193 -36.9990 194 -37.2844 195 -37.5284
196 -39.8072 197 -36.7690
E-fermi : -0.3387 XC(G=0): -7.3939 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9492 2.00000
2 -22.6489 2.00000
3 -22.6293 2.00000
4 -22.5821 2.00000
5 -22.5753 2.00000
6 -22.5305 2.00000
7 -22.5058 2.00000
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14 -22.2412 2.00000
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28 -19.8419 2.00000
29 -19.8336 2.00000
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39 -17.8957 2.00000
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41 -17.2440 2.00000
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44 -16.9304 2.00000
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46 -16.8005 2.00000
47 -16.7241 2.00000
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50 -16.3529 2.00000
51 -15.9784 2.00000
52 -15.9075 2.00000
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55 -15.5788 2.00000
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62 -14.7372 2.00000
63 -14.7050 2.00000
64 -14.6765 2.00000
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67 -14.2471 2.00000
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70 -14.1307 2.00000
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72 -13.9833 2.00000
73 -13.9405 2.00000
74 -13.9304 2.00000
75 -13.8804 2.00000
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78 -13.5918 2.00000
79 -13.4457 2.00000
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82 -12.8744 2.00000
83 -12.8473 2.00000
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85 -12.6136 2.00000
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87 -12.5127 2.00000
88 -12.4565 2.00000
89 -12.4009 2.00000
90 -12.2401 2.00000
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92 -11.9607 2.00000
93 -11.9223 2.00000
94 -11.6967 2.00000
95 -11.6667 2.00000
96 -11.5721 2.00000
97 -11.4193 2.00000
98 -11.4051 2.00000
99 -11.2733 2.00000
100 -11.1634 2.00000
101 -11.1258 2.00000
102 -11.0237 2.00000
103 -10.9957 2.00000
104 -10.9529 2.00000
105 -10.9341 2.00000
106 -10.8522 2.00000
107 -10.7893 2.00000
108 -10.6447 2.00000
109 -10.6099 2.00000
110 -10.5246 2.00000
111 -10.5008 2.00000
112 -10.4806 2.00000
113 -10.3736 2.00000
114 -10.3309 2.00000
115 -10.2893 2.00000
116 -10.2288 2.00000
117 -10.2193 2.00000
118 -10.1580 2.00000
119 -10.1326 2.00000
120 -10.0572 2.00000
121 -10.0064 2.00000
122 -9.9598 2.00000
123 -9.8733 2.00000
124 -9.7519 2.00000
125 -9.6650 2.00000
126 -9.5274 2.00000
127 -9.4239 2.00000
128 -9.3702 2.00000
129 -9.2795 2.00000
130 -9.1693 2.00000
131 -9.1310 2.00000
132 -9.0681 2.00000
133 -9.0574 2.00000
134 -8.9960 2.00000
135 -8.9025 2.00000
136 -8.8110 2.00000
137 -8.7696 2.00000
138 -8.7533 2.00000
139 -8.7380 2.00000
140 -8.6606 2.00000
141 -8.6516 2.00000
142 -8.4223 2.00000
143 -8.3567 2.00000
144 -8.3072 2.00000
145 -8.2356 2.00000
146 -8.0972 2.00000
147 -8.0609 2.00000
148 -8.0319 2.00000
149 -7.9718 2.00000
150 -7.8643 2.00000
151 -7.8187 2.00000
152 -7.8023 2.00000
153 -7.7523 2.00000
154 -7.7386 2.00000
155 -7.6698 2.00000
156 -7.6246 2.00000
157 -7.5811 2.00000
158 -7.5245 2.00000
159 -7.4841 2.00000
160 -7.3797 2.00000
161 -7.3457 2.00000
162 -7.3001 2.00000
163 -7.2556 2.00000
164 -7.1696 2.00000
165 -7.1469 2.00000
166 -7.1117 2.00000
167 -7.0948 2.00000
168 -7.0764 2.00000
169 -7.0706 2.00000
170 -7.0594 2.00000
171 -7.0024 2.00000
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174 -6.9575 2.00000
175 -6.9185 2.00000
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177 -6.8648 2.00000
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180 -6.7761 2.00000
181 -6.7662 2.00000
182 -6.7486 2.00000
183 -6.6990 2.00000
184 -6.6924 2.00000
185 -6.6434 2.00000
186 -6.6356 2.00000
187 -6.6117 2.00000
188 -6.5899 2.00000
189 -6.5379 2.00000
190 -6.5244 2.00000
191 -6.4721 2.00000
192 -6.4339 2.00000
193 -6.4131 2.00000
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195 -6.3493 2.00000
196 -6.3342 2.00000
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198 -6.3126 2.00000
199 -6.2900 2.00000
200 -6.2451 2.00000
201 -6.2262 2.00000
202 -6.1822 2.00000
203 -6.1456 2.00000
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205 -6.1015 2.00000
206 -6.0735 2.00000
207 -6.0620 2.00000
208 -6.0562 2.00000
209 -6.0044 2.00000
210 -5.9802 2.00000
211 -5.9601 2.00000
212 -5.9494 2.00000
213 -5.9041 2.00000
214 -5.8957 2.00000
215 -5.8689 2.00000
216 -5.8615 2.00000
217 -5.8446 2.00000
218 -5.8188 2.00000
219 -5.8070 2.00000
220 -5.7777 2.00000
221 -5.7530 2.00000
222 -5.7251 2.00000
223 -5.7061 2.00000
224 -5.6622 2.00000
225 -5.6417 2.00000
226 -5.6326 2.00000
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231 -5.4874 2.00000
232 -5.4708 2.00000
233 -5.4625 2.00000
234 -5.4133 2.00000
235 -5.4049 2.00000
236 -5.3522 2.00000
237 -5.3259 2.00000
238 -5.3069 2.00000
239 -5.2792 2.00000
240 -5.2559 2.00000
241 -5.2351 2.00000
242 -5.2078 2.00000
243 -5.1859 2.00000
244 -5.1554 2.00000
245 -5.1292 2.00000
246 -5.1247 2.00000
247 -5.0716 2.00000
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249 -5.0438 2.00000
250 -5.0308 2.00000
251 -5.0098 2.00000
252 -4.9605 2.00000
253 -4.9301 2.00000
254 -4.9162 2.00000
255 -4.8864 2.00000
256 -4.8650 2.00000
257 -4.8013 2.00000
258 -4.7889 2.00000
259 -4.7721 2.00000
260 -4.7361 2.00000
261 -4.7227 2.00000
262 -4.6804 2.00000
263 -4.6469 2.00000
264 -4.5985 2.00000
265 -4.5809 2.00000
266 -4.5151 2.00000
267 -4.4397 2.00000
268 -4.3477 2.00000
269 -4.2897 2.00000
270 -4.2713 2.00000
271 -4.2487 2.00000
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274 -4.0620 2.00000
275 -4.0357 2.00000
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277 -3.9422 2.00000
278 -3.8173 2.00000
279 -3.7644 2.00000
280 -3.6602 2.00000
281 -3.5579 2.00000
282 -3.5162 2.00000
283 -3.4128 2.00000
284 -3.4018 2.00000
285 -3.3682 2.00000
286 -3.3526 2.00000
287 -3.2139 2.00000
288 -3.0944 2.00000
289 -3.0104 2.00000
290 -2.9389 2.00000
291 -2.8889 2.00000
292 -2.8608 2.00000
293 -2.8277 2.00000
294 -2.8212 2.00000
295 -2.8021 2.00000
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297 -2.7362 2.00000
298 -2.7058 2.00000
299 -2.6962 2.00000
300 -2.6343 2.00000
301 -2.5896 2.00000
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303 -2.5499 2.00000
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305 -2.4654 2.00000
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310 -2.3257 2.00000
311 -2.3050 2.00000
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313 -2.2585 2.00000
314 -2.2384 2.00000
315 -2.1894 2.00000
316 -2.1709 2.00000
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336 -1.4199 2.00000
337 -1.4012 2.00000
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341 -1.1596 2.00000
342 -0.8486 2.00185
343 -0.6781 2.03735
344 -0.5957 2.06988
345 -0.4976 1.97741
346 -0.4769 1.91350
347 0.5309 -0.00000
348 0.6388 -0.00000
349 0.8308 -0.00000
350 0.8895 -0.00000
351 1.0731 -0.00000
352 1.1896 -0.00000
353 1.6537 -0.00000
354 1.6769 -0.00000
355 1.8232 -0.00000
356 1.8449 -0.00000
357 1.8938 -0.00000
358 1.9634 -0.00000
359 1.9752 -0.00000
360 2.1600 -0.00000
361 2.2218 -0.00000
362 2.7341 -0.00000
363 2.9700 -0.00000
364 3.0682 -0.00000
365 3.0789 -0.00000
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368 3.2425 -0.00000
369 3.2793 -0.00000
370 3.3543 -0.00000
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380 3.8362 -0.00000
381 3.8718 -0.00000
382 4.0499 -0.00000
383 4.1231 -0.00000
384 4.2279 -0.00000
385 4.4531 -0.00000
386 4.6149 -0.00000
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392 4.8081 -0.00000
393 4.8511 -0.00000
394 4.8787 -0.00000
395 4.9221 -0.00000
396 4.9937 0.00000
397 5.0157 0.00000
398 5.0380 0.00000
399 5.0589 0.00000
400 5.0826 0.00000
401 5.1067 0.00000
402 5.1521 0.00000
403 5.1612 0.00000
404 5.1904 0.00000
405 5.2759 0.00000
406 5.3085 0.00000
407 5.4401 0.00000
408 5.4879 0.00000
409 5.5327 0.00000
410 5.5911 0.00000
411 5.6742 0.00000
412 5.7427 0.00000
413 5.7726 0.00000
414 5.8646 0.00000
415 5.9475 0.00000
416 6.0149 0.00000
417 6.0617 0.00000
418 6.1544 0.00000
419 6.2122 0.00000
420 6.2438 0.00000
421 6.2890 0.00000
422 6.3471 0.00000
423 6.3970 0.00000
424 6.4292 0.00000
425 6.4432 0.00000
426 6.4994 0.00000
427 6.5826 0.00000
428 6.6335 0.00000
429 6.6616 0.00000
430 6.7425 0.00000
431 6.7739 0.00000
432 6.7917 0.00000
433 6.8011 0.00000
434 6.8577 0.00000
435 6.8651 0.00000
436 6.9219 0.00000
437 6.9501 0.00000
438 6.9813 0.00000
439 7.0051 0.00000
440 7.0493 0.00000
441 7.0738 0.00000
442 7.0973 0.00000
443 7.1430 0.00000
444 7.2037 0.00000
445 7.2060 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.004 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.004 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.119 -4.354 -0.449 -0.030 -0.316 -0.105 -0.003 -0.070
-4.354 2.230 0.283 0.051 0.242 0.067 0.003 0.046
-0.449 0.283 1.880 -0.203 0.250 0.203 -0.040 0.035
-0.030 0.051 -0.203 1.399 0.206 -0.040 0.119 0.027
-0.316 0.242 0.250 0.206 1.532 0.035 0.027 0.131
-0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.040 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3868.11216 -80.92839 -2927.95755 -182.44496 2253.80685 1120.98892
Hartree 5942.73934 9547.33247 6534.75784 -320.72524 1151.93657 208.11098
E(xc) -2772.83353 -2775.01249 -2772.28123 1.08444 5.77393 4.89142
Local -10712.85386-18202.46454-12299.82689 532.21070 -3334.61030 -1248.91717
n-local -1260.12875 -1258.88265 -1258.60137 -8.24027 -0.08458 -5.09865
augment 137.01993 139.32008 140.78802 -0.42143 2.29746 0.20133
Kinetic 11610.59488 11711.97443 11661.09513 -20.17776 -80.37255 -76.01979
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7566171 -13.8435496 -17.2085024 1.2854755 -1.2526173 4.1570362
in kB -12.3557106 -9.1192827 -11.3359075 0.8467925 -0.8251476 2.7384009
external PRESSURE = -10.9369669 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.948E+01 0.604E+01 0.603E+02 0.107E-11 0.671E-12 -.643E-12 -.946E+01 -.603E+01 -.603E+02 -.150E-01 -.180E-01 -.130E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57864 5.94595 11.88310 -0.005465 -0.015933 0.001535
0.28011 6.63713 12.47762 -0.006236 0.007050 -0.005916
0.37711 7.90783 11.89222 0.014767 0.001822 0.014966
12.76959 8.02602 10.85979 -0.004084 0.008219 -0.009637
1.30866 8.84594 12.32241 -0.006242 -0.006274 -0.004023
2.12136 8.42881 13.36987 0.000565 -0.013912 0.008490
2.03840 7.14819 0.46538 -0.018664 -0.002652 -0.016125
1.12027 6.20149 0.02608 0.015782 0.009039 0.015544
2.89113 7.11526 1.68041 0.006139 0.011278 0.014517
3.02402 9.25493 0.73585 0.008068 0.012325 0.006981
3.65316 9.01157 3.10758 0.003348 0.017451 0.036246
4.59109 10.03183 3.25440 -0.000821 -0.003204 -0.007795
4.67327 10.74398 4.45218 -0.011746 -0.012843 0.005341
3.81253 10.41376 5.49743 0.001496 -0.010531 -0.014031
2.87712 9.38026 5.35776 0.017080 0.007441 -0.010225
2.79770 8.68003 4.16789 -0.002969 0.003026 0.009347
4.46352 12.20550 7.02450 -0.001564 0.000688 -0.003076
5.85214 12.30300 7.05111 0.005938 -0.000335 0.004806
6.43931 0.02482 7.62742 -0.029315 0.018956 0.008950
5.63297 1.03318 8.15792 0.012437 -0.003970 -0.007588
4.24008 0.94288 8.08827 0.007793 -0.011878 -0.003959
3.66104 13.22708 7.51912 -0.005552 -0.005133 0.001819
7.17413 2.04972 9.86797 0.010649 -0.004430 0.013247
7.29651 3.42057 10.43550 -0.020726 -0.018627 -0.023668
6.34872 4.23807 9.81186 0.000533 0.024564 0.011626
5.67146 3.44428 8.76499 0.018107 -0.009180 0.015117
6.14385 5.56938 10.16191 -0.011848 -0.024106 -0.020629
7.00857 6.04952 11.13635 0.024591 0.014613 0.029076
7.97951 5.24017 11.73263 -0.000703 -0.016968 -0.004481
8.14593 3.89381 11.42818 0.016204 0.033158 0.024545
8.83336 6.09171 12.58725 -0.012697 0.015859 -0.007522
7.20366 7.44233 11.62193 0.002288 -0.014263 -0.006138
9.27348 8.54415 12.55780 -0.005593 -0.008726 -0.006060
10.27264 8.48544 0.06382 0.013999 0.009768 0.007404
11.27192 9.44873 0.08549 0.013183 -0.012291 0.015289
11.25630 10.49342 12.63617 -0.001563 -0.001582 0.007774
10.22722 10.59511 11.70088 -0.006441 -0.004066 -0.012971
9.23766 9.61832 11.65455 0.009958 0.010810 -0.000695
12.61782 11.92421 0.41789 -0.013834 -0.009560 -0.011578
0.48545 12.05115 0.79796 0.001354 0.003815 0.000625
0.79993 12.44321 2.10524 0.006673 -0.003393 0.001626
13.23735 12.73936 2.99514 0.001503 0.004448 0.010608
11.90475 12.71923 2.56119 -0.009387 -0.000691 -0.000386
11.59015 12.29766 1.28608 -0.000851 0.005270 0.002640
12.56856 12.25927 5.28462 -0.003143 -0.008852 -0.000031
12.61991 12.97265 6.56534 0.006635 0.004993 0.001390
0.21300 0.47819 6.50768 0.006810 0.006707 -0.006513
0.70405 0.52886 5.08568 -0.019256 -0.012649 0.018041
0.63510 1.16044 7.64568 0.005537 -0.005767 -0.010147
13.33021 0.96124 8.79081 -0.011584 0.003308 0.025863
12.15794 0.21070 8.75829 0.002498 -0.000401 -0.005498
11.78925 12.83801 7.66583 -0.006441 -0.002159 0.008415
11.45645 0.32080 10.04861 -0.001580 0.000506 -0.007215
0.05563 1.48621 10.20741 0.009498 -0.023773 -0.014604
11.92720 1.46396 12.21787 0.000304 0.000508 -0.001998
10.57827 1.47076 12.61857 -0.002988 0.000442 -0.000391
10.21539 1.91061 0.41955 0.008376 0.001004 -0.002487
11.18731 2.37878 1.30508 -0.000603 0.003434 0.006195
12.53215 2.34748 0.92989 -0.013924 -0.005309 -0.012462
12.90293 1.88081 13.14284 -0.001862 0.000831 -0.001918
9.78848 3.36848 3.06068 0.000698 -0.003826 -0.005074
8.83769 4.00198 2.25313 -0.001162 -0.000581 0.006608
7.76490 4.67870 2.83849 -0.004153 -0.001709 0.004215
7.63205 4.72488 4.22403 -0.001353 0.003501 -0.007984
8.58025 4.07801 5.02927 -0.008527 0.003026 0.000079
9.64751 3.39833 4.45624 -0.002279 0.004412 -0.015640
5.39113 5.34313 5.38081 -0.008761 -0.001995 0.003754
5.11544 6.47995 6.33205 0.012336 -0.009542 -0.016221
6.22531 7.33321 6.32701 -0.003564 0.021094 0.016481
7.16797 6.85145 5.29655 -0.008629 -0.003836 0.000589
6.37679 8.40469 7.20377 0.010312 -0.015956 -0.023749
5.31086 8.60372 8.06790 -0.015779 0.004080 0.014808
4.15626 7.81931 8.02438 -0.009307 -0.007043 -0.004686
4.02525 6.72555 7.16628 -0.004646 0.011723 0.012191
3.15884 8.43085 8.94657 -0.008567 0.010100 0.010507
5.11545 9.69491 9.05086 -0.007314 0.006177 0.002251
3.05560 10.71537 10.02755 -0.009111 -0.005090 -0.003061
1.69409 10.87364 9.74692 0.013412 0.012447 0.009027
1.02831 12.04387 10.09920 -0.005369 -0.003871 -0.003779
1.73377 13.11814 10.64828 0.005106 -0.007180 -0.003239
3.06016 12.91644 11.04361 -0.003999 -0.008491 -0.005571
3.71433 11.71797 10.75939 -0.009962 0.004812 0.004328
1.50377 3.63452 10.04299 -0.004301 -0.002563 -0.010272
0.10447 3.05995 10.21042 -0.011287 0.002943 0.020745
12.57402 3.57972 9.22583 0.014264 -0.004159 0.006539
12.96758 4.27487 8.13390 -0.010124 0.009672 -0.011724
0.90446 4.49223 7.84310 0.004227 -0.000378 -0.001863
1.86518 4.15724 8.73444 0.008643 0.003424 -0.013594
11.07369 5.82811 7.92240 -0.010486 -0.009782 0.014277
10.86175 6.94968 7.00481 -0.002883 0.005905 0.006584
11.50299 6.66352 5.79075 0.005658 -0.012028 0.007472
12.29111 5.41925 5.97802 -0.010215 0.011333 0.012535
11.37713 7.49027 4.67723 -0.006717 0.015875 -0.007115
10.62301 8.63862 4.89696 -0.002772 0.001553 0.003240
10.10365 8.96981 6.15078 0.001151 0.011753 -0.019437
10.18092 8.13234 7.24999 -0.001944 -0.006165 0.013942
9.33129 10.22025 6.03167 -0.019636 0.020536 0.027772
10.09377 9.62882 3.92283 0.003724 -0.003355 0.007329
8.60942 11.65459 4.15214 -0.003262 -0.018867 -0.013366
7.81271 11.53808 3.00875 0.013461 0.012082 0.026534
7.01831 12.60834 2.59816 -0.012350 -0.004776 -0.016399
7.02302 0.39371 3.34244 0.002570 -0.009550 -0.010403
7.86080 0.52063 4.45542 -0.000435 0.002882 0.001236
8.65557 12.86484 4.85493 0.001077 0.003445 0.001865
5.57571 1.74548 1.94054 0.010700 -0.010974 0.009304
4.38741 2.47376 2.04463 0.008467 0.000382 0.009783
3.73924 2.87211 0.87868 -0.002494 0.000638 0.001978
4.25746 2.53877 13.09466 -0.005603 0.001360 0.000232
5.44381 1.81040 13.01495 0.012687 -0.011799 -0.007116
6.12346 1.42020 0.69755 -0.006338 0.005045 -0.007379
12.04460 6.83890 10.96390 -0.000150 -0.012360 0.007220
3.39776 8.43216 1.83491 -0.008416 -0.016223 -0.038620
6.19751 2.14265 8.84237 -0.000862 -0.016149 -0.006773
8.40384 7.43008 12.37709 0.001135 0.003691 -0.004489
13.41223 12.94940 4.39490 0.002430 -0.003906 -0.018673
12.28561 1.04964 10.90087 0.004476 0.010579 0.009084
6.70122 5.60068 4.87325 0.006814 -0.015570 -0.012681
3.76034 9.59453 9.49128 0.005876 -0.009205 -0.008264
12.04166 4.99358 7.32760 0.014566 -0.010837 -0.001196
9.30580 10.53756 4.67064 -0.002575 0.005313 0.001371
3.77527 11.03658 6.71991 0.003690 0.011947 0.002152
12.14667 4.82704 12.13047 -0.000276 0.009319 0.000656
12.53636 8.92631 10.06519 0.005273 -0.005923 0.010841
3.08923 6.18593 2.44784 -0.008687 0.000223 0.008089
3.34355 10.42406 0.58923 -0.004806 -0.006249 0.003566
12.29194 11.43102 12.63052 0.013420 0.009302 0.015315
7.73646 1.02916 10.22514 -0.005566 0.005418 -0.001070
4.82569 3.82195 7.96554 -0.008536 0.006678 -0.003043
9.74849 5.72961 13.30901 0.006625 -0.002857 0.000369
6.49404 8.41418 11.41123 0.000646 0.010735 -0.008817
10.93909 2.75564 2.61736 -0.003772 -0.000017 -0.008096
11.95299 11.23012 5.04015 0.002702 0.007847 -0.001450
1.54190 1.25859 4.58889 0.018503 0.009870 -0.008053
10.33850 13.27485 10.28844 0.004595 0.002896 -0.001869
2.27179 3.72130 11.00736 0.012302 0.000035 0.004916
1.23731 1.00451 10.85135 -0.019103 0.014115 -0.005892
4.69278 4.39393 5.09159 0.006443 -0.001544 -0.002618
8.16387 7.41219 4.86006 -0.002081 0.002365 -0.000988
2.02307 8.02439 9.16466 0.014325 0.005452 -0.009088
5.92562 10.53746 9.38980 -0.004646 -0.001438 -0.005295
6.19943 1.46692 3.14435 -0.015488 0.014183 -0.012394
10.52498 5.62515 9.00458 0.005746 0.002459 -0.019340
13.03797 4.85330 5.19962 0.009468 -0.005986 -0.012949
8.77948 10.83745 6.94046 0.014455 -0.019471 -0.030044
10.23832 9.65611 2.71562 0.000151 -0.006549 -0.000170
1.35531 9.85127 11.91018 0.003934 -0.000897 0.004632
1.01821 5.21895 0.48714 -0.004299 -0.004079 0.001510
5.23456 10.29727 2.41850 -0.000698 0.002445 -0.003798
5.38636 11.55973 4.55140 0.009769 0.007237 -0.001913
2.19451 9.16610 6.17988 -0.012439 -0.001181 0.015817
2.05348 7.89268 4.04910 -0.001622 0.008432 0.000084
6.49205 11.49690 6.69983 0.000732 0.000352 -0.001968
7.52294 0.07960 7.71203 0.015900 -0.004956 0.005405
3.62106 1.72722 8.51732 -0.004349 -0.002662 0.010222
2.58379 13.08477 7.51747 -0.004005 0.000411 -0.001522
5.38799 6.18813 9.68092 0.010332 0.008548 0.002428
8.91623 3.28347 11.89957 -0.001699 -0.005064 0.000143
10.28424 7.68347 0.79398 -0.002767 0.012458 -0.001114
12.04258 9.40606 0.85371 -0.000666 -0.001554 -0.002969
10.19195 11.43571 11.01093 0.008033 -0.001607 -0.001108
8.44156 9.70410 10.91603 -0.003731 0.001878 -0.003640
1.28492 11.79391 0.10353 0.003527 -0.002047 -0.002557
1.84117 12.47590 2.42738 0.000588 -0.005048 0.001597
11.10506 13.01068 3.24201 0.008438 -0.003720 -0.007115
10.55176 12.23144 0.96510 0.001769 0.000027 -0.000709
1.50683 1.81191 7.61984 0.001419 0.000518 -0.000658
10.91902 12.17942 7.69212 0.004206 0.003004 0.000120
9.81108 1.09780 11.94261 -0.000057 -0.002804 -0.000410
9.16909 1.86416 0.71926 -0.006619 0.000466 -0.003452
13.29188 2.66284 1.64642 0.003519 0.005346 0.007820
0.48978 1.84223 12.88725 0.006003 0.000256 -0.000450
8.97073 4.03598 1.17580 0.003190 -0.002910 -0.011477
7.04520 5.20710 2.21121 0.003739 -0.007933 -0.002644
8.48700 4.13190 6.11627 -0.002178 -0.000541 0.004587
10.39892 2.90224 5.07207 0.005170 -0.001255 0.003283
7.25274 9.05277 7.21539 -0.003407 0.007846 0.002260
3.12824 6.11097 7.14674 0.001608 -0.007518 -0.006631
1.11946 10.07456 9.28576 -0.002483 0.004599 -0.005232
13.43103 12.07259 9.93303 -0.010956 0.002708 -0.001666
3.58870 0.31135 11.56472 0.001564 0.008004 0.003422
4.75136 11.59181 11.05739 0.004116 0.001161 0.003915
13.24952 3.35930 11.22237 0.011244 -0.000851 -0.012992
11.51870 3.41924 9.43976 -0.007332 -0.004102 0.001425
1.17276 4.95653 6.89357 -0.006080 -0.005769 0.000809
2.91777 4.36807 8.54775 -0.008211 -0.004898 -0.006446
11.80745 7.24250 3.70631 -0.000357 -0.005674 0.003038
9.73346 8.37684 8.21368 -0.000297 -0.001143 0.000684
7.79111 10.59786 2.45815 -0.004478 0.006602 -0.000483
6.36232 12.49145 1.73699 -0.001785 0.004349 -0.001373
7.84571 1.45726 5.00831 0.000126 0.002192 0.002039
9.28656 12.95949 5.73595 0.006639 0.001502 0.010903
4.00541 2.73293 3.03301 0.002257 -0.002494 0.004059
2.82035 3.45546 0.95499 0.001414 0.000210 0.002645
5.85830 1.52539 12.04754 -0.008356 -0.003076 0.011024
7.06182 0.87238 0.61992 -0.008310 0.001539 0.003042
11.26490 6.58570 10.34844 -0.000422 -0.001629 -0.001507
3.73202 2.85206 12.19486 0.000094 0.000621 -0.001585
-----------------------------------------------------------------------------------
total drift: 0.000725 -0.002369 0.020374
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4281840233 eV
energy without entropy= -1428.4755341635 energy(sigma->0) = -1428.44396740
d Force = 0.1789617E-03[-0.197E-03, 0.555E-03] d Energy = 0.1961809E-03-0.172E-04
d Force = 0.8942374E+00[ 0.893E+00, 0.895E+00] d Ewald = 0.8942371E+00 0.302E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.7187627E-06 (-0.9772348E-03)
number of electron 692.0000018 magnetization
augmentation part 29.5149042 magnetization
free energy = -0.142842818544E+04 energy without entropy= -0.142847553815E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1511579E-04 (-0.2175309E-04)
number of electron 692.0000018 magnetization
augmentation part 29.5149227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9476
0.9476
free energy = -0.142842820055E+04 energy without entropy= -0.142847556717E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
eigenvalue-minimisations : 508
total energy-change (2. order) : 0.1974091E-05 (-0.6632235E-06)
number of electron 692.0000018 magnetization
augmentation part 29.5149227 magnetization
free energy = -0.142842819858E+04 energy without entropy= -0.142847558160E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1043 2 -55.1924 3 -55.2104 4 -57.1262 5 -55.0494
6 -55.2595 7 -55.2750 8 -55.1600 9 -57.1993 10 -57.2205
11 -55.3201 12 -54.3983 13 -54.2820 14 -55.8339 15 -54.3363
16 -54.4514 17 -55.6445 18 -54.2240 19 -54.3194 20 -55.3592
21 -54.3763 22 -54.2099 23 -57.3744 24 -55.4868 25 -55.4836
26 -57.4246 27 -55.3885 28 -55.4959 29 -55.4599 30 -55.3070
31 -57.3535 32 -57.4024 33 -55.2718 34 -54.0749 35 -54.0284
36 -55.3916 37 -53.8435 38 -54.1051 39 -55.5324 40 -54.1014
41 -54.2685 42 -55.2162 43 -54.2275 44 -54.0832 45 -57.2673
46 -55.2923 47 -55.3719 48 -57.2572 49 -55.2377 50 -55.4470
51 -55.2136 52 -55.1607 53 -56.9050 54 -57.4626 55 -55.3321
56 -54.1584 57 -54.2493 58 -55.6551 59 -54.1365 60 -54.2313
61 -55.9358 62 -54.3370 63 -54.5152 64 -55.3586 65 -54.6250
66 -54.4692 67 -57.1759 68 -55.3486 69 -55.3507 70 -57.2396
71 -55.1951 72 -55.2972 73 -55.3401 74 -55.2718 75 -57.2824
76 -57.1303 77 -55.2657 78 -54.1335 79 -54.1859 80 -55.7136
81 -54.0959 82 -54.1471 83 -56.4208 84 -54.9932 85 -54.9799
86 -56.0050 87 -55.1510 88 -54.5924 89 -57.8300 90 -55.5592
91 -55.5692 92 -57.6837 93 -55.3763 94 -55.4026 95 -55.3817
96 -55.3607 97 -57.3054 98 -57.2523 99 -55.3978 100 -54.4966
101 -54.3801 102 -55.8124 103 -54.2618 104 -54.4726 105 -55.4115
106 -53.7373 107 -53.8030 108 -53.6024 109 -53.9306 110 -54.0008
111 -70.2286 112 -70.5726 113 -70.8599 114 -70.8174 115 -70.6467
116 -70.5320 117 -70.5516 118 -70.6501 119 -71.1497 120 -70.7567
121 -77.2328 122 -75.7977 123 -75.7708 124 -75.9036 125 -75.9585
126 -76.8223 127 -76.0489 128 -76.1463 129 -76.0993 130 -76.1078
131 -77.2573 132 -76.0463 133 -75.8943 134 -75.4879 135 -75.7296
136 -77.1655 137 -75.8089 138 -75.9784 139 -75.9718 140 -75.8405
141 -77.0765 142 -76.6563 143 -76.4092 144 -76.0198 145 -75.9443
146 -37.9109 147 -38.0705 148 -37.5820 149 -37.5954 150 -37.7203
151 -37.7305 152 -37.4506 153 -37.4695 154 -37.7229 155 -37.6174
156 -38.3657 157 -38.1692 158 -37.2353 159 -37.3677 160 -36.9275
161 -37.2479 162 -37.2919 163 -37.3805 164 -37.5339 165 -37.3965
166 -38.2471 167 -38.0765 168 -37.1948 169 -37.6775 170 -37.3740
171 -37.3988 172 -37.5761 173 -37.6797 174 -37.9942 175 -37.8289
176 -38.1429 177 -38.2274 178 -37.2366 179 -37.6418 180 -37.3352
181 -37.1608 182 -37.8352 183 -38.0664 184 -38.1496 185 -37.7147
186 -38.2918 187 -38.3277 188 -37.6605 189 -37.6941 190 -37.5524
191 -37.7718 192 -36.8253 193 -36.9996 194 -37.2858 195 -37.5285
196 -39.8070 197 -36.7688
E-fermi : -0.3390 XC(G=0): -7.3939 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9494 2.00000
2 -22.6482 2.00000
3 -22.6293 2.00000
4 -22.5818 2.00000
5 -22.5758 2.00000
6 -22.5301 2.00000
7 -22.5059 2.00000
8 -22.4896 2.00000
9 -22.4260 2.00000
10 -22.3966 2.00000
11 -22.3568 2.00000
12 -22.3532 2.00000
13 -22.3083 2.00000
14 -22.2412 2.00000
15 -22.1802 2.00000
16 -22.0546 2.00000
17 -22.0400 2.00000
18 -21.9309 2.00000
19 -21.8834 2.00000
20 -21.8513 2.00000
21 -21.8364 2.00000
22 -21.8154 2.00000
23 -21.7555 2.00000
24 -21.6939 2.00000
25 -21.4666 2.00000
26 -20.2420 2.00000
27 -19.9082 2.00000
28 -19.8419 2.00000
29 -19.8336 2.00000
30 -19.7311 2.00000
31 -19.6933 2.00000
32 -19.6881 2.00000
33 -19.6595 2.00000
34 -19.6151 2.00000
35 -19.3386 2.00000
36 -18.1262 2.00000
37 -18.0558 2.00000
38 -17.9294 2.00000
39 -17.8955 2.00000
40 -17.7053 2.00000
41 -17.2441 2.00000
42 -17.0886 2.00000
43 -17.0726 2.00000
44 -16.9306 2.00000
45 -16.8579 2.00000
46 -16.8007 2.00000
47 -16.7243 2.00000
48 -16.6452 2.00000
49 -16.5481 2.00000
50 -16.3529 2.00000
51 -15.9786 2.00000
52 -15.9078 2.00000
53 -15.8168 2.00000
54 -15.7074 2.00000
55 -15.5781 2.00000
56 -15.3196 2.00000
57 -15.2380 2.00000
58 -15.2067 2.00000
59 -15.0352 2.00000
60 -14.9624 2.00000
61 -14.9471 2.00000
62 -14.7373 2.00000
63 -14.7051 2.00000
64 -14.6766 2.00000
65 -14.3783 2.00000
66 -14.2891 2.00000
67 -14.2473 2.00000
68 -14.1814 2.00000
69 -14.1507 2.00000
70 -14.1305 2.00000
71 -14.0428 2.00000
72 -13.9836 2.00000
73 -13.9408 2.00000
74 -13.9306 2.00000
75 -13.8808 2.00000
76 -13.8202 2.00000
77 -13.6646 2.00000
78 -13.5921 2.00000
79 -13.4456 2.00000
80 -13.3346 2.00000
81 -12.9974 2.00000
82 -12.8743 2.00000
83 -12.8475 2.00000
84 -12.7414 2.00000
85 -12.6137 2.00000
86 -12.5241 2.00000
87 -12.5123 2.00000
88 -12.4566 2.00000
89 -12.4010 2.00000
90 -12.2402 2.00000
91 -12.1304 2.00000
92 -11.9606 2.00000
93 -11.9225 2.00000
94 -11.6969 2.00000
95 -11.6661 2.00000
96 -11.5723 2.00000
97 -11.4193 2.00000
98 -11.4051 2.00000
99 -11.2732 2.00000
100 -11.1634 2.00000
101 -11.1260 2.00000
102 -11.0237 2.00000
103 -10.9958 2.00000
104 -10.9527 2.00000
105 -10.9338 2.00000
106 -10.8522 2.00000
107 -10.7892 2.00000
108 -10.6447 2.00000
109 -10.6098 2.00000
110 -10.5247 2.00000
111 -10.5008 2.00000
112 -10.4807 2.00000
113 -10.3736 2.00000
114 -10.3309 2.00000
115 -10.2893 2.00000
116 -10.2285 2.00000
117 -10.2194 2.00000
118 -10.1581 2.00000
119 -10.1327 2.00000
120 -10.0571 2.00000
121 -10.0066 2.00000
122 -9.9598 2.00000
123 -9.8732 2.00000
124 -9.7519 2.00000
125 -9.6651 2.00000
126 -9.5271 2.00000
127 -9.4239 2.00000
128 -9.3699 2.00000
129 -9.2796 2.00000
130 -9.1697 2.00000
131 -9.1310 2.00000
132 -9.0683 2.00000
133 -9.0569 2.00000
134 -8.9961 2.00000
135 -8.9027 2.00000
136 -8.8114 2.00000
137 -8.7697 2.00000
138 -8.7533 2.00000
139 -8.7383 2.00000
140 -8.6603 2.00000
141 -8.6512 2.00000
142 -8.4223 2.00000
143 -8.3565 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3868.27850 -80.23634 -2928.24892 -182.64576 2253.97330 1120.88405
Hartree 5942.73434 9547.70593 6534.61286 -320.81068 1151.97548 207.99129
E(xc) -2772.83649 -2775.01378 -2772.28489 1.08367 5.77422 4.89142
Local -10712.72334-18203.47026-12299.40423 532.48495 -3334.79272 -1248.68696
n-local -1260.13650 -1258.88246 -1258.60548 -8.23871 -0.08665 -5.09932
augment 137.01949 139.31839 140.78673 -0.42108 2.29754 0.20103
Kinetic 11610.65381 11711.94152 11661.12423 -20.16005 -80.37384 -76.02654
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7496539 -13.8194513 -17.2021614 1.2923190 -1.2326763 4.1549688
in kB -12.3511238 -9.1034082 -11.3317304 0.8513006 -0.8120117 2.7370390
external PRESSURE = -10.9287541 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.708E+02 -.855E+01 -.313E+02 0.766E+02 0.831E+01 0.300E+02 -.576E+01 0.242E+00 0.134E+01 -.865E-04 0.238E-04 0.336E-03
0.113E+02 -.662E+01 0.423E+02 -.105E+02 0.691E+01 -.482E+02 -.775E+00 -.288E+00 0.589E+01 -.871E-04 -.185E-03 0.348E-04
0.481E+02 -.339E+02 0.471E+02 -.520E+02 0.367E+02 -.504E+02 0.385E+01 -.279E+01 0.333E+01 0.262E-04 -.344E-03 -.169E-03
-.160E+01 0.142E+02 -.598E+02 0.111E+01 -.139E+02 0.655E+02 0.485E+00 -.263E+00 -.568E+01 0.269E-05 0.675E-04 -.100E-03
-.372E+02 0.288E+02 -.385E+02 0.412E+02 -.314E+02 0.417E+02 -.400E+01 0.263E+01 -.321E+01 0.462E-04 0.153E-04 -.508E-04
-.408E+02 -.251E+02 -.980E+01 0.455E+02 0.287E+02 0.991E+01 -.474E+01 -.358E+01 -.110E+00 0.268E-03 0.124E-03 -.123E-03
0.556E+02 0.315E+02 0.187E+02 -.604E+02 -.349E+02 -.188E+02 0.487E+01 0.336E+01 0.111E+00 0.145E-04 -.128E-03 -.215E-03
0.413E+02 0.308E+02 0.394E+02 -.445E+02 -.353E+02 -.418E+02 0.323E+01 0.443E+01 0.245E+01 -.358E-03 0.574E-04 -.386E-04
0.480E+02 0.295E+02 0.121E+02 -.539E+02 -.295E+02 -.130E+02 0.589E+01 0.500E-02 0.865E+00 -.334E-03 0.793E-04 -.669E-04
-.456E+02 -.327E+02 -.476E+02 0.484E+02 0.369E+02 0.504E+02 -.282E+01 -.425E+01 -.282E+01 0.778E-04 0.124E-03 0.533E-03
-.680E+02 -.661E+01 -.523E+02 0.738E+02 0.590E+01 0.539E+02 -.575E+01 0.708E+00 -.158E+01 0.686E-04 -.140E-03 0.435E-03
0.557E+01 -.261E+02 -.576E+02 -.724E+01 0.278E+02 0.627E+02 0.168E+01 -.165E+01 -.519E+01 -.141E-03 0.693E-04 0.444E-03
0.733E+02 0.113E+02 -.732E+00 -.790E+02 -.120E+02 0.192E+01 0.573E+01 0.767E+00 -.119E+01 0.990E-05 0.530E-04 -.522E-04
-.333E+02 -.265E+02 0.658E+02 0.348E+02 0.289E+02 -.710E+02 -.150E+01 -.241E+01 0.519E+01 -.121E-03 -.385E-03 -.223E-03
-.412E+02 -.178E+02 0.147E+02 0.469E+02 0.189E+02 -.157E+02 -.576E+01 -.109E+01 0.102E+01 -.162E-03 -.317E-03 -.286E-03
-.405E+02 0.212E+02 0.632E+02 0.428E+02 -.226E+02 -.684E+02 -.231E+01 0.134E+01 0.526E+01 -.339E-03 -.121E-03 -.111E-03
0.241E+02 -.179E+02 -.569E+02 -.265E+02 0.192E+02 0.622E+02 0.239E+01 -.138E+01 -.523E+01 -.684E-04 -.121E-04 -.442E-04
0.226E+02 0.496E+02 0.548E+02 -.227E+02 -.546E+02 -.578E+02 0.528E-01 0.504E+01 0.299E+01 -.104E-04 0.151E-03 -.782E-04
0.379E+02 0.219E+02 0.611E+02 -.414E+02 -.225E+02 -.657E+02 0.353E+01 0.641E+00 0.463E+01 -.116E-04 0.247E-03 -.960E-04
0.191E-01 -.452E+02 -.375E+02 -.132E+00 0.503E+02 0.404E+02 0.113E+00 -.507E+01 -.295E+01 0.712E-04 0.143E-03 -.203E-03
-.280E+02 -.336E+02 -.467E+02 0.313E+02 0.341E+02 0.515E+02 -.334E+01 -.496E+00 -.477E+01 0.924E-04 0.925E-04 0.554E-04
0.378E+02 -.157E+02 -.441E+02 -.399E+02 0.171E+02 0.494E+02 0.206E+01 -.143E+01 -.534E+01 0.133E-03 0.172E-03 -.612E-04
0.437E+02 -.287E+02 -.176E+02 -.486E+02 0.318E+02 0.180E+02 0.483E+01 -.310E+01 -.427E+00 0.285E-04 -.553E-04 0.182E-03
-.142E+02 0.263E+02 0.246E+02 0.164E+02 -.279E+02 -.297E+02 -.220E+01 0.155E+01 0.507E+01 -.581E-04 -.967E-04 0.609E-04
-.400E+02 0.361E+02 0.207E+02 0.450E+02 -.390E+02 -.211E+02 -.495E+01 0.291E+01 0.474E+00 -.255E-04 -.160E-04 0.916E-04
0.564E+02 0.245E+01 0.321E+02 -.620E+02 -.430E+01 -.365E+02 0.555E+01 0.185E+01 0.435E+01 -.149E-03 -.109E-03 0.962E-04
0.922E+01 -.173E+02 0.175E+02 -.122E+02 0.191E+02 -.224E+02 0.294E+01 -.177E+01 0.486E+01 -.298E-04 -.128E-03 0.293E-03
-----------------------------------------------------------------------------------------------
0.945E+01 0.601E+01 0.604E+02 0.112E-11 -.199E-12 0.767E-12 -.944E+01 -.600E+01 -.604E+02 -.205E-01 -.174E-01 0.192E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57871 5.94598 11.88301 -0.003418 -0.011697 0.001935
0.28021 6.63727 12.47753 -0.007806 0.003629 -0.005106
0.37717 7.90796 11.89220 0.011024 0.000628 0.011679
12.76965 8.02622 10.85971 -0.004445 0.003842 -0.007200
1.30860 8.84605 12.32235 -0.002086 -0.004745 -0.001201
2.12132 8.42886 13.36980 0.002947 -0.009317 0.009433
2.03839 7.14826 0.46521 -0.013183 -0.001747 -0.010251
1.12039 6.20160 0.02598 0.011400 0.006623 0.013131
2.89123 7.11534 1.68035 0.002976 0.010380 0.010205
3.02406 9.25510 0.73590 0.003889 0.008327 0.002486
3.65324 9.01160 3.10760 0.001970 0.013798 0.029452
4.59108 10.03182 3.25437 -0.000051 -0.001470 -0.005347
4.67318 10.74392 4.45221 -0.006473 -0.008055 0.004735
3.81251 10.41374 5.49748 0.002086 -0.010194 -0.014568
2.87722 9.38021 5.35763 0.011728 0.006294 -0.002686
2.79779 8.67995 4.16779 -0.002977 0.004533 0.010932
4.46350 12.20539 7.02443 -0.001522 0.003591 -0.001664
5.85203 12.30293 7.05105 0.010373 0.001854 0.005886
6.43915 0.02484 7.62735 -0.019399 0.016301 0.008288
5.63302 1.03324 8.15784 0.006003 -0.007457 -0.009523
4.24010 0.94281 8.08811 0.005005 -0.008317 -0.001504
3.66106 13.22698 7.51900 -0.005971 -0.001617 0.003558
7.17413 2.04965 9.86771 0.009810 -0.000651 0.014444
7.29646 3.42047 10.43526 -0.014993 -0.013044 -0.015482
6.34862 4.23803 9.81179 0.002370 0.020988 0.011530
5.67137 3.44423 8.76496 0.014756 -0.007977 0.011240
6.14374 5.56924 10.16189 -0.008705 -0.016651 -0.015352
7.00860 6.04949 11.13642 0.017981 0.010255 0.021237
7.97957 5.24009 11.73254 -0.002745 -0.015310 -0.004847
8.14602 3.89388 11.42806 0.012711 0.022432 0.018297
8.83332 6.09153 12.58717 -0.008580 0.018434 -0.004032
7.20358 7.44220 11.62200 0.001446 -0.010190 -0.006159
9.27338 8.54407 12.55783 -0.004182 -0.009845 -0.004512
10.27264 8.48533 0.06384 0.010618 0.009776 0.004349
11.27187 9.44860 0.08548 0.011789 -0.009020 0.011530
11.25607 10.49332 12.63617 0.002797 0.002167 0.007808
10.22696 10.59504 11.70089 -0.001337 -0.003901 -0.009036
9.23749 9.61829 11.65463 0.009103 0.007380 0.000117
12.61761 11.92416 0.41789 -0.010977 -0.007431 -0.008963
0.48527 12.05116 0.79798 0.000875 0.003025 -0.000834
0.79977 12.44319 2.10521 0.004962 -0.002550 0.002720
13.23721 12.73937 2.99515 -0.000224 0.004299 0.009239
11.90455 12.71919 2.56123 -0.005942 -0.000474 -0.000140
11.58996 12.29762 1.28611 -0.000610 0.004718 0.002034
12.56848 12.25922 5.28470 -0.001611 -0.006866 -0.001176
12.61985 12.97262 6.56541 0.006879 0.004790 0.000227
0.21291 0.47821 6.50766 0.006218 0.006199 -0.004094
0.70385 0.52889 5.08572 -0.014094 -0.010103 0.012688
0.63500 1.16043 7.64566 0.005581 -0.004275 -0.007240
13.33011 0.96128 8.79092 -0.008969 0.001992 0.018574
12.15792 0.21062 8.75833 0.003258 0.000880 -0.004066
11.78921 12.83792 7.66591 -0.004956 -0.001236 0.006925
11.45647 0.32072 10.04863 -0.002163 0.002077 -0.004736
0.05562 1.48620 10.20737 0.007471 -0.022633 -0.009113
11.92715 1.46396 12.21792 0.000123 0.000065 -0.003987
10.57823 1.47080 12.61857 -0.003089 0.000387 0.000544
10.21542 1.91067 0.41957 0.005437 0.000306 -0.002458
11.18730 2.37881 1.30511 -0.000983 0.003187 0.005297
12.53209 2.34746 0.92984 -0.010474 -0.003936 -0.009437
12.90288 1.88081 13.14283 -0.001369 0.000627 -0.001859
9.78853 3.36849 3.06072 -0.000088 -0.003541 -0.005949
8.83769 4.00206 2.25324 0.000497 -0.001678 0.002820
7.76493 4.67878 2.83860 -0.002850 -0.003383 0.002119
7.63216 4.72485 4.22409 -0.002802 0.005297 -0.006556
8.58030 4.07796 5.02931 -0.007054 0.002105 0.000749
9.64753 3.39828 4.45623 -0.001192 0.003768 -0.013727
5.39117 5.34314 5.38095 -0.004822 -0.001806 0.001719
5.11556 6.47996 6.33214 0.008610 -0.008083 -0.013391
6.22540 7.33326 6.32720 -0.003194 0.015790 0.010901
7.16806 6.85140 5.29665 -0.006959 -0.001434 0.000319
6.37692 8.40470 7.20383 0.006985 -0.012761 -0.019323
5.31092 8.60379 8.06798 -0.013280 0.002110 0.011119
4.15632 7.81936 8.02442 -0.008474 -0.005390 -0.003174
4.02531 6.72561 7.16642 -0.002992 0.009153 0.008066
3.15889 8.43094 8.94659 -0.005266 0.010680 0.009546
5.11558 9.69498 9.05086 -0.009466 0.006072 0.003264
3.05563 10.71550 10.02751 -0.006080 -0.007072 -0.003254
1.69415 10.87368 9.74694 0.012910 0.009960 0.007849
1.02837 12.04385 10.09923 -0.006448 -0.001301 -0.003256
1.73384 13.11810 10.64826 0.001900 -0.002515 -0.002763
3.06022 12.91650 11.04354 -0.006099 -0.005697 -0.004838
3.71438 11.71814 10.75931 -0.008234 0.000382 0.003946
1.50369 3.63454 10.04316 -0.000698 -0.001384 -0.009820
0.10434 3.05994 10.21058 -0.006377 0.002431 0.013032
12.57407 3.57969 9.22588 0.009421 -0.002630 0.004673
12.96761 4.27491 8.13392 -0.008580 0.007643 -0.008972
0.90451 4.49237 7.84324 0.002596 -0.001955 -0.001249
1.86521 4.15741 8.73457 0.006373 0.000190 -0.009112
11.07370 5.82810 7.92248 -0.008685 -0.008156 0.009505
10.86182 6.94972 7.00482 -0.002448 0.003851 0.007488
11.50312 6.66347 5.79076 0.002817 -0.007471 0.006634
12.29116 5.41929 5.97807 -0.006095 0.006848 0.010825
11.37727 7.49032 4.67724 -0.006490 0.012973 -0.005537
10.62309 8.63862 4.89698 -0.002519 0.001719 0.000911
10.10371 8.96983 6.15071 0.001213 0.009137 -0.013483
10.18101 8.13240 7.25001 -0.001806 -0.006326 0.011104
9.33131 10.22021 6.03173 -0.016554 0.018325 0.019357
10.09382 9.62875 3.92281 0.002550 -0.001405 0.007389
8.60946 11.65450 4.15206 -0.002460 -0.016762 -0.009387
7.81279 11.53802 3.00878 0.010781 0.009903 0.021825
7.01832 12.60828 2.59815 -0.009633 -0.005159 -0.013765
7.02304 0.39358 3.34243 0.001183 -0.005623 -0.009661
7.86084 0.52057 4.45545 -0.002334 0.001694 -0.002088
8.65559 12.86478 4.85486 0.002057 0.002159 0.002604
5.57569 1.74542 1.94057 0.010791 -0.010388 0.006817
4.38739 2.47367 2.04461 0.007662 0.001099 0.008011
3.73924 2.87208 0.87865 -0.000806 -0.000283 0.001287
4.25752 2.53880 13.09465 -0.005082 0.000776 -0.001841
5.44393 1.81042 13.01492 0.009129 -0.009799 -0.004431
6.12349 1.42023 0.69754 -0.004733 0.003641 -0.006568
12.04469 6.83897 10.96387 -0.001126 -0.011401 0.005874
3.39775 8.43222 1.83474 -0.004906 -0.014601 -0.029002
6.19744 2.14261 8.84221 0.001950 -0.012847 -0.003603
8.40374 7.42996 12.37716 0.002821 0.005464 -0.004883
13.41210 12.94943 4.39489 0.002845 -0.004137 -0.015559
12.28555 1.04963 10.90096 0.005995 0.009751 0.004713
6.70145 5.60069 4.87328 -0.002701 -0.015694 -0.008829
3.76043 9.59459 9.49125 0.004168 -0.006509 -0.006422
12.04172 4.99355 7.32763 0.011811 -0.008757 -0.001710
9.30581 10.53751 4.67067 -0.001163 0.004369 -0.002003
3.77533 11.03660 6.71999 -0.000458 0.004979 -0.001834
12.14677 4.82709 12.13040 -0.001837 0.007454 0.001582
12.53634 8.92649 10.06512 0.005304 -0.006451 0.010318
3.08934 6.18597 2.44774 -0.009600 0.001091 0.008938
3.34346 10.42423 0.58927 -0.002884 -0.005819 0.003744
12.29185 11.43113 12.63056 0.008328 0.002545 0.012440
7.73658 1.02920 10.22486 -0.005241 0.001663 0.001913
4.82552 3.82192 7.96552 -0.003717 0.005798 0.000030
9.74852 5.72951 13.30895 0.003768 -0.001671 -0.001042
6.49388 8.41408 11.41135 0.004055 0.008976 -0.009433
10.93913 2.75566 2.61736 -0.004761 0.000380 -0.007610
11.95298 11.23007 5.04023 0.001800 0.006422 -0.002441
1.54170 1.25871 4.58880 0.015879 0.005582 -0.003751
10.33853 13.27480 10.28845 0.003170 0.002489 -0.001826
2.27174 3.72127 11.00759 0.009511 0.000261 -0.000950
1.23721 1.00461 10.85139 -0.014803 0.007338 -0.007414
4.69286 4.39393 5.09171 0.005568 -0.001289 -0.003640
8.16396 7.41218 4.86016 -0.003152 0.003007 -0.001573
2.02316 8.02451 9.16468 0.009473 0.002686 -0.008781
5.92576 10.53749 9.38986 -0.005126 -0.000626 -0.005665
6.19936 1.46687 3.14432 -0.011692 0.011398 -0.009835
10.52501 5.62517 9.00462 0.004013 0.001540 -0.016797
13.03814 4.85329 5.19973 0.005275 -0.003254 -0.011427
8.77954 10.83739 6.94035 0.009917 -0.014721 -0.021250
10.23834 9.65605 2.71557 -0.000105 -0.006175 0.002461
1.35527 9.85141 11.91022 0.003845 -0.000676 0.004225
1.01836 5.21905 0.48700 -0.004386 -0.004642 0.001833
5.23451 10.29734 2.41852 0.000248 0.002766 -0.004970
5.38632 11.55980 4.55147 0.007292 0.004211 -0.002504
2.19455 9.16593 6.17986 -0.010020 -0.000407 0.012586
2.05361 7.89262 4.04899 -0.002651 0.007393 0.000052
6.49200 11.49684 6.69983 0.000690 0.000750 -0.001849
7.52296 0.07966 7.71187 0.010568 -0.005652 0.005075
3.62104 1.72732 8.51710 -0.002487 -0.005902 0.008785
2.58381 13.08473 7.51739 -0.004055 0.000296 -0.001590
5.38777 6.18805 9.68101 0.011861 0.007493 0.003103
8.91639 3.28339 11.89934 -0.003362 -0.002979 -0.000534
10.28427 7.68335 0.79390 -0.002659 0.011323 0.000166
12.04249 9.40602 0.85354 0.002400 -0.001829 0.000092
10.19167 11.43566 11.01113 0.007876 0.001091 -0.003865
8.44138 9.70402 10.91624 -0.005352 0.002171 -0.005414
1.28476 11.79391 0.10354 0.003213 -0.001845 -0.002346
1.84096 12.47594 2.42739 0.002109 -0.005159 0.001643
11.10489 13.01065 3.24205 0.008230 -0.003631 -0.006859
10.55158 12.23137 0.96516 0.001350 0.000069 -0.000990
1.50671 1.81202 7.61980 0.000212 -0.000705 -0.000704
10.91902 12.17932 7.69219 0.003626 0.002567 0.000293
9.81101 1.09785 11.94262 0.000277 -0.002749 -0.000308
9.16908 1.86423 0.71929 -0.005317 0.000602 -0.003828
13.29187 2.66282 1.64640 0.002374 0.004934 0.006616
0.48972 1.84220 12.88721 0.006228 0.000377 -0.000319
8.97077 4.03606 1.17587 0.002786 -0.002805 -0.009705
7.04527 5.20718 2.21132 0.003101 -0.007406 -0.002864
8.48706 4.13180 6.11631 -0.002240 -0.000375 0.004485
10.39894 2.90212 5.07205 0.004766 -0.000805 0.003002
7.25284 9.05278 7.21548 -0.002598 0.008294 0.002071
3.12828 6.11101 7.14681 0.002173 -0.006958 -0.006441
1.11956 10.07455 9.28581 -0.002557 0.004721 -0.005325
13.43111 12.07257 9.93310 -0.011913 0.002715 -0.001875
3.58866 0.31146 11.56458 0.002709 0.008875 0.004256
4.75142 11.59193 11.05725 0.004368 0.001251 0.004068
13.24946 3.35927 11.22234 0.009340 0.000149 -0.007836
11.51863 3.41921 9.43973 -0.004251 -0.003679 0.000821
1.17281 4.95667 6.89380 -0.005396 -0.004489 -0.001794
2.91777 4.36825 8.54804 -0.006699 -0.004529 -0.007111
11.80763 7.24253 3.70634 -0.000550 -0.005351 0.003021
9.73353 8.37686 8.21369 -0.000353 -0.000841 0.000888
7.79121 10.59778 2.45811 -0.004584 0.008165 0.000446
6.36241 12.49140 1.73702 -0.003502 0.003890 -0.003608
7.84575 1.45715 5.00828 0.000145 0.003922 0.003152
9.28659 12.95937 5.73585 0.006998 0.001778 0.011506
4.00529 2.73279 3.03290 0.002019 -0.002118 0.005854
2.82035 3.45537 0.95488 0.000655 0.000831 0.003130
5.85842 1.52551 12.04758 -0.007331 -0.003773 0.008845
7.06189 0.87241 0.61993 -0.009306 0.002161 0.003217
11.26498 6.58580 10.34842 -0.000372 -0.001610 -0.001282
3.73211 2.85214 12.19476 0.000979 0.000101 0.000275
-----------------------------------------------------------------------------------
total drift: -0.009597 -0.006709 0.020459
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4281985798 eV
energy without entropy= -1428.4755815968 energy(sigma->0) = -1428.44399292
d Force = 0.2211588E-04[-0.755E-05, 0.518E-04] d Energy = 0.1455643E-04 0.756E-05
d Force =-0.2343444E+00[-0.234E+00,-0.234E+00] d Ewald =-0.2343443E+00-0.935E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2093474E-03 (-0.4501381E-02)
number of electron 692.0000017 magnetization
augmentation part 29.5149481 magnetization
free energy = -0.142842840990E+04 energy without entropy= -0.142847576739E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.8109791E-04 (-0.1039117E-03)
number of electron 692.0000017 magnetization
augmentation part 29.5150650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8930
0.8930
free energy = -0.142842849100E+04 energy without entropy= -0.142847585928E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
eigenvalue-minimisations : 788
total energy-change (2. order) : 0.8271847E-05 (-0.2704373E-05)
number of electron 692.0000017 magnetization
augmentation part 29.5150650 magnetization
free energy = -0.142842848273E+04 energy without entropy= -0.142847584759E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
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E-fermi : -0.3387 XC(G=0): -7.3939 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3868.35455 -80.90099 -2927.61276 -182.28139 2253.92209 1120.64354
Hartree 5942.73191 9547.01412 6535.12710 -320.70638 1151.92514 208.04817
E(xc) -2772.83494 -2775.01258 -2772.28085 1.08520 5.77412 4.89080
Local -10712.68728-18202.05192-12300.57525 532.05398 -3334.66667 -1248.57493
n-local -1260.13004 -1258.88175 -1258.60580 -8.24471 -0.08215 -5.09825
augment 137.02325 139.31821 140.79070 -0.42231 2.29642 0.20290
Kinetic 11610.63541 11711.90544 11661.10481 -20.19483 -80.40189 -75.97300
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7987041 -13.7919229 -17.2345185 1.2895554 -1.2329421 4.1392281
in kB -12.3834350 -9.0852741 -11.3530453 0.8494801 -0.8121867 2.7266700
external PRESSURE = -10.9405848 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.471E+02 -.143E+02 -.764E+02 0.506E+02 0.154E+02 0.787E+02 -.355E+01 -.112E+01 -.226E+01 0.713E-03 -.142E-03 -.171E-02
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-----------------------------------------------------------------------------------------------
0.940E+01 0.595E+01 0.604E+02 0.125E-11 -.125E-11 -.590E-12 -.942E+01 -.599E+01 -.604E+02 0.113E-01 0.353E-01 0.567E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57853 5.94580 11.88320 -0.003072 -0.004570 -0.000972
0.27993 6.63706 12.47764 0.002983 0.004379 0.004402
0.37718 7.90772 11.89238 0.005833 -0.001159 0.008460
12.76948 8.02588 10.85979 0.003410 -0.000819 0.002741
1.30869 8.84578 12.32245 -0.000661 -0.004573 0.000601
2.12143 8.42865 13.37005 -0.006086 -0.008491 -0.002561
2.03826 7.14810 0.46541 -0.010988 -0.001964 -0.007097
1.12029 6.20148 0.02631 0.002476 0.002841 0.007182
2.89108 7.11532 1.68058 0.002294 0.004672 0.010993
3.02404 9.25487 0.73583 0.005151 0.000082 0.007765
3.65312 9.01170 3.10791 0.000736 0.008006 0.017189
4.59110 10.03182 3.25437 0.001153 -0.001485 -0.006153
4.67328 10.74393 4.45221 -0.005340 -0.009866 -0.001555
3.81257 10.41367 5.49722 0.002382 -0.001922 -0.000921
2.87717 9.38039 5.35785 0.007442 0.001948 -0.005760
2.79759 8.68015 4.16810 -0.003700 0.001439 0.004894
4.46352 12.20565 7.02455 0.003387 -0.004022 -0.004794
5.85235 12.30309 7.05123 -0.007025 -0.000756 0.003817
6.43924 0.02499 7.62759 -0.013343 0.007574 0.004724
5.63300 1.03304 8.15789 0.008449 0.009246 0.001544
4.24011 0.94284 8.08840 0.004675 -0.011551 -0.002472
3.66095 13.22715 7.51926 -0.002643 -0.007629 0.000527
7.17424 2.04978 9.86837 -0.000347 -0.005051 0.002595
7.29638 3.42051 10.43553 -0.006228 -0.006187 -0.004069
6.34883 4.23834 9.81205 -0.000917 0.003297 0.001706
5.67170 3.44423 8.76514 0.005783 -0.004408 0.003803
6.14385 5.56931 10.16176 0.001417 -0.006467 -0.002857
7.00876 6.04967 11.13653 0.008990 0.003721 0.011791
7.97942 5.24006 11.73266 0.004402 0.002278 0.004941
8.14599 3.89401 11.42849 0.002771 0.016208 0.008438
8.83329 6.09208 12.58727 -0.004497 0.000778 -0.002650
7.20375 7.44232 11.62180 0.000058 -0.002210 -0.005912
9.27351 8.54410 12.55772 0.002934 0.002219 -0.004633
10.27277 8.48564 0.06385 0.008418 0.005787 0.005687
11.27211 9.44873 0.08564 0.012807 -0.005867 0.010327
11.25654 10.49353 12.63626 -0.007097 -0.007260 0.005443
10.22744 10.59512 11.70077 0.000858 0.000181 -0.011232
9.23792 9.61844 11.65447 0.001513 0.004709 -0.005246
12.61788 11.92417 0.41778 -0.006190 -0.005223 -0.003455
0.48562 12.05118 0.79793 -0.000577 0.003340 0.001202
0.80013 12.44319 2.10529 0.003475 -0.002900 0.000633
13.23748 12.73941 2.99524 0.003721 0.002787 0.000836
11.90487 12.71926 2.56116 -0.002538 -0.000709 -0.001141
11.59032 12.29775 1.28607 -0.001300 0.003949 -0.000958
12.56861 12.25924 5.28454 0.000389 -0.002129 0.002505
12.62005 12.97274 6.56527 0.001047 0.001810 0.004529
0.21316 0.47825 6.50766 0.004130 0.003001 -0.007617
0.70406 0.52871 5.08579 0.000615 0.001471 0.003197
0.63525 1.16040 7.64562 0.000923 -0.006600 -0.001021
13.33020 0.96122 8.79093 -0.003845 0.003749 0.013143
12.15800 0.21077 8.75821 -0.001993 -0.000516 -0.001699
11.78923 12.83808 7.66583 0.000302 0.000368 0.000929
11.45641 0.32089 10.04854 0.003102 0.002257 -0.006540
0.05573 1.48595 10.20735 0.007379 -0.012396 -0.011024
11.92725 1.46396 12.21779 0.000977 0.001912 0.001387
10.57828 1.47073 12.61858 0.000013 -0.000509 -0.003169
10.21544 1.91056 0.41951 0.005147 0.001404 0.000222
11.18730 2.37879 1.30512 -0.002212 0.001777 0.002096
12.53209 2.34744 0.92983 -0.007541 -0.002017 -0.005363
12.90295 1.88081 13.14283 0.000063 0.000116 -0.004420
9.78844 3.36843 3.06058 0.000158 -0.002965 -0.005148
8.83769 4.00190 2.25305 -0.003693 0.000274 0.002735
7.76484 4.67859 2.83842 -0.004219 -0.001247 0.001475
7.63191 4.72498 4.22391 0.001080 -0.002104 -0.004777
8.58012 4.07808 5.02924 -0.005908 0.002371 -0.003284
9.64747 3.39841 4.45608 -0.002060 0.003759 -0.007115
5.39104 5.34310 5.38071 -0.007031 -0.001527 0.002315
5.11543 6.47985 6.33182 0.003629 -0.002299 -0.006938
6.22519 7.33333 6.32696 -0.003399 0.007997 0.004278
7.16782 6.85147 5.29646 -0.007426 -0.003972 -0.002034
6.37675 8.40454 7.20349 0.002245 -0.000923 -0.006248
5.31066 8.60367 8.06795 -0.006842 0.000379 0.004605
4.15611 7.81919 8.02431 -0.006519 0.001301 0.000722
4.02517 6.72560 7.16625 -0.001728 0.002568 0.002217
3.15874 8.43090 8.94666 -0.001161 0.004832 0.003165
5.11522 9.69492 9.05090 -0.003863 0.000920 -0.003263
3.05550 10.71518 10.02755 -0.002755 -0.000062 0.001732
1.69418 10.87371 9.74699 0.000772 0.004515 0.002286
1.02817 12.04388 10.09914 -0.003658 -0.001494 -0.002213
1.73372 13.11815 10.64826 0.001106 -0.009202 -0.004522
3.06003 12.91633 11.04362 0.002058 -0.002352 0.000489
3.71419 11.71783 10.75951 -0.006027 0.001628 0.004322
1.50383 3.63448 10.04272 -0.001905 -0.003504 -0.003049
0.10451 3.05999 10.21042 -0.007848 0.000874 0.014823
12.57409 3.57971 9.22585 0.010496 -0.001928 0.003211
12.96746 4.27493 8.13378 -0.002215 0.003458 -0.005658
0.90444 4.49208 7.84297 0.002403 -0.000127 -0.004861
1.86524 4.15709 8.73422 0.004386 0.000893 -0.015220
11.07358 5.82803 7.92243 -0.002352 -0.005698 -0.000920
10.86167 6.94969 7.00489 -0.001004 0.001725 0.004095
11.50291 6.66348 5.79081 0.002830 -0.005853 0.002846
12.29099 5.41930 5.97810 0.000070 0.002676 0.000581
11.37694 7.49037 4.67715 -0.003388 0.005758 -0.000552
10.62291 8.63865 4.89696 -0.004147 0.004528 0.003381
10.10361 8.96990 6.15069 -0.001373 0.006574 -0.006406
10.18082 8.13222 7.25010 -0.002639 0.002792 0.002875
9.33108 10.22050 6.03184 -0.000594 -0.001907 0.001662
10.09375 9.62887 3.92294 0.002385 -0.002099 0.002924
8.60934 11.65449 4.15210 0.001525 -0.006372 -0.002146
7.81276 11.53824 3.00899 0.004038 0.005971 0.011003
7.01819 12.60835 2.59801 -0.007663 -0.000258 -0.008080
7.02302 0.39375 3.34234 0.000227 -0.008556 -0.011246
7.86074 0.52071 4.45537 0.002655 0.002611 0.005069
8.65559 12.86492 4.85502 -0.000083 0.001316 -0.000129
5.57586 1.74542 1.94060 0.000601 -0.003272 0.004845
4.38751 2.47386 2.04474 0.009476 -0.000034 0.006239
3.73924 2.87214 0.87872 -0.001103 0.000594 0.004509
4.25734 2.53875 13.09466 -0.000257 -0.002866 0.004816
5.44380 1.81026 13.01493 0.002934 -0.006364 -0.004863
6.12338 1.42021 0.69749 -0.004209 0.002921 -0.003691
12.04450 6.83870 10.96400 -0.001913 -0.009848 0.004373
3.39772 8.43195 1.83473 -0.001268 -0.005897 -0.015365
6.19759 2.14255 8.84247 0.000526 -0.009929 -0.003099
8.40396 7.43026 12.37698 -0.000914 -0.000089 -0.005544
13.41237 12.94933 4.39474 0.003338 -0.001085 -0.006012
12.28573 1.04977 10.90084 -0.001698 0.005091 0.005955
6.70099 5.60050 4.87312 0.010630 -0.004079 -0.011078
3.76032 9.59441 9.49123 -0.001061 -0.004762 -0.003070
12.04175 4.99351 7.32755 0.007503 -0.005833 -0.002454
9.30578 10.53766 4.67058 -0.002127 0.003093 0.004949
3.77521 11.03661 6.71982 0.004486 0.013373 0.001606
12.14656 4.82708 12.13056 -0.004656 -0.001689 0.004279
12.53643 8.92608 10.06536 0.001187 0.003432 0.000180
3.08902 6.18591 2.44804 -0.010363 0.003867 0.007699
3.34359 10.42383 0.58923 -0.000134 0.004922 0.001193
12.29212 11.43096 12.63062 0.013558 0.008910 0.012094
7.73630 1.02915 10.22541 -0.002027 0.001066 0.005929
4.82580 3.82205 7.96555 0.003229 0.002494 0.005850
9.74850 5.72968 13.30906 -0.001523 0.003358 -0.004539
6.49422 8.41437 11.41102 0.006460 0.003468 -0.009647
10.93899 2.75564 2.61727 -0.001416 -0.000672 -0.006127
11.95302 11.23024 5.04005 -0.001107 0.001921 -0.003071
1.54227 1.25856 4.58894 0.003634 -0.006372 0.002993
10.33851 13.27492 10.28840 0.002628 0.003397 -0.001773
2.27194 3.72134 11.00714 0.010159 -0.000227 -0.000116
1.23722 1.00450 10.85124 -0.014056 0.011044 -0.004435
4.69278 4.39391 5.09145 0.002033 -0.003889 -0.003710
8.16374 7.41224 4.85995 -0.005724 0.000237 -0.001822
2.02310 8.02431 9.16454 0.005444 0.004072 -0.005751
5.92544 10.53742 9.38969 -0.002645 0.003558 -0.003574
6.19937 1.46710 3.14427 -0.007578 0.007690 -0.007915
10.52500 5.62515 9.00436 -0.002492 -0.002071 -0.003095
13.03787 4.85328 5.19940 -0.000897 0.001213 -0.003430
8.77954 10.83733 6.94031 -0.001367 -0.001296 -0.005580
10.23830 9.65610 2.71569 0.000217 -0.006000 0.001484
1.35538 9.85114 11.91019 0.003984 -0.001833 0.004684
1.01803 5.21881 0.48729 -0.002981 -0.000743 0.001275
5.23460 10.29724 2.41842 -0.001775 0.001664 -0.002696
5.38648 11.55972 4.55132 0.007603 0.005333 -0.001023
2.19435 9.16624 6.18004 -0.008065 0.000939 0.012074
2.05332 7.89282 4.04919 -0.001113 0.009098 0.000651
6.49210 11.49697 6.69981 0.002055 0.000245 -0.001612
7.52305 0.07949 7.71222 0.010259 -0.003266 0.005713
3.62105 1.72706 8.51762 -0.003016 -0.002188 0.010361
2.58373 13.08481 7.51752 -0.004391 0.000468 -0.001027
5.38832 6.18829 9.68088 0.006674 0.009723 -0.000774
8.91606 3.28352 11.89977 0.001579 -0.005948 0.002794
10.28419 7.68371 0.79406 -0.002260 0.012169 -0.000686
12.04268 9.40607 0.85386 0.000364 -0.001782 -0.001612
10.19229 11.43577 11.01070 0.008190 -0.004347 0.000937
8.44167 9.70419 10.91578 0.001621 0.001727 0.000581
1.28511 11.79389 0.10349 0.002816 -0.001617 -0.001666
1.84139 12.47581 2.42739 0.000303 -0.004858 0.001752
11.10531 13.01067 3.24189 0.004499 -0.002184 -0.004043
10.55193 12.23150 0.96504 0.001636 0.000367 -0.000320
1.50694 1.81181 7.61986 0.003330 0.001648 -0.000705
10.91906 12.17953 7.69205 0.002127 0.001683 0.000358
9.81114 1.09772 11.94259 -0.000620 -0.002796 -0.000338
9.16904 1.86411 0.71918 -0.004115 0.000428 -0.003960
13.29192 2.66292 1.64651 -0.000596 0.003411 0.003565
0.48991 1.84226 12.88728 0.003224 0.000470 0.000179
8.97073 4.03588 1.17564 0.002713 -0.002904 -0.008248
7.04517 5.20694 2.21108 0.003402 -0.007945 -0.003055
8.48692 4.13199 6.11628 -0.002145 -0.000587 0.003313
10.39895 2.90234 5.07213 0.002166 0.000912 0.000021
7.25262 9.05286 7.21534 -0.004856 0.005546 0.001000
3.12823 6.11084 7.14659 0.002183 -0.006264 -0.006223
1.11935 10.07462 9.28564 0.001059 0.008487 -0.002739
13.43081 12.07264 9.93295 -0.007879 0.001855 -0.001544
3.58877 0.31134 11.56490 -0.002526 0.002432 -0.000275
4.75135 11.59171 11.05757 0.000018 0.001355 0.003097
13.24968 3.35934 11.22231 0.010718 -0.000811 -0.010574
11.51872 3.41923 9.43981 -0.005463 -0.003872 0.001279
1.17265 4.95636 6.89334 -0.005910 -0.006698 0.002124
2.91770 4.36786 8.54741 -0.004480 -0.004662 -0.007002
11.80729 7.24241 3.70632 -0.000681 -0.004965 0.002192
9.73338 8.37681 8.21369 -0.001497 -0.000960 0.003094
7.79097 10.59802 2.45819 -0.003561 0.008155 0.001672
6.36220 12.49153 1.73691 -0.002341 0.002873 -0.002913
7.84567 1.45740 5.00837 -0.000267 -0.000475 -0.000210
9.28661 12.95962 5.73617 0.004208 0.001196 0.007198
4.00554 2.73303 3.03317 0.002970 -0.002439 0.002643
2.82036 3.45555 0.95512 0.002223 -0.000164 0.002386
5.85811 1.52524 12.04762 -0.006260 -0.004501 0.007080
7.06165 0.87238 0.61995 -0.005911 0.000240 0.002200
11.26482 6.58560 10.34844 0.000902 -0.001846 0.000255
3.73194 2.85200 12.19494 -0.001650 0.001466 -0.004427
-----------------------------------------------------------------------------------
total drift: -0.012373 -0.008321 0.020688
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4284827273 eV
energy without entropy= -1428.4758475928 energy(sigma->0) = -1428.44427102
d Force = 0.2885029E-03[ 0.189E-03, 0.388E-03] d Energy = 0.2841475E-03 0.436E-05
d Force = 0.1045251E+00[ 0.104E+00, 0.105E+00] d Ewald = 0.1045253E+00-0.168E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000284 1 .order -0.000289 -0.000388 -0.000189
(g-gl).g = 0.186E-02 g.g = 0.157E-02 gl.gl = 0.272E-02
g(Force) = 0.157E-02 g(Stress)= 0.000E+00 ortho = 0.880E-04
gamma = 0.68404
trial = 0.23821
opt step = 0.46337 (harmonic = 0.46337) maximal distance =0.00129532
next E = -1428.428576 (d E = -0.00038)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1147875E-04 (-0.3947475E-02)
number of electron 692.0000017 magnetization
augmentation part 29.5151698 magnetization
free energy = -0.142842850248E+04 energy without entropy= -0.142847579630E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.6249949E-04 (-0.8506860E-04)
number of electron 692.0000017 magnetization
augmentation part 29.5152328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9909
0.9909
free energy = -0.142842856498E+04 energy without entropy= -0.142847587754E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
eigenvalue-minimisations : 772
total energy-change (2. order) : 0.6225215E-05 (-0.2496685E-05)
number of electron 692.0000017 magnetization
augmentation part 29.5152328 magnetization
free energy = -0.142842855875E+04 energy without entropy= -0.142847585870E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1045 2 -55.1916 3 -55.2089 4 -57.1254 5 -55.0488
6 -55.2586 7 -55.2738 8 -55.1599 9 -57.1973 10 -57.2201
11 -55.3200 12 -54.3989 13 -54.2821 14 -55.8330 15 -54.3365
16 -54.4518 17 -55.6437 18 -54.2245 19 -54.3192 20 -55.3591
21 -54.3764 22 -54.2103 23 -57.3746 24 -55.4879 25 -55.4838
26 -57.4217 27 -55.3885 28 -55.4967 29 -55.4595 30 -55.3072
31 -57.3529 32 -57.4038 33 -55.2720 34 -54.0746 35 -54.0283
36 -55.3928 37 -53.8435 38 -54.1055 39 -55.5337 40 -54.1023
41 -54.2695 42 -55.2168 43 -54.2273 44 -54.0833 45 -57.2681
46 -55.2929 47 -55.3727 48 -57.2572 49 -55.2386 50 -55.4478
51 -55.2141 52 -55.1614 53 -56.9065 54 -57.4637 55 -55.3324
56 -54.1583 57 -54.2492 58 -55.6553 59 -54.1366 60 -54.2317
61 -55.9357 62 -54.3369 63 -54.5149 64 -55.3585 65 -54.6247
66 -54.4690 67 -57.1749 68 -55.3478 69 -55.3499 70 -57.2401
71 -55.1948 72 -55.2962 73 -55.3389 74 -55.2710 75 -57.2833
76 -57.1302 77 -55.2662 78 -54.1340 79 -54.1867 80 -55.7148
81 -54.0963 82 -54.1476 83 -56.4194 84 -54.9928 85 -54.9796
86 -56.0051 87 -55.1510 88 -54.5919 89 -57.8313 90 -55.5589
91 -55.5689 92 -57.6827 93 -55.3759 94 -55.4020 95 -55.3814
96 -55.3607 97 -57.3075 98 -57.2515 99 -55.3983 100 -54.4961
101 -54.3807 102 -55.8126 103 -54.2624 104 -54.4739 105 -55.4111
106 -53.7366 107 -53.8025 108 -53.6018 109 -53.9302 110 -53.9999
111 -70.2283 112 -70.5703 113 -70.8560 114 -70.8216 115 -70.6486
116 -70.5336 117 -70.5521 118 -70.6535 119 -71.1512 120 -70.7566
121 -77.2278 122 -75.7983 123 -75.7715 124 -75.9006 125 -75.9598
126 -76.8272 127 -76.0501 128 -76.1419 129 -76.0970 130 -76.1086
131 -77.2577 132 -76.0477 133 -75.8919 134 -75.4907 135 -75.7281
136 -77.1688 137 -75.8059 138 -75.9804 139 -75.9729 140 -75.8399
141 -77.0783 142 -76.6596 143 -76.4063 144 -76.0260 145 -75.9422
146 -37.9088 147 -38.0687 148 -37.5810 149 -37.5970 150 -37.7210
151 -37.7290 152 -37.4517 153 -37.4705 154 -37.7254 155 -37.6182
156 -38.3695 157 -38.1735 158 -37.2326 159 -37.3673 160 -36.9250
161 -37.2423 162 -37.2930 163 -37.3814 164 -37.5354 165 -37.3950
166 -38.2503 167 -38.0785 168 -37.1950 169 -37.6768 170 -37.3717
171 -37.3978 172 -37.5761 173 -37.6790 174 -37.9932 175 -37.8257
176 -38.1405 177 -38.2263 178 -37.2332 179 -37.6418 180 -37.3296
181 -37.1581 182 -37.8323 183 -38.0671 184 -38.1468 185 -37.7149
186 -38.2913 187 -38.3297 188 -37.6584 189 -37.6949 190 -37.5498
191 -37.7710 192 -36.8233 193 -36.9981 194 -37.2866 195 -37.5296
196 -39.8076 197 -36.7714
E-fermi : -0.3384 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9529 2.00000
2 -22.6543 2.00000
3 -22.6211 2.00000
4 -22.5782 2.00000
5 -22.5773 2.00000
6 -22.5292 2.00000
7 -22.5090 2.00000
8 -22.4931 2.00000
9 -22.4246 2.00000
10 -22.3978 2.00000
11 -22.3571 2.00000
12 -22.3536 2.00000
13 -22.3106 2.00000
14 -22.2500 2.00000
15 -22.1838 2.00000
16 -22.0527 2.00000
17 -22.0377 2.00000
18 -21.9363 2.00000
19 -21.8796 2.00000
20 -21.8514 2.00000
21 -21.8379 2.00000
22 -21.8152 2.00000
23 -21.7578 2.00000
24 -21.6985 2.00000
25 -21.4652 2.00000
26 -20.2436 2.00000
27 -19.9041 2.00000
28 -19.8441 2.00000
29 -19.8356 2.00000
30 -19.7332 2.00000
31 -19.6954 2.00000
32 -19.6862 2.00000
33 -19.6608 2.00000
34 -19.6182 2.00000
35 -19.3394 2.00000
36 -18.1260 2.00000
37 -18.0571 2.00000
38 -17.9303 2.00000
39 -17.8947 2.00000
40 -17.7036 2.00000
41 -17.2437 2.00000
42 -17.0883 2.00000
43 -17.0725 2.00000
44 -16.9300 2.00000
45 -16.8578 2.00000
46 -16.8011 2.00000
47 -16.7241 2.00000
48 -16.6450 2.00000
49 -16.5477 2.00000
50 -16.3518 2.00000
51 -15.9785 2.00000
52 -15.9076 2.00000
53 -15.8168 2.00000
54 -15.7078 2.00000
55 -15.5775 2.00000
56 -15.3195 2.00000
57 -15.2370 2.00000
58 -15.2080 2.00000
59 -15.0337 2.00000
60 -14.9612 2.00000
61 -14.9460 2.00000
62 -14.7376 2.00000
63 -14.7055 2.00000
64 -14.6764 2.00000
65 -14.3791 2.00000
66 -14.2888 2.00000
67 -14.2463 2.00000
68 -14.1825 2.00000
69 -14.1502 2.00000
70 -14.1310 2.00000
71 -14.0434 2.00000
72 -13.9834 2.00000
73 -13.9406 2.00000
74 -13.9294 2.00000
75 -13.8802 2.00000
76 -13.8194 2.00000
77 -13.6646 2.00000
78 -13.5915 2.00000
79 -13.4455 2.00000
80 -13.3345 2.00000
81 -12.9976 2.00000
82 -12.8736 2.00000
83 -12.8469 2.00000
84 -12.7402 2.00000
85 -12.6141 2.00000
86 -12.5237 2.00000
87 -12.5119 2.00000
88 -12.4567 2.00000
89 -12.4011 2.00000
90 -12.2402 2.00000
91 -12.1305 2.00000
92 -11.9610 2.00000
93 -11.9210 2.00000
94 -11.6961 2.00000
95 -11.6682 2.00000
96 -11.5729 2.00000
97 -11.4197 2.00000
98 -11.4047 2.00000
99 -11.2743 2.00000
100 -11.1628 2.00000
101 -11.1261 2.00000
102 -11.0248 2.00000
103 -10.9962 2.00000
104 -10.9535 2.00000
105 -10.9330 2.00000
106 -10.8527 2.00000
107 -10.7889 2.00000
108 -10.6448 2.00000
109 -10.6093 2.00000
110 -10.5246 2.00000
111 -10.5008 2.00000
112 -10.4807 2.00000
113 -10.3743 2.00000
114 -10.3324 2.00000
115 -10.2894 2.00000
116 -10.2292 2.00000
117 -10.2191 2.00000
118 -10.1573 2.00000
119 -10.1323 2.00000
120 -10.0562 2.00000
121 -10.0060 2.00000
122 -9.9601 2.00000
123 -9.8731 2.00000
124 -9.7517 2.00000
125 -9.6647 2.00000
126 -9.5270 2.00000
127 -9.4236 2.00000
128 -9.3709 2.00000
129 -9.2803 2.00000
130 -9.1695 2.00000
131 -9.1309 2.00000
132 -9.0685 2.00000
133 -9.0561 2.00000
134 -8.9965 2.00000
135 -8.9023 2.00000
136 -8.8116 2.00000
137 -8.7702 2.00000
138 -8.7537 2.00000
139 -8.7390 2.00000
140 -8.6608 2.00000
141 -8.6516 2.00000
142 -8.4228 2.00000
143 -8.3567 2.00000
144 -8.3065 2.00000
145 -8.2366 2.00000
146 -8.0974 2.00000
147 -8.0613 2.00000
148 -8.0323 2.00000
149 -7.9720 2.00000
150 -7.8635 2.00000
151 -7.8182 2.00000
152 -7.8011 2.00000
153 -7.7517 2.00000
154 -7.7385 2.00000
155 -7.6704 2.00000
156 -7.6242 2.00000
157 -7.5819 2.00000
158 -7.5252 2.00000
159 -7.4840 2.00000
160 -7.3798 2.00000
161 -7.3458 2.00000
162 -7.3004 2.00000
163 -7.2555 2.00000
164 -7.1698 2.00000
165 -7.1471 2.00000
166 -7.1115 2.00000
167 -7.0950 2.00000
168 -7.0771 2.00000
169 -7.0715 2.00000
170 -7.0598 2.00000
171 -7.0033 2.00000
172 -6.9822 2.00000
173 -6.9683 2.00000
174 -6.9583 2.00000
175 -6.9184 2.00000
176 -6.8873 2.00000
177 -6.8654 2.00000
178 -6.8447 2.00000
179 -6.8075 2.00000
180 -6.7755 2.00000
181 -6.7662 2.00000
182 -6.7480 2.00000
183 -6.6991 2.00000
184 -6.6920 2.00000
185 -6.6429 2.00000
186 -6.6354 2.00000
187 -6.6116 2.00000
188 -6.5900 2.00000
189 -6.5381 2.00000
190 -6.5243 2.00000
191 -6.4721 2.00000
192 -6.4334 2.00000
193 -6.4129 2.00000
194 -6.3895 2.00000
195 -6.3493 2.00000
196 -6.3342 2.00000
197 -6.3286 2.00000
198 -6.3125 2.00000
199 -6.2905 2.00000
200 -6.2452 2.00000
201 -6.2260 2.00000
202 -6.1821 2.00000
203 -6.1452 2.00000
204 -6.1329 2.00000
205 -6.1006 2.00000
206 -6.0739 2.00000
207 -6.0617 2.00000
208 -6.0556 2.00000
209 -6.0042 2.00000
210 -5.9795 2.00000
211 -5.9599 2.00000
212 -5.9489 2.00000
213 -5.9036 2.00000
214 -5.8953 2.00000
215 -5.8694 2.00000
216 -5.8615 2.00000
217 -5.8446 2.00000
218 -5.8185 2.00000
219 -5.8078 2.00000
220 -5.7776 2.00000
221 -5.7527 2.00000
222 -5.7243 2.00000
223 -5.7060 2.00000
224 -5.6617 2.00000
225 -5.6413 2.00000
226 -5.6326 2.00000
227 -5.5915 2.00000
228 -5.5713 2.00000
229 -5.5277 2.00000
230 -5.5007 2.00000
231 -5.4871 2.00000
232 -5.4702 2.00000
233 -5.4622 2.00000
234 -5.4131 2.00000
235 -5.4046 2.00000
236 -5.3512 2.00000
237 -5.3258 2.00000
238 -5.3071 2.00000
239 -5.2792 2.00000
240 -5.2561 2.00000
241 -5.2349 2.00000
242 -5.2080 2.00000
243 -5.1859 2.00000
244 -5.1550 2.00000
245 -5.1292 2.00000
246 -5.1247 2.00000
247 -5.0718 2.00000
248 -5.0543 2.00000
249 -5.0439 2.00000
250 -5.0303 2.00000
251 -5.0100 2.00000
252 -4.9604 2.00000
253 -4.9301 2.00000
254 -4.9169 2.00000
255 -4.8867 2.00000
256 -4.8651 2.00000
257 -4.8015 2.00000
258 -4.7893 2.00000
259 -4.7711 2.00000
260 -4.7364 2.00000
261 -4.7217 2.00000
262 -4.6816 2.00000
263 -4.6472 2.00000
264 -4.5980 2.00000
265 -4.5815 2.00000
266 -4.5159 2.00000
267 -4.4402 2.00000
268 -4.3480 2.00000
269 -4.2900 2.00000
270 -4.2711 2.00000
271 -4.2489 2.00000
272 -4.0994 2.00000
273 -4.0965 2.00000
274 -4.0623 2.00000
275 -4.0358 2.00000
276 -3.9471 2.00000
277 -3.9425 2.00000
278 -3.8177 2.00000
279 -3.7652 2.00000
280 -3.6602 2.00000
281 -3.5576 2.00000
282 -3.5157 2.00000
283 -3.4123 2.00000
284 -3.4020 2.00000
285 -3.3684 2.00000
286 -3.3526 2.00000
287 -3.2140 2.00000
288 -3.0942 2.00000
289 -3.0089 2.00000
290 -2.9390 2.00000
291 -2.8888 2.00000
292 -2.8612 2.00000
293 -2.8275 2.00000
294 -2.8215 2.00000
295 -2.8024 2.00000
296 -2.7647 2.00000
297 -2.7366 2.00000
298 -2.7066 2.00000
299 -2.6958 2.00000
300 -2.6350 2.00000
301 -2.5889 2.00000
302 -2.5780 2.00000
303 -2.5505 2.00000
304 -2.5155 2.00000
305 -2.4654 2.00000
306 -2.4446 2.00000
307 -2.4248 2.00000
308 -2.3409 2.00000
309 -2.3274 2.00000
310 -2.3258 2.00000
311 -2.3056 2.00000
312 -2.2747 2.00000
313 -2.2578 2.00000
314 -2.2379 2.00000
315 -2.1894 2.00000
316 -2.1704 2.00000
317 -2.1397 2.00000
318 -2.0254 2.00000
319 -1.9377 2.00000
320 -1.8889 2.00000
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322 -1.8183 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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-0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.004 0.002 -4.287 0.005 -0.004 8.393
0.004 0.006 8.418 -0.008 0.005 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011
0.011 0.015 0.005 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.450 -0.029 -0.317 -0.105 -0.003 -0.071
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3868.42620 -81.52923 -2927.01125 -181.93679 2253.87342 1120.41596
Hartree 5942.74391 9546.38818 6535.60925 -320.60902 1151.88480 208.09069
E(xc) -2772.83292 -2775.01069 -2772.27698 1.08660 5.77405 4.88994
Local -10712.67100-18200.74229-12301.67179 531.65287 -3334.55924 -1248.46183
n-local -1260.12844 -1258.88295 -1258.60894 -8.24901 -0.07844 -5.09711
augment 137.02658 139.31794 140.79346 -0.42349 2.29550 0.20433
Kinetic 11610.62312 11711.87934 11661.09023 -20.22760 -80.42859 -75.92479
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8474133 -13.7621524 -17.2584778 1.2935574 -1.2384934 4.1171962
in kB -12.4155217 -9.0656632 -11.3688282 0.8521164 -0.8158436 2.7121567
external PRESSURE = -10.9500043 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.939E+01 0.595E+01 0.604E+02 0.734E-12 -.133E-11 -.817E-13 -.942E+01 -.598E+01 -.604E+02 0.533E-02 0.263E-01 0.462E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57835 5.94563 11.88338 -0.001874 0.002189 -0.003559
0.27967 6.63686 12.47774 0.014062 0.005043 0.013679
0.37719 7.90749 11.89255 0.001191 -0.002630 0.005449
12.76932 8.02555 10.85986 0.010603 -0.005988 0.012363
1.30878 8.84553 12.32254 0.000491 -0.004776 0.002836
2.12153 8.42846 13.37029 -0.014933 -0.008102 -0.014148
2.03814 7.14796 0.46560 -0.009085 -0.002375 -0.004824
1.12019 6.20136 0.02662 -0.005741 -0.000313 0.000763
2.89094 7.11530 1.68079 0.001624 -0.001202 0.011698
3.02402 9.25467 0.73576 0.006874 -0.007778 0.013658
3.65301 9.01179 3.10820 -0.000625 0.002260 0.005425
4.59111 10.03183 3.25437 0.002152 -0.001677 -0.007155
4.67338 10.74394 4.45222 -0.004249 -0.011472 -0.007563
3.81261 10.41361 5.49697 0.002632 0.005995 0.012469
2.87711 9.38056 5.35807 0.003564 -0.002273 -0.008417
2.79740 8.68034 4.16840 -0.004576 -0.002705 -0.000947
4.46353 12.20589 7.02467 0.008069 -0.011245 -0.007486
5.85266 12.30324 7.05141 -0.024672 -0.003443 0.001624
6.43932 0.02513 7.62781 -0.007726 -0.000300 0.001233
5.63298 1.03284 8.15794 0.011107 0.025243 0.012540
4.24012 0.94287 8.08868 0.004688 -0.014447 -0.003832
3.66085 13.22732 7.51950 0.001237 -0.013487 -0.002117
7.17434 2.04990 9.86900 -0.009844 -0.009775 -0.008592
7.29631 3.42055 10.43578 0.002356 0.000260 0.006439
6.34903 4.23864 9.81230 -0.004531 -0.014022 -0.008614
5.67201 3.44422 8.76531 -0.003135 -0.000747 -0.002921
6.14395 5.56937 10.16164 0.010661 0.003809 0.009421
7.00891 6.04985 11.13663 0.000420 -0.002140 0.003042
7.97927 5.24003 11.73277 0.011700 0.019542 0.014439
8.14597 3.89414 11.42890 -0.005885 0.010607 -0.000901
8.83326 6.09259 12.58736 -0.000308 -0.016461 -0.001259
7.20390 7.44243 11.62161 -0.001174 0.005555 -0.005552
9.27363 8.54413 12.55761 0.009950 0.014488 -0.004799
10.27288 8.48594 0.06386 0.005559 0.000580 0.006969
11.27234 9.44886 0.08580 0.013061 -0.002465 0.008497
11.25698 10.49374 12.63635 -0.017071 -0.016898 0.003175
10.22790 10.59520 11.70065 0.002489 0.004016 -0.012590
9.23832 9.61858 11.65433 -0.005500 0.002517 -0.010336
12.61814 11.92417 0.41768 -0.000947 -0.003056 0.002281
0.48594 12.05120 0.79789 -0.002769 0.003703 0.003596
0.80047 12.44320 2.10536 0.001178 -0.003738 -0.002955
13.23774 12.73945 2.99531 0.006955 0.001009 -0.007951
11.90518 12.71933 2.56110 0.000240 -0.001088 -0.001957
11.59066 12.29787 1.28602 -0.003209 0.002556 -0.004108
12.56873 12.25926 5.28438 0.002912 0.002722 0.005543
12.62024 12.97286 6.56514 -0.004802 -0.001204 0.009095
0.21339 0.47829 6.50766 0.001964 0.000148 -0.010957
0.70424 0.52853 5.08587 0.014967 0.012941 -0.006011
0.63549 1.16037 7.64559 -0.004422 -0.008969 0.004653
13.33028 0.96117 8.79093 0.001337 0.004789 0.007821
12.15807 0.21090 8.75809 -0.007347 -0.001691 0.000776
11.78925 12.83823 7.66575 0.005518 0.001575 -0.005039
11.45635 0.32106 10.04846 0.008085 0.003062 -0.008736
0.05582 1.48572 10.20733 0.006439 -0.002757 -0.014395
11.92733 1.46396 12.21766 0.001724 0.003847 0.006825
10.57832 1.47066 12.61858 0.003368 -0.001184 -0.006882
10.21546 1.91045 0.41946 0.005046 0.002665 0.002871
11.18729 2.37878 1.30513 -0.003425 0.000396 -0.001134
12.53208 2.34743 0.92982 -0.004909 -0.000282 -0.001703
12.90302 1.88081 13.14283 0.001038 -0.000378 -0.006860
9.78836 3.36837 3.06046 0.000271 -0.002242 -0.004099
8.83769 4.00174 2.25288 -0.007588 0.002305 0.002461
7.76475 4.67840 2.83825 -0.005009 0.000828 0.001257
7.63168 4.72510 4.22373 0.004302 -0.008875 -0.004349
8.57994 4.07820 5.02917 -0.004456 0.002511 -0.006951
9.64740 3.39854 4.45594 -0.003384 0.004023 -0.000983
5.39091 5.34307 5.38049 -0.009330 -0.001399 0.003367
5.11530 6.47975 6.33151 -0.000995 0.003182 -0.000256
6.22498 7.33340 6.32672 -0.004048 0.001085 -0.000599
7.16759 6.85154 5.29628 -0.007389 -0.007095 -0.004391
6.37659 8.40438 7.20317 -0.001982 0.009911 0.006600
5.31041 8.60356 8.06793 -0.000554 -0.001449 -0.001480
4.15592 7.81903 8.02421 -0.004309 0.007131 0.004352
4.02504 6.72559 7.16609 -0.000182 -0.003259 -0.002687
3.15860 8.43086 8.94672 0.002613 -0.001497 -0.003381
5.11489 9.69486 9.05094 0.001945 -0.003971 -0.009629
3.05538 10.71487 10.02758 0.000140 0.007279 0.006051
1.69420 10.87374 9.74704 -0.010977 -0.000031 -0.002744
1.02798 12.04392 10.09906 -0.001997 -0.002127 -0.001426
1.73361 13.11819 10.64825 0.000609 -0.015861 -0.006295
3.05985 12.91617 11.04369 0.010330 0.000657 0.005115
3.71401 11.71754 10.75970 -0.003414 0.003619 0.004679
1.50397 3.63443 10.04231 -0.002842 -0.005029 0.003179
0.10468 3.06003 10.21026 -0.010102 -0.000894 0.017377
12.57411 3.57972 9.22581 0.011673 -0.001384 0.002091
12.96732 4.27495 8.13364 0.004020 -0.000374 -0.002393
0.90438 4.49181 7.84271 0.002120 0.002344 -0.008320
1.86527 4.15679 8.73390 0.002684 0.002453 -0.020789
11.07346 5.82796 7.92239 0.004071 -0.003224 -0.011534
10.86152 6.94966 7.00496 0.000608 -0.000022 0.000919
11.50271 6.66349 5.79085 0.003132 -0.004006 -0.000896
12.29083 5.41930 5.97813 0.006295 -0.001275 -0.009801
11.37662 7.49042 4.67707 -0.000013 -0.000910 0.004347
10.62274 8.63868 4.89695 -0.005720 0.007587 0.005305
10.10351 8.96996 6.15068 -0.003788 0.004362 0.000506
10.18063 8.13206 7.25018 -0.003281 0.012086 -0.005134
9.33085 10.22077 6.03195 0.015448 -0.022059 -0.016643
10.09367 9.62899 3.92307 0.001888 -0.002211 -0.000125
8.60923 11.65448 4.15214 0.005269 0.003993 0.004757
7.81272 11.53844 3.00919 -0.002374 0.002421 0.000541
7.01806 12.60841 2.59789 -0.007398 0.004533 -0.003223
7.02300 0.39391 3.34224 -0.000709 -0.011398 -0.012771
7.86064 0.52084 4.45530 0.007691 0.002958 0.012006
8.65558 12.86504 4.85518 -0.002849 0.000766 -0.002845
5.57601 1.74543 1.94062 -0.008787 0.003565 0.003307
4.38763 2.47404 2.04486 0.011498 -0.001994 0.004503
3.73924 2.87221 0.87877 -0.001280 0.001182 0.007767
4.25718 2.53870 13.09466 0.004808 -0.005794 0.010792
5.44368 1.81011 13.01494 -0.002712 -0.002802 -0.005414
6.12328 1.42019 0.69744 -0.003568 0.002341 -0.001146
12.04433 6.83844 10.96412 -0.002804 -0.008179 0.002592
3.39769 8.43169 1.83471 0.002259 0.002869 -0.001804
6.19773 2.14249 8.84271 -0.000518 -0.007353 -0.002135
8.40417 7.43054 12.37682 -0.004492 -0.004529 -0.005819
13.41262 12.94924 4.39460 0.004000 0.001959 0.003068
12.28589 1.04990 10.90073 -0.008763 0.000563 0.006682
6.70055 5.60032 4.87297 0.023435 0.007082 -0.013101
3.76021 9.59424 9.49121 -0.006232 -0.003257 0.000399
12.04178 4.99347 7.32747 0.003096 -0.003043 -0.003402
9.30576 10.53780 4.67050 -0.003532 0.002557 0.011739
3.77509 11.03663 6.71966 0.010588 0.022645 0.003578
12.14636 4.82708 12.13070 -0.008004 -0.012999 0.007061
12.53652 8.92570 10.06559 -0.002404 0.012341 -0.008771
3.08871 6.18585 2.44832 -0.010310 0.004944 0.007761
3.34371 10.42345 0.58920 0.001961 0.014263 -0.000692
12.29237 11.43080 12.63068 0.020179 0.015925 0.009767
7.73603 1.02910 10.22593 0.001953 -0.000141 0.009842
4.82605 3.82217 7.96558 0.011852 -0.001522 0.013492
9.74847 5.72983 13.30915 -0.007068 0.008668 -0.008406
6.49455 8.41465 11.41070 0.008199 -0.001061 -0.009304
10.93886 2.75562 2.61719 0.001624 -0.001684 -0.004976
11.95306 11.23040 5.03988 -0.003449 -0.001900 -0.003581
1.54281 1.25841 4.58907 -0.008348 -0.016571 0.009268
10.33849 13.27504 10.28836 0.002793 0.004469 -0.001866
2.27213 3.72139 11.00671 0.010334 -0.000627 -0.000467
1.23723 1.00439 10.85109 -0.012796 0.014371 -0.001516
4.69270 4.39389 5.09121 -0.002521 -0.008369 -0.003992
8.16353 7.41230 4.85976 -0.008726 -0.002733 -0.001522
2.02305 8.02413 9.16441 0.000174 0.004600 -0.002904
5.92513 10.53736 9.38952 -0.000809 0.006718 -0.001559
6.19938 1.46732 3.14421 -0.003677 0.004717 -0.005599
10.52499 5.62512 9.00412 -0.008874 -0.005610 0.010260
13.03761 4.85327 5.19909 -0.006955 0.006042 0.004729
8.77953 10.83728 6.94026 -0.012997 0.012457 0.010792
10.23825 9.65614 2.71580 0.000446 -0.005783 0.001291
1.35550 9.85089 11.91016 0.004050 -0.003311 0.005360
1.01771 5.21858 0.48755 -0.001594 0.002740 0.000760
5.23468 10.29714 2.41832 -0.003822 0.000561 -0.000447
5.38664 11.55964 4.55118 0.008055 0.006616 0.000368
2.19417 9.16654 6.18022 -0.006341 0.002113 0.011795
2.05305 7.89300 4.04938 0.000482 0.010692 0.001198
6.49220 11.49709 6.69979 0.003137 -0.000157 -0.001411
7.52314 0.07932 7.71255 0.010234 -0.000937 0.006227
3.62106 1.72683 8.51812 -0.003658 0.001601 0.011783
2.58365 13.08489 7.51764 -0.004656 0.000656 -0.000618
5.38884 6.18852 9.68076 0.001474 0.012058 -0.004469
8.91574 3.28364 11.90017 0.006705 -0.008961 0.006090
10.28412 7.68405 0.79420 -0.001903 0.013250 -0.001817
12.04287 9.40613 0.85415 -0.001604 -0.001746 -0.003255
10.19287 11.43588 11.01028 0.008363 -0.009656 0.005828
8.44195 9.70435 10.91534 0.008704 0.001233 0.006893
1.28544 11.79388 0.10345 0.002597 -0.001475 -0.001189
1.84179 12.47569 2.42738 -0.001176 -0.004536 0.001933
11.10571 13.01069 3.24175 0.001122 -0.000944 -0.001529
10.55226 12.23162 0.96492 0.002412 0.000592 0.000491
1.50716 1.81160 7.61991 0.006557 0.004242 -0.000741
10.91910 12.17974 7.69193 0.000928 0.000907 0.000403
9.81126 1.09761 11.94257 -0.001444 -0.002778 -0.000358
9.16901 1.86399 0.71908 -0.002886 0.000348 -0.004116
13.29196 2.66303 1.64660 -0.003490 0.001943 0.000572
0.49009 1.84233 12.88735 0.000287 0.000576 0.000738
8.97068 4.03571 1.17542 0.002692 -0.002905 -0.007031
7.04508 5.20671 2.21085 0.003680 -0.008327 -0.003244
8.48679 4.13218 6.11624 -0.002031 -0.000811 0.001917
10.39896 2.90254 5.07220 -0.000618 0.002743 -0.002993
7.25242 9.05293 7.21520 -0.007313 0.002638 0.000071
3.12818 6.11069 7.14639 0.002013 -0.005819 -0.005969
1.11915 10.07468 9.28548 0.004613 0.012173 -0.000239
13.43053 12.07271 9.93281 -0.004034 0.001054 -0.001190
3.58888 0.31123 11.56520 -0.007724 -0.004105 -0.004989
4.75128 11.59149 11.05787 -0.004461 0.001636 0.001934
13.24988 3.35940 11.22229 0.012236 -0.001948 -0.013884
11.51880 3.41925 9.43988 -0.006830 -0.004107 0.001838
1.17250 4.95606 6.89290 -0.006419 -0.008531 0.005824
2.91764 4.36748 8.54682 -0.002321 -0.004503 -0.006839
11.80696 7.24229 3.70629 -0.000715 -0.004524 0.001570
9.73324 8.37676 8.21368 -0.002557 -0.000908 0.005375
7.79073 10.59826 2.45827 -0.002539 0.008456 0.002987
6.36199 12.49166 1.73681 -0.001075 0.001977 -0.002094
7.84560 1.45763 5.00845 -0.000641 -0.004779 -0.003461
9.28663 12.95985 5.73648 0.001476 0.000637 0.002908
4.00578 2.73326 3.03343 0.003860 -0.002835 -0.000495
2.82037 3.45572 0.95534 0.003715 -0.001164 0.001700
5.85781 1.52499 12.04766 -0.005179 -0.005064 0.005441
7.06141 0.87235 0.61997 -0.002479 -0.001632 0.001181
11.26467 6.58542 10.34845 0.001797 -0.002136 0.001519
3.73177 2.85186 12.19511 -0.004160 0.002933 -0.009086
-----------------------------------------------------------------------------------
total drift: -0.016225 -0.011533 0.018715
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4285587521 eV
energy without entropy= -1428.4758587030 energy(sigma->0) = -1428.44432540
d Force = 0.8548149E-04[-0.739E-05, 0.178E-03] d Energy = 0.7602487E-04 0.946E-05
d Force = 0.9837047E-01[ 0.982E-01, 0.986E-01] d Ewald = 0.9837040E-01 0.708E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1756545E-03 (-0.5406358E-02)
number of electron 692.0000016 magnetization
augmentation part 29.5152565 magnetization
free energy = -0.142842874063E+04 energy without entropy= -0.142847595161E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.8882637E-04 (-0.1157772E-03)
number of electron 692.0000016 magnetization
augmentation part 29.5151177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9728
0.9728
free energy = -0.142842882946E+04 energy without entropy= -0.142847603323E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) : 0.7041555E-05 (-0.3207054E-05)
number of electron 692.0000016 magnetization
augmentation part 29.5151177 magnetization
free energy = -0.142842882242E+04 energy without entropy= -0.142847599683E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1040 2 -55.1915 3 -55.2087 4 -57.1249 5 -55.0485
6 -55.2580 7 -55.2731 8 -55.1594 9 -57.1974 10 -57.2196
11 -55.3209 12 -54.3995 13 -54.2827 14 -55.8334 15 -54.3375
16 -54.4525 17 -55.6440 18 -54.2242 19 -54.3191 20 -55.3588
21 -54.3763 22 -54.2102 23 -57.3748 24 -55.4878 25 -55.4837
26 -57.4218 27 -55.3883 28 -55.4965 29 -55.4592 30 -55.3070
31 -57.3529 32 -57.4040 33 -55.2724 34 -54.0751 35 -54.0292
36 -55.3932 37 -53.8444 38 -54.1062 39 -55.5334 40 -54.1018
41 -54.2692 42 -55.2163 43 -54.2268 44 -54.0827 45 -57.2678
46 -55.2934 47 -55.3729 48 -57.2582 49 -55.2390 50 -55.4482
51 -55.2149 52 -55.1617 53 -56.9063 54 -57.4638 55 -55.3324
56 -54.1580 57 -54.2490 58 -55.6551 59 -54.1366 60 -54.2316
61 -55.9356 62 -54.3367 63 -54.5145 64 -55.3583 65 -54.6246
66 -54.4689 67 -57.1747 68 -55.3479 69 -55.3502 70 -57.2395
71 -55.1950 72 -55.2964 73 -55.3389 74 -55.2712 75 -57.2837
76 -57.1303 77 -55.2675 78 -54.1351 79 -54.1880 80 -55.7158
81 -54.0976 82 -54.1487 83 -56.4191 84 -54.9926 85 -54.9793
86 -56.0051 87 -55.1503 88 -54.5917 89 -57.8310 90 -55.5591
91 -55.5690 92 -57.6833 93 -55.3761 94 -55.4023 95 -55.3819
96 -55.3614 97 -57.3069 98 -57.2518 99 -55.3987 100 -54.4964
101 -54.3811 102 -55.8125 103 -54.2628 104 -54.4744 105 -55.4102
106 -53.7359 107 -53.8022 108 -53.6013 109 -53.9295 110 -53.9991
111 -70.2293 112 -70.5712 113 -70.8558 114 -70.8212 115 -70.6478
116 -70.5330 117 -70.5512 118 -70.6549 119 -71.1519 120 -70.7579
121 -77.2278 122 -75.7970 123 -75.7706 124 -75.9009 125 -75.9585
126 -76.8272 127 -76.0503 128 -76.1422 129 -76.0969 130 -76.1089
131 -77.2581 132 -76.0473 133 -75.8937 134 -75.4902 135 -75.7276
136 -77.1699 137 -75.8061 138 -75.9792 139 -75.9729 140 -75.8396
141 -77.0779 142 -76.6589 143 -76.4069 144 -76.0241 145 -75.9428
146 -37.9080 147 -38.0678 148 -37.5822 149 -37.5947 150 -37.7187
151 -37.7307 152 -37.4499 153 -37.4682 154 -37.7232 155 -37.6184
156 -38.3689 157 -38.1720 158 -37.2339 159 -37.3701 160 -36.9268
161 -37.2430 162 -37.2914 163 -37.3813 164 -37.5363 165 -37.3954
166 -38.2492 167 -38.0787 168 -37.1949 169 -37.6754 170 -37.3698
171 -37.3975 172 -37.5744 173 -37.6794 174 -37.9916 175 -37.8239
176 -38.1407 177 -38.2259 178 -37.2342 179 -37.6420 180 -37.3300
181 -37.1573 182 -37.8353 183 -38.0643 184 -38.1477 185 -37.7165
186 -38.2908 187 -38.3297 188 -37.6584 189 -37.6961 190 -37.5505
191 -37.7689 192 -36.8222 193 -36.9980 194 -37.2884 195 -37.5294
196 -39.8086 197 -36.7692
E-fermi : -0.3380 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9525 2.00000
2 -22.6563 2.00000
3 -22.6209 2.00000
4 -22.5794 2.00000
5 -22.5781 2.00000
6 -22.5304 2.00000
7 -22.5090 2.00000
8 -22.4924 2.00000
9 -22.4253 2.00000
10 -22.3979 2.00000
11 -22.3565 2.00000
12 -22.3530 2.00000
13 -22.3113 2.00000
14 -22.2507 2.00000
15 -22.1821 2.00000
16 -22.0536 2.00000
17 -22.0389 2.00000
18 -21.9344 2.00000
19 -21.8826 2.00000
20 -21.8507 2.00000
21 -21.8378 2.00000
22 -21.8148 2.00000
23 -21.7572 2.00000
24 -21.6956 2.00000
25 -21.4636 2.00000
26 -20.2444 2.00000
27 -19.9040 2.00000
28 -19.8444 2.00000
29 -19.8362 2.00000
30 -19.7329 2.00000
31 -19.6951 2.00000
32 -19.6861 2.00000
33 -19.6607 2.00000
34 -19.6190 2.00000
35 -19.3391 2.00000
36 -18.1260 2.00000
37 -18.0572 2.00000
38 -17.9305 2.00000
39 -17.8946 2.00000
40 -17.7041 2.00000
41 -17.2437 2.00000
42 -17.0885 2.00000
43 -17.0727 2.00000
44 -16.9297 2.00000
45 -16.8581 2.00000
46 -16.8015 2.00000
47 -16.7247 2.00000
48 -16.6449 2.00000
49 -16.5475 2.00000
50 -16.3513 2.00000
51 -15.9790 2.00000
52 -15.9080 2.00000
53 -15.8173 2.00000
54 -15.7080 2.00000
55 -15.5770 2.00000
56 -15.3196 2.00000
57 -15.2365 2.00000
58 -15.2077 2.00000
59 -15.0331 2.00000
60 -14.9613 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3868.65844 -82.62117 -2925.85408 -181.73872 2253.84955 1120.75072
Hartree 5942.78635 9545.57393 6536.23727 -320.49703 1151.90989 208.27458
E(xc) -2772.83054 -2775.00891 -2772.27055 1.08741 5.77397 4.89062
Local -10712.55592-18198.84103-12303.39863 531.34412 -3334.56010 -1248.96224
n-local -1260.12785 -1258.86961 -1258.60981 -8.25158 -0.07462 -5.10090
augment 137.02775 139.31663 140.79262 -0.42360 2.29449 0.20422
Kinetic 11610.66237 11711.87554 11660.99248 -20.23784 -80.45344 -75.93791
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8787445 -13.7570826 -17.2931546 1.2827550 -1.2602555 4.1190923
in kB -12.4361607 -9.0623235 -11.3916712 0.8450004 -0.8301791 2.7134058
external PRESSURE = -10.9633851 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.232E+02 0.313E+02 -.254E+02 0.274E+02 -.346E+02 0.280E+02 -.423E+01 0.331E+01 -.257E+01 0.286E-03 -.128E-03 -.729E-03
-.203E+01 0.376E+02 -.613E+02 0.210E+01 -.421E+02 0.653E+02 -.706E-01 0.445E+01 -.403E+01 -.118E-03 -.343E-03 -.117E-03
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0.316E+02 -.239E+02 0.340E+02 -.318E+02 0.286E+02 -.377E+02 0.238E+00 -.465E+01 0.376E+01 -.105E-02 0.178E-03 0.143E-03
0.402E+02 -.267E+02 0.358E+02 -.446E+02 0.273E+02 -.397E+02 0.434E+01 -.570E+00 0.396E+01 -.580E-03 -.126E-03 0.509E-03
-.563E+02 0.210E+01 0.152E+02 0.606E+02 -.347E+01 -.189E+02 -.435E+01 0.137E+01 0.369E+01 0.121E-03 -.298E-03 -.683E-03
-.708E+02 -.879E+01 -.120E+02 0.764E+02 0.898E+01 0.136E+02 -.560E+01 -.188E+00 -.169E+01 0.301E-03 0.672E-04 0.489E-03
0.457E+02 -.279E+02 -.237E+02 -.501E+02 0.294E+02 0.272E+02 0.433E+01 -.155E+01 -.356E+01 -.621E-03 -.211E-03 0.880E-04
0.754E+02 -.174E+01 0.893E+01 -.810E+02 0.138E+01 -.106E+02 0.559E+01 0.363E+00 0.169E+01 -.563E-03 -.360E-03 0.467E-03
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0.485E+02 0.321E+02 -.576E+01 -.532E+02 -.357E+02 0.596E+01 0.472E+01 0.357E+01 -.200E+00 0.344E-03 -.237E-03 0.281E-03
0.656E+02 0.180E+02 0.124E+02 -.698E+02 -.202E+02 -.162E+02 0.417E+01 0.217E+01 0.376E+01 -.710E-04 0.108E-03 0.550E-04
0.653E+02 0.133E+02 -.865E+01 -.708E+02 -.136E+02 0.102E+02 0.556E+01 0.277E+00 -.158E+01 0.214E-03 0.149E-04 0.182E-03
-.619E+02 -.320E+02 -.495E+02 0.660E+02 0.336E+02 0.533E+02 -.403E+01 -.165E+01 -.383E+01 -.163E-03 -.913E-04 0.108E-03
-.708E+02 -.857E+01 -.313E+02 0.766E+02 0.833E+01 0.300E+02 -.576E+01 0.241E+00 0.134E+01 -.551E-04 -.139E-03 -.345E-03
0.113E+02 -.662E+01 0.422E+02 -.105E+02 0.690E+01 -.481E+02 -.774E+00 -.288E+00 0.589E+01 0.316E-03 0.362E-03 0.248E-03
0.481E+02 -.339E+02 0.471E+02 -.520E+02 0.367E+02 -.504E+02 0.385E+01 -.279E+01 0.333E+01 0.956E-07 0.821E-03 0.327E-03
-.161E+01 0.142E+02 -.598E+02 0.112E+01 -.139E+02 0.655E+02 0.484E+00 -.264E+00 -.568E+01 0.463E-03 -.164E-03 -.132E-03
-.372E+02 0.288E+02 -.384E+02 0.412E+02 -.314E+02 0.417E+02 -.399E+01 0.262E+01 -.321E+01 -.483E-06 -.623E-04 -.506E-04
-.408E+02 -.251E+02 -.981E+01 0.455E+02 0.287E+02 0.992E+01 -.474E+01 -.358E+01 -.113E+00 -.164E-03 -.375E-03 0.234E-03
0.555E+02 0.315E+02 0.187E+02 -.604E+02 -.349E+02 -.188E+02 0.487E+01 0.337E+01 0.112E+00 0.254E-04 0.325E-03 0.252E-03
0.413E+02 0.308E+02 0.394E+02 -.446E+02 -.353E+02 -.418E+02 0.323E+01 0.443E+01 0.245E+01 0.597E-03 0.785E-04 0.107E-03
0.480E+02 0.295E+02 0.122E+02 -.539E+02 -.295E+02 -.130E+02 0.588E+01 0.403E-02 0.865E+00 0.621E-03 -.686E-04 -.347E-04
-.456E+02 -.326E+02 -.476E+02 0.484E+02 0.369E+02 0.504E+02 -.282E+01 -.424E+01 -.282E+01 -.262E-03 -.414E-03 -.818E-03
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0.554E+01 -.261E+02 -.576E+02 -.721E+01 0.278E+02 0.627E+02 0.168E+01 -.165E+01 -.519E+01 -.193E-03 -.140E-03 0.116E-03
0.733E+02 0.113E+02 -.748E+00 -.790E+02 -.120E+02 0.194E+01 0.573E+01 0.767E+00 -.119E+01 0.228E-03 0.562E-04 -.364E-03
-.333E+02 -.265E+02 0.658E+02 0.348E+02 0.289E+02 -.710E+02 -.150E+01 -.241E+01 0.519E+01 -.111E-03 0.681E-03 -.289E-04
-.412E+02 -.178E+02 0.147E+02 0.469E+02 0.188E+02 -.158E+02 -.576E+01 -.108E+01 0.103E+01 0.585E-03 0.610E-03 0.653E-03
-.405E+02 0.212E+02 0.632E+02 0.428E+02 -.226E+02 -.684E+02 -.231E+01 0.135E+01 0.526E+01 0.401E-03 0.371E-03 0.375E-03
0.241E+02 -.179E+02 -.569E+02 -.265E+02 0.193E+02 0.622E+02 0.239E+01 -.138E+01 -.523E+01 0.278E-03 0.846E-04 -.687E-04
0.226E+02 0.496E+02 0.548E+02 -.227E+02 -.546E+02 -.578E+02 0.567E-01 0.504E+01 0.299E+01 0.134E-03 -.183E-03 0.647E-04
0.378E+02 0.219E+02 0.611E+02 -.414E+02 -.225E+02 -.657E+02 0.353E+01 0.639E+00 0.463E+01 0.236E-03 -.750E-03 0.194E-03
0.167E-01 -.452E+02 -.375E+02 -.131E+00 0.503E+02 0.404E+02 0.113E+00 -.507E+01 -.295E+01 0.649E-04 -.163E-03 0.238E-04
-.279E+02 -.336E+02 -.467E+02 0.313E+02 0.341E+02 0.514E+02 -.334E+01 -.497E+00 -.477E+01 0.113E-03 -.457E-03 -.470E-03
0.378E+02 -.156E+02 -.441E+02 -.399E+02 0.171E+02 0.494E+02 0.206E+01 -.142E+01 -.534E+01 -.694E-03 -.234E-03 0.120E-03
0.437E+02 -.287E+02 -.176E+02 -.485E+02 0.318E+02 0.180E+02 0.483E+01 -.310E+01 -.429E+00 -.296E-03 0.441E-05 -.280E-03
-.142E+02 0.264E+02 0.246E+02 0.164E+02 -.279E+02 -.297E+02 -.220E+01 0.156E+01 0.507E+01 0.321E-03 0.142E-03 -.346E-03
-.401E+02 0.361E+02 0.207E+02 0.450E+02 -.390E+02 -.211E+02 -.495E+01 0.291E+01 0.472E+00 0.352E-03 -.237E-03 0.257E-04
0.564E+02 0.245E+01 0.322E+02 -.619E+02 -.429E+01 -.365E+02 0.555E+01 0.184E+01 0.436E+01 -.375E-04 0.540E-03 -.525E-03
0.925E+01 -.173E+02 0.175E+02 -.122E+02 0.191E+02 -.224E+02 0.294E+01 -.177E+01 0.486E+01 0.172E-03 -.136E-04 -.261E-03
-----------------------------------------------------------------------------------------------
0.941E+01 0.592E+01 0.604E+02 -.568E-13 0.147E-11 -.711E-12 -.947E+01 -.592E+01 -.604E+02 0.361E-01 -.105E-01 0.115E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57814 5.94548 11.88351 -0.001778 -0.006663 0.002363
0.27958 6.63671 12.47803 0.009333 0.001140 0.011338
0.37721 7.90722 11.89280 -0.003145 -0.002999 0.001422
12.76930 8.02513 10.86011 0.007972 0.005556 0.002877
1.30888 8.84520 12.32267 -0.002494 0.000373 -0.002343
2.12143 8.42814 13.37035 -0.009153 -0.005606 -0.008863
2.03789 7.14777 0.46574 -0.001977 -0.001703 0.003922
1.12002 6.20124 0.02695 -0.009367 -0.006242 -0.000357
2.89082 7.11527 1.68118 -0.005329 -0.003457 0.001124
3.02410 9.25434 0.73588 0.006042 0.001194 0.007208
3.65289 9.01192 3.10859 -0.001902 -0.005489 -0.011548
4.59116 10.03181 3.25427 -0.000307 -0.003600 -0.004096
4.67342 10.74380 4.45212 0.004627 -0.000994 -0.006109
3.81270 10.41363 5.49688 0.002757 0.009380 0.017991
2.87711 9.38072 5.35818 -0.005485 -0.002933 0.004427
2.79713 8.68050 4.16870 0.000348 -0.002303 -0.008749
4.46365 12.20598 7.02469 0.000961 -0.008716 -0.006101
5.85265 12.30335 7.05161 -0.018346 -0.006322 -0.001628
6.43930 0.02527 7.62805 0.003030 -0.004074 0.000366
5.63311 1.03298 8.15817 0.006793 0.018964 0.010823
4.24020 0.94271 8.08892 -0.000052 -0.006579 0.001659
3.66075 13.22730 7.51972 0.006051 -0.013258 -0.003442
7.17432 2.04989 9.86954 -0.012186 -0.011152 -0.012261
7.29627 3.42060 10.43614 0.003888 0.004073 0.008841
6.34918 4.23875 9.81244 -0.003614 -0.019213 -0.009345
5.67229 3.44421 8.76545 0.000184 -0.001864 0.000902
6.14420 5.56949 10.16164 0.011368 0.007666 0.011098
7.00907 6.05000 11.13678 -0.005249 -0.002833 -0.001945
7.97927 5.24026 11.73309 0.010857 0.019589 0.014219
8.14586 3.89442 11.42931 -0.004275 0.001470 -0.001986
8.83322 6.09291 12.58744 -0.001822 -0.016281 -0.003535
7.20405 7.44262 11.62134 0.003732 0.005093 -0.002702
9.27390 8.54436 12.55742 0.011754 0.015879 -0.002852
10.27308 8.48625 0.06397 0.001494 0.001572 0.000838
11.27276 9.44895 0.08608 0.002805 -0.001248 0.000120
11.25721 10.49372 12.63649 -0.012067 -0.011253 -0.001152
10.22841 10.59534 11.70035 0.003242 -0.002713 -0.005475
9.23866 9.61876 11.65403 -0.002324 0.002599 -0.009026
12.61839 11.92414 0.41760 0.005792 0.001853 0.009835
0.48624 12.05127 0.79789 -0.000822 0.001653 0.002044
0.80084 12.44315 2.10539 0.001495 -0.004193 -0.006486
13.23811 12.73950 2.99529 0.004522 -0.000404 -0.010194
11.90551 12.71939 2.56100 0.004847 -0.001344 -0.003822
11.59097 12.29803 1.28592 -0.002148 0.001234 -0.003341
12.56891 12.25932 5.28430 0.002112 0.002190 0.004224
12.62038 12.97296 6.56514 -0.000636 -0.001460 0.001864
0.21365 0.47834 6.50751 -0.002458 -0.001698 -0.003550
0.70465 0.52853 5.08586 0.002318 0.000332 0.000021
0.63568 1.16022 7.64561 -0.002528 -0.006044 0.005692
13.33038 0.96117 8.79104 0.000853 0.001351 -0.004193
12.15805 0.21102 8.75798 -0.003646 0.001550 0.002124
11.78934 12.83841 7.66560 0.002866 0.000411 -0.003255
11.45639 0.32128 10.04825 0.003689 0.002099 -0.001523
0.05601 1.48543 10.20712 0.000315 0.011411 -0.004906
11.92745 1.46401 12.21762 0.000192 0.002429 0.004620
10.57841 1.47057 12.61850 0.003922 0.000634 -0.002606
10.21555 1.91038 0.41945 -0.000996 0.000681 -0.001182
11.18724 2.37878 1.30513 -0.001338 -0.000657 -0.004229
12.53201 2.34740 0.92978 0.001548 0.001146 0.000020
12.90310 1.88080 13.14274 0.002434 0.002072 -0.001599
9.78828 3.36828 3.06027 -0.001508 0.000036 -0.000732
8.83758 4.00162 2.25273 -0.007299 0.002089 -0.003345
7.76459 4.67823 2.83808 -0.002587 -0.000424 -0.001624
7.63149 4.72511 4.22349 0.004901 -0.009894 -0.002903
8.57970 4.07835 5.02900 0.000881 -0.000045 -0.003499
9.64728 3.39872 4.45578 -0.001568 0.001746 0.002991
5.39065 5.34301 5.38030 -0.005233 -0.004341 -0.001064
5.11515 6.47968 6.33119 -0.006756 0.005936 0.004799
6.22471 7.33349 6.32647 -0.002550 -0.003391 -0.003728
7.16725 6.85151 5.29603 -0.002820 -0.006613 -0.006742
6.37640 8.40436 7.20293 -0.007365 0.012547 0.012502
5.31014 8.60342 8.06788 0.004941 -0.000656 -0.005654
4.15565 7.81896 8.02416 -0.000619 0.004189 0.000976
4.02490 6.72553 7.16588 0.000109 -0.003922 -0.002865
3.15849 8.43079 8.94674 0.002424 -0.005792 -0.007055
5.11456 9.69474 9.05085 0.008603 -0.001281 -0.009290
3.05526 10.71464 10.02770 -0.004100 0.008571 0.004967
1.69408 10.87376 9.74705 -0.010671 -0.001377 -0.003551
1.02775 12.04392 10.09896 -0.003242 -0.003535 -0.001566
1.73350 13.11802 10.64815 0.002466 -0.008228 -0.002177
3.05979 12.91601 11.04383 0.005249 0.002070 0.004716
3.71377 11.71729 10.75997 0.003553 0.003224 0.005707
1.50408 3.63431 10.04192 0.002171 -0.002598 0.006668
0.10471 3.06006 10.21034 -0.001773 -0.004194 0.002973
12.57430 3.57972 9.22580 0.001782 -0.000180 0.001248
12.96723 4.27497 8.13347 0.011228 -0.005039 0.002165
0.90434 4.49156 7.84234 -0.002296 0.002255 -0.008568
1.86533 4.15651 8.73327 -0.001805 -0.001033 -0.013309
11.07340 5.82784 7.92218 0.000621 -0.004685 -0.002449
10.86138 6.94963 7.00505 0.000918 0.002039 -0.004258
11.50254 6.66344 5.79087 0.001309 0.001414 -0.003894
12.29076 5.41929 5.97803 0.001709 0.001967 -0.008200
11.37629 7.49046 4.67704 0.001496 -0.004236 0.007954
10.62248 8.63881 4.89701 -0.001008 0.002102 0.003959
10.10337 8.97008 6.15068 -0.003738 -0.000252 0.005945
10.18039 8.13205 7.25020 -0.001813 0.012281 -0.006219
9.33083 10.22076 6.03184 0.004679 -0.008961 -0.000929
10.09362 9.62907 3.92320 0.000446 -0.001248 -0.004341
8.60919 11.65453 4.15224 0.003555 0.011911 0.006305
7.81265 11.53868 3.00940 -0.006472 0.001025 -0.005956
7.01783 12.60855 2.59771 -0.002692 0.002205 0.001948
7.02297 0.39393 3.34197 0.001097 -0.000537 -0.000985
7.86065 0.52102 4.45539 0.003041 -0.002989 0.002335
8.65554 12.86519 4.85530 0.000406 0.002875 0.002590
5.57605 1.74548 1.94069 -0.010061 0.005836 -0.003979
4.38791 2.47420 2.04504 0.002117 0.001748 0.001323
3.73922 2.87229 0.87894 0.004090 -0.001402 0.009676
4.25708 2.53856 13.09481 -0.000058 -0.002636 0.006474
5.44352 1.80991 13.01488 -0.006505 -0.000673 0.001820
6.12312 1.42021 0.69737 -0.003442 0.001780 0.001772
12.04410 6.83805 10.96428 0.002723 0.000064 0.002286
3.39769 8.43146 1.83467 0.006252 0.011042 0.016791
6.19788 2.14233 8.84294 0.001065 0.003644 0.003368
8.40433 7.43078 12.37657 -0.002483 -0.001328 -0.003285
13.41294 12.94917 4.39450 0.003020 0.002791 0.008870
12.28595 1.05004 10.90071 -0.009580 -0.004308 -0.000596
6.70041 5.60023 4.87263 0.016056 0.012721 -0.007518
3.76002 9.59402 9.49119 -0.006294 0.002113 0.004057
12.04185 4.99338 7.32734 -0.003405 0.000885 -0.002895
9.30568 10.53797 4.67057 -0.000909 -0.002109 0.010967
3.77512 11.03695 6.71954 0.010280 0.017097 -0.000342
12.14604 4.82689 12.13095 -0.005142 -0.008518 0.006287
12.53658 8.92547 10.06570 -0.000765 0.002518 -0.001012
3.08825 6.18586 2.44871 -0.008449 0.002505 0.012027
3.34386 10.42325 0.58915 -0.000168 0.005688 0.000904
12.29292 11.43085 12.63087 0.013049 0.008909 0.001620
7.73578 1.02904 10.22661 0.003397 -0.000631 0.011006
4.82649 3.82228 7.96580 0.006769 -0.000511 0.007511
9.74835 5.73012 13.30914 -0.000912 0.007613 -0.002893
6.49499 8.41493 11.41024 0.004508 0.001648 -0.010649
10.93874 2.75557 2.61704 0.002796 -0.001397 -0.001156
11.95305 11.23055 5.03966 -0.002167 -0.000002 -0.002088
1.54327 1.25804 4.58933 0.003868 -0.005093 0.001134
10.33851 13.27523 10.28828 0.004998 0.005552 -0.003842
2.27247 3.72145 11.00626 0.005487 -0.001417 -0.005690
1.23706 1.00448 10.85092 -0.003193 0.004568 0.000333
4.69258 4.39375 5.09089 -0.003359 -0.007139 -0.002204
8.16319 7.41232 4.85953 -0.008703 -0.002450 -0.001277
2.02300 8.02400 9.16423 -0.005607 0.003854 -0.000492
5.92480 10.53739 9.38933 -0.003629 0.004154 -0.002547
6.19934 1.46761 3.14408 0.005549 -0.004211 0.000446
10.52485 5.62502 9.00400 -0.005999 -0.006021 0.005370
13.03725 4.85335 5.19883 -0.001668 0.002294 0.000580
8.77935 10.83739 6.94036 -0.005665 0.004011 -0.000623
10.23821 9.65610 2.71593 0.000397 -0.005027 0.001041
1.35567 9.85057 11.91020 0.003973 -0.005158 0.006022
1.01736 5.21838 0.48784 -0.000846 0.005023 0.000457
5.23471 10.29704 2.41821 -0.004015 -0.000003 -0.000949
5.38691 11.55964 4.55104 0.002531 0.000669 0.000257
2.19389 9.16687 6.18057 0.000392 0.004242 0.004548
2.05277 7.89335 4.04959 -0.001700 0.008175 0.001077
6.49234 11.49722 6.69975 -0.000071 0.003452 0.000885
7.52338 0.07913 7.71299 0.002272 -0.000369 0.005347
3.62103 1.72660 8.51880 -0.000235 -0.002075 0.009042
2.58351 13.08498 7.51776 -0.002799 0.000243 -0.000300
5.38940 6.18893 9.68058 0.001430 0.010815 -0.004405
8.91550 3.28364 11.90068 0.005153 -0.006271 0.005251
10.28401 7.68459 0.79433 -0.001898 0.008894 0.001419
12.04304 9.40616 0.85442 0.002271 -0.001317 0.000297
10.19359 11.43586 11.00993 0.008751 -0.007352 0.004677
8.44236 9.70453 10.91498 0.008912 0.001011 0.006826
1.28583 11.79384 0.10339 -0.000584 -0.000460 0.001537
1.84220 12.47550 2.42740 -0.002333 -0.004388 0.001703
11.10614 13.01070 3.24158 -0.002226 0.000436 0.001415
10.55263 12.23176 0.96481 0.000593 0.000753 0.000315
1.50748 1.81145 7.61995 0.004305 0.002377 -0.000122
10.91915 12.17997 7.69181 0.000992 0.000721 -0.000174
9.81137 1.09745 11.94254 -0.001615 -0.002759 -0.000822
9.16894 1.86387 0.71891 0.000895 0.000423 -0.004530
13.29195 2.66316 1.64671 -0.007446 -0.000029 -0.003498
0.49028 1.84240 12.88742 -0.002101 0.000536 0.000664
8.97067 4.03550 1.17510 0.001298 -0.002650 -0.001200
7.04503 5.20636 2.21057 0.001515 -0.006730 -0.004288
8.48663 4.13236 6.11623 -0.001940 -0.000733 -0.003225
10.39896 2.90279 5.07223 -0.004065 0.004985 -0.005959
7.25211 9.05305 7.21506 -0.006762 0.002400 -0.000447
3.12816 6.11044 7.14609 0.001709 -0.005221 -0.005478
1.11900 10.07492 9.28530 0.003943 0.009970 -0.000745
13.43018 12.07279 9.93264 0.000927 0.000480 -0.000641
3.58889 0.31106 11.56545 -0.009329 -0.005770 -0.006308
4.75115 11.59129 11.05822 -0.008241 0.001452 0.000970
13.25026 3.35945 11.22208 0.008845 -0.000772 -0.004972
11.51880 3.41921 9.43998 -0.000768 -0.002896 0.000648
1.17225 4.95564 6.89253 -0.004973 -0.006726 0.002366
2.91754 4.36702 8.54610 0.003105 -0.003550 -0.007885
11.80661 7.24211 3.70628 -0.001351 -0.003317 0.001867
9.73305 8.37670 8.21375 -0.002798 -0.000530 0.004867
7.79046 10.59862 2.45839 -0.001532 0.006102 0.003069
6.36176 12.49181 1.73667 -0.001068 0.000828 -0.002748
7.84551 1.45781 5.00848 -0.000747 -0.004282 -0.003516
9.28667 12.96010 5.73684 -0.003089 -0.000643 -0.003835
4.00608 2.73346 3.03369 0.005157 -0.003212 -0.002744
2.82043 3.45588 0.95559 0.003454 -0.001072 0.001520
5.85743 1.52465 12.04777 -0.002831 -0.006448 -0.000275
7.06114 0.87230 0.62001 -0.000016 -0.002843 0.000384
11.26454 6.58520 10.34849 0.000569 -0.003390 0.000786
3.73154 2.85176 12.19517 -0.002242 0.001489 -0.005157
-----------------------------------------------------------------------------------
total drift: -0.018945 -0.010331 0.016507
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4288224167 eV
energy without entropy= -1428.4759968313 energy(sigma->0) = -1428.44454722
d Force = 0.2671254E-03[ 0.184E-03, 0.351E-03] d Energy = 0.2636645E-03 0.346E-05
d Force = 0.1670101E+00[ 0.167E+00, 0.167E+00] d Ewald = 0.1670101E+00-0.847E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000264 1 .order -0.000267 -0.000351 -0.000184
(g-gl).g = 0.131E-02 g.g = 0.127E-02 gl.gl = 0.157E-02
g(Force) = 0.127E-02 g(Stress)= 0.000E+00 ortho =-0.328E-04
gamma = 0.83132
trial = 0.28324
opt step = 0.59412 (harmonic = 0.59412) maximal distance =0.00152028
next E = -1428.428927 (d E = -0.00037)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.9467374E-05 (-0.6495619E-02)
number of electron 692.0000016 magnetization
augmentation part 29.5152134 magnetization
free energy = -0.142842881999E+04 energy without entropy= -0.142847586878E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1049499E-03 (-0.1372662E-03)
number of electron 692.0000016 magnetization
augmentation part 29.5150706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9877
0.9877
free energy = -0.142842892494E+04 energy without entropy= -0.142847594471E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
eigenvalue-minimisations : 916
total energy-change (2. order) : 0.8306553E-05 (-0.3911796E-05)
number of electron 692.0000016 magnetization
augmentation part 29.5150706 magnetization
free energy = -0.142842891663E+04 energy without entropy= -0.142847589800E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1037 2 -55.1914 3 -55.2086 4 -57.1249 5 -55.0484
6 -55.2576 7 -55.2726 8 -55.1591 9 -57.1978 10 -57.2198
11 -55.3224 12 -54.4008 13 -54.2839 14 -55.8345 15 -54.3391
16 -54.4538 17 -55.6442 18 -54.2240 19 -54.3190 20 -55.3586
21 -54.3763 22 -54.2103 23 -57.3748 24 -55.4878 25 -55.4834
26 -57.4215 27 -55.3881 28 -55.4962 29 -55.4587 30 -55.3068
31 -57.3523 32 -57.4039 33 -55.2727 34 -54.0754 35 -54.0298
36 -55.3935 37 -53.8450 38 -54.1067 39 -55.5326 40 -54.1008
41 -54.2684 42 -55.2152 43 -54.2257 44 -54.0815 45 -57.2674
46 -55.2936 47 -55.3728 48 -57.2585 49 -55.2392 50 -55.4484
51 -55.2152 52 -55.1618 53 -56.9058 54 -57.4637 55 -55.3319
56 -54.1573 57 -54.2484 58 -55.6546 59 -54.1362 60 -54.2313
61 -55.9353 62 -54.3365 63 -54.5140 64 -55.3579 65 -54.6244
66 -54.4687 67 -57.1751 68 -55.3484 69 -55.3506 70 -57.2391
71 -55.1955 72 -55.2968 73 -55.3392 74 -55.2716 75 -57.2843
76 -57.1307 77 -55.2692 78 -54.1364 79 -54.1896 80 -55.7172
81 -54.0992 82 -54.1500 83 -56.4188 84 -54.9921 85 -54.9790
86 -56.0050 87 -55.1497 88 -54.5915 89 -57.8312 90 -55.5595
91 -55.5692 92 -57.6838 93 -55.3766 94 -55.4027 95 -55.3825
96 -55.3621 97 -57.3065 98 -57.2522 99 -55.3991 100 -54.4965
101 -54.3813 102 -55.8123 103 -54.2630 104 -54.4747 105 -55.4089
106 -53.7347 107 -53.8015 108 -53.6005 109 -53.9285 110 -53.9979
111 -70.2304 112 -70.5723 113 -70.8554 114 -70.8208 115 -70.6468
116 -70.5321 117 -70.5508 118 -70.6567 119 -71.1529 120 -70.7590
121 -77.2284 122 -75.7956 123 -75.7697 124 -75.9014 125 -75.9577
126 -76.8269 127 -76.0503 128 -76.1424 129 -76.0966 130 -76.1092
131 -77.2584 132 -76.0467 133 -75.8956 134 -75.4894 135 -75.7271
136 -77.1711 137 -75.8064 138 -75.9785 139 -75.9732 140 -75.8396
141 -77.0773 142 -76.6583 143 -76.4077 144 -76.0219 145 -75.9433
146 -37.9074 147 -38.0671 148 -37.5839 149 -37.5928 150 -37.7168
151 -37.7331 152 -37.4480 153 -37.4654 154 -37.7209 155 -37.6186
156 -38.3685 157 -38.1704 158 -37.2351 159 -37.3730 160 -36.9284
161 -37.2434 162 -37.2894 163 -37.3808 164 -37.5368 165 -37.3951
166 -38.2481 167 -38.0787 168 -37.1945 169 -37.6737 170 -37.3677
171 -37.3969 172 -37.5725 173 -37.6798 174 -37.9900 175 -37.8220
176 -38.1408 177 -38.2257 178 -37.2353 179 -37.6423 180 -37.3305
181 -37.1567 182 -37.8379 183 -38.0615 184 -38.1485 185 -37.7180
186 -38.2906 187 -38.3298 188 -37.6584 189 -37.6973 190 -37.5508
191 -37.7664 192 -36.8208 193 -36.9979 194 -37.2900 195 -37.5290
196 -39.8099 197 -36.7669
E-fermi : -0.3372 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9522 2.00000
2 -22.6583 2.00000
3 -22.6212 2.00000
4 -22.5806 2.00000
5 -22.5788 2.00000
6 -22.5314 2.00000
7 -22.5089 2.00000
8 -22.4915 2.00000
9 -22.4262 2.00000
10 -22.3979 2.00000
11 -22.3561 2.00000
12 -22.3526 2.00000
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14 -22.2510 2.00000
15 -22.1805 2.00000
16 -22.0544 2.00000
17 -22.0401 2.00000
18 -21.9323 2.00000
19 -21.8855 2.00000
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24 -21.6927 2.00000
25 -21.4617 2.00000
26 -20.2453 2.00000
27 -19.9040 2.00000
28 -19.8446 2.00000
29 -19.8367 2.00000
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50 -16.3505 2.00000
51 -15.9794 2.00000
52 -15.9083 2.00000
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54 -15.7082 2.00000
55 -15.5767 2.00000
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57 -15.2361 2.00000
58 -15.2072 2.00000
59 -15.0328 2.00000
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62 -14.7380 2.00000
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73 -13.9399 2.00000
74 -13.9303 2.00000
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90 -12.2402 2.00000
91 -12.1307 2.00000
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93 -11.9197 2.00000
94 -11.6966 2.00000
95 -11.6686 2.00000
96 -11.5732 2.00000
97 -11.4200 2.00000
98 -11.4052 2.00000
99 -11.2744 2.00000
100 -11.1624 2.00000
101 -11.1262 2.00000
102 -11.0250 2.00000
103 -10.9961 2.00000
104 -10.9536 2.00000
105 -10.9328 2.00000
106 -10.8522 2.00000
107 -10.7898 2.00000
108 -10.6445 2.00000
109 -10.6090 2.00000
110 -10.5247 2.00000
111 -10.5009 2.00000
112 -10.4804 2.00000
113 -10.3743 2.00000
114 -10.3317 2.00000
115 -10.2905 2.00000
116 -10.2297 2.00000
117 -10.2190 2.00000
118 -10.1575 2.00000
119 -10.1322 2.00000
120 -10.0569 2.00000
121 -10.0057 2.00000
122 -9.9600 2.00000
123 -9.8728 2.00000
124 -9.7508 2.00000
125 -9.6646 2.00000
126 -9.5272 2.00000
127 -9.4239 2.00000
128 -9.3714 2.00000
129 -9.2808 2.00000
130 -9.1698 2.00000
131 -9.1315 2.00000
132 -9.0689 2.00000
133 -9.0563 2.00000
134 -8.9972 2.00000
135 -8.9027 2.00000
136 -8.8125 2.00000
137 -8.7708 2.00000
138 -8.7542 2.00000
139 -8.7390 2.00000
140 -8.6609 2.00000
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142 -8.4233 2.00000
143 -8.3576 2.00000
144 -8.3065 2.00000
145 -8.2368 2.00000
146 -8.0977 2.00000
147 -8.0616 2.00000
148 -8.0325 2.00000
149 -7.9722 2.00000
150 -7.8639 2.00000
151 -7.8182 2.00000
152 -7.8012 2.00000
153 -7.7512 2.00000
154 -7.7383 2.00000
155 -7.6714 2.00000
156 -7.6245 2.00000
157 -7.5823 2.00000
158 -7.5253 2.00000
159 -7.4835 2.00000
160 -7.3804 2.00000
161 -7.3455 2.00000
162 -7.3001 2.00000
163 -7.2554 2.00000
164 -7.1694 2.00000
165 -7.1471 2.00000
166 -7.1115 2.00000
167 -7.0943 2.00000
168 -7.0770 2.00000
169 -7.0709 2.00000
170 -7.0591 2.00000
171 -7.0029 2.00000
172 -6.9824 2.00000
173 -6.9682 2.00000
174 -6.9580 2.00000
175 -6.9181 2.00000
176 -6.8875 2.00000
177 -6.8655 2.00000
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183 -6.6990 2.00000
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188 -6.5897 2.00000
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190 -6.5241 2.00000
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194 -6.3894 2.00000
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198 -6.3122 2.00000
199 -6.2906 2.00000
200 -6.2454 2.00000
201 -6.2261 2.00000
202 -6.1822 2.00000
203 -6.1456 2.00000
204 -6.1327 2.00000
205 -6.1004 2.00000
206 -6.0741 2.00000
207 -6.0622 2.00000
208 -6.0554 2.00000
209 -6.0046 2.00000
210 -5.9789 2.00000
211 -5.9602 2.00000
212 -5.9480 2.00000
213 -5.9037 2.00000
214 -5.8955 2.00000
215 -5.8692 2.00000
216 -5.8615 2.00000
217 -5.8443 2.00000
218 -5.8189 2.00000
219 -5.8073 2.00000
220 -5.7776 2.00000
221 -5.7530 2.00000
222 -5.7243 2.00000
223 -5.7060 2.00000
224 -5.6612 2.00000
225 -5.6412 2.00000
226 -5.6324 2.00000
227 -5.5911 2.00000
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230 -5.5012 2.00000
231 -5.4869 2.00000
232 -5.4699 2.00000
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234 -5.4130 2.00000
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236 -5.3515 2.00000
237 -5.3261 2.00000
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239 -5.2792 2.00000
240 -5.2551 2.00000
241 -5.2347 2.00000
242 -5.2076 2.00000
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244 -5.1554 2.00000
245 -5.1283 2.00000
246 -5.1240 2.00000
247 -5.0717 2.00000
248 -5.0541 2.00000
249 -5.0435 2.00000
250 -5.0298 2.00000
251 -5.0098 2.00000
252 -4.9602 2.00000
253 -4.9298 2.00000
254 -4.9171 2.00000
255 -4.8864 2.00000
256 -4.8649 2.00000
257 -4.8014 2.00000
258 -4.7894 2.00000
259 -4.7713 2.00000
260 -4.7365 2.00000
261 -4.7216 2.00000
262 -4.6814 2.00000
263 -4.6468 2.00000
264 -4.5977 2.00000
265 -4.5814 2.00000
266 -4.5156 2.00000
267 -4.4405 2.00000
268 -4.3481 2.00000
269 -4.2895 2.00000
270 -4.2709 2.00000
271 -4.2488 2.00000
272 -4.0996 2.00000
273 -4.0964 2.00000
274 -4.0620 2.00000
275 -4.0354 2.00000
276 -3.9475 2.00000
277 -3.9420 2.00000
278 -3.8175 2.00000
279 -3.7651 2.00000
280 -3.6584 2.00000
281 -3.5576 2.00000
282 -3.5160 2.00000
283 -3.4136 2.00000
284 -3.4027 2.00000
285 -3.3685 2.00000
286 -3.3527 2.00000
287 -3.2140 2.00000
288 -3.0942 2.00000
289 -3.0088 2.00000
290 -2.9389 2.00000
291 -2.8880 2.00000
292 -2.8607 2.00000
293 -2.8270 2.00000
294 -2.8214 2.00000
295 -2.8024 2.00000
296 -2.7643 2.00000
297 -2.7366 2.00000
298 -2.7066 2.00000
299 -2.6956 2.00000
300 -2.6358 2.00000
301 -2.5892 2.00000
302 -2.5783 2.00000
303 -2.5509 2.00000
304 -2.5158 2.00000
305 -2.4656 2.00000
306 -2.4449 2.00000
307 -2.4249 2.00000
308 -2.3411 2.00000
309 -2.3268 2.00000
310 -2.3256 2.00000
311 -2.3055 2.00000
312 -2.2753 2.00000
313 -2.2581 2.00000
314 -2.2379 2.00000
315 -2.1886 2.00000
316 -2.1700 2.00000
317 -2.1398 2.00000
318 -2.0246 2.00000
319 -1.9372 2.00000
320 -1.8890 2.00000
321 -1.8454 2.00000
322 -1.8198 2.00000
323 -1.8015 2.00000
324 -1.7675 2.00000
325 -1.7550 2.00000
326 -1.7432 2.00000
327 -1.7288 2.00000
328 -1.6966 2.00000
329 -1.6413 2.00000
330 -1.5977 2.00000
331 -1.5892 2.00000
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333 -1.5031 2.00000
334 -1.4501 2.00000
335 -1.4434 2.00000
336 -1.4189 2.00000
337 -1.4012 2.00000
338 -1.3645 2.00000
339 -1.3495 2.00000
340 -1.2743 2.00000
341 -1.1584 2.00000
342 -0.8510 2.00169
343 -0.6801 2.03583
344 -0.5952 2.06971
345 -0.4965 1.97831
346 -0.4757 1.91446
347 0.5309 -0.00000
348 0.6397 -0.00000
349 0.8329 -0.00000
350 0.8920 -0.00000
351 1.0716 -0.00000
352 1.1904 -0.00000
353 1.6516 -0.00000
354 1.6762 -0.00000
355 1.8222 -0.00000
356 1.8440 -0.00000
357 1.8930 -0.00000
358 1.9650 -0.00000
359 1.9768 -0.00000
360 2.1607 -0.00000
361 2.2233 -0.00000
362 2.7323 -0.00000
363 2.9700 -0.00000
364 3.0682 -0.00000
365 3.0794 -0.00000
366 3.1283 -0.00000
367 3.2189 -0.00000
368 3.2422 -0.00000
369 3.2793 -0.00000
370 3.3539 -0.00000
371 3.3674 -0.00000
372 3.4108 -0.00000
373 3.4347 -0.00000
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376 3.6013 -0.00000
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380 3.8352 -0.00000
381 3.8721 -0.00000
382 4.0508 -0.00000
383 4.1232 -0.00000
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386 4.6149 -0.00000
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392 4.8088 -0.00000
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395 4.9222 -0.00000
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397 5.0152 0.00000
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399 5.0583 0.00000
400 5.0830 0.00000
401 5.1067 0.00000
402 5.1522 0.00000
403 5.1613 0.00000
404 5.1904 0.00000
405 5.2765 0.00000
406 5.3082 0.00000
407 5.4396 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.124 -4.356 -0.449 -0.030 -0.318 -0.105 -0.003 -0.071
-4.356 2.232 0.284 0.051 0.243 0.067 0.003 0.046
-0.449 0.284 1.881 -0.203 0.250 0.203 -0.040 0.035
-0.030 0.051 -0.203 1.400 0.206 -0.040 0.119 0.027
-0.318 0.243 0.250 0.206 1.532 0.035 0.027 0.131
-0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.040 0.119 0.027 -0.007 0.011 0.003
-0.071 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3868.91341 -83.81998 -2924.58348 -181.52110 2253.82318 1121.11775
Hartree 5942.80824 9544.68197 6536.93156 -320.37573 1151.92806 208.47187
E(xc) -2772.82795 -2775.00698 -2772.26351 1.08828 5.77379 4.89147
Local -10712.39871-18196.76216-12305.29164 531.00298 -3334.55132 -1249.50188
n-local -1260.12228 -1258.86220 -1258.60686 -8.25585 -0.06962 -5.10580
augment 137.02979 139.31569 140.79246 -0.42375 2.29331 0.20439
Kinetic 11610.71041 11711.86781 11660.88903 -20.24710 -80.48017 -75.94935
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8963597 -13.7682998 -17.3149128 1.2677360 -1.2827758 4.1284594
in kB -12.4477645 -9.0697127 -11.4060042 0.8351068 -0.8450141 2.7195762
external PRESSURE = -10.9744938 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.472E+02 -.143E+02 -.765E+02 0.508E+02 0.154E+02 0.787E+02 -.356E+01 -.112E+01 -.226E+01 0.199E-02 0.440E-03 -.572E-03
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-----------------------------------------------------------------------------------------------
0.946E+01 0.587E+01 0.603E+02 -.151E-12 -.608E-12 0.718E-12 -.951E+01 -.586E+01 -.603E+02 0.391E-01 -.156E-01 0.932E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57791 5.94532 11.88366 -0.002275 -0.016926 0.009200
0.27949 6.63656 12.47836 0.003692 -0.002968 0.007986
0.37724 7.90692 11.89308 -0.008295 -0.003842 -0.002703
12.76927 8.02467 10.86038 0.004754 0.019644 -0.008913
1.30899 8.84484 12.32282 -0.005982 0.006411 -0.008408
2.12133 8.42780 13.37041 -0.002145 -0.002085 -0.002769
2.03762 7.14757 0.46589 0.006314 -0.001705 0.013777
1.11983 6.20111 0.02732 -0.012941 -0.013260 -0.000541
2.89068 7.11523 1.68160 -0.013570 -0.005260 -0.010881
3.02418 9.25399 0.73601 0.005242 0.012481 -0.000449
3.65276 9.01207 3.10900 -0.003443 -0.014605 -0.029893
4.59121 10.03179 3.25416 -0.002930 -0.005579 -0.000631
4.67347 10.74364 4.45202 0.014311 0.010575 -0.004466
3.81280 10.41365 5.49679 0.002922 0.013189 0.024096
2.87710 9.38088 5.35830 -0.015415 -0.003559 0.018665
2.79685 8.68067 4.16903 0.005745 -0.001809 -0.017030
4.46379 12.20609 7.02471 -0.007045 -0.005171 -0.004344
5.85263 12.30348 7.05183 -0.010947 -0.008834 -0.004566
6.43928 0.02542 7.62833 0.014830 -0.008428 -0.000735
5.63326 1.03314 8.15841 0.001796 0.012043 0.009414
4.24028 0.94253 8.08919 -0.004523 0.002540 0.007539
3.66065 13.22729 7.51996 0.011249 -0.014438 -0.004978
7.17429 2.04988 9.87014 -0.013852 -0.013152 -0.014232
7.29622 3.42065 10.43653 0.005619 0.008174 0.011562
6.34934 4.23888 9.81260 -0.002551 -0.024433 -0.009921
5.67260 3.44419 8.76561 0.004133 -0.003456 0.005964
6.14448 5.56962 10.16164 0.011848 0.011437 0.012512
7.00925 6.05017 11.13694 -0.011191 -0.003992 -0.007531
7.97928 5.24052 11.73343 0.008976 0.018818 0.012573
8.14574 3.89473 11.42977 -0.001801 -0.008338 -0.001772
8.83318 6.09325 12.58753 -0.004394 -0.014982 -0.007078
7.20421 7.44283 11.62105 0.009496 0.004212 0.000575
9.27419 8.54461 12.55723 0.013578 0.016983 -0.000616
10.27330 8.48660 0.06408 -0.002083 0.003542 -0.005779
11.27322 9.44905 0.08638 -0.008079 0.000144 -0.008770
11.25746 10.49370 12.63664 -0.005877 -0.004479 -0.005845
10.22897 10.59548 11.70003 0.003298 -0.010577 0.003174
9.23903 9.61896 11.65370 0.001246 0.002975 -0.006935
12.61867 11.92410 0.41752 0.013850 0.007178 0.018210
0.48657 12.05135 0.79789 0.001050 -0.000733 -0.000413
0.80124 12.44310 2.10543 0.001381 -0.003865 -0.008415
13.23851 12.73956 2.99526 0.001654 -0.001902 -0.012398
11.90587 12.71945 2.56090 0.010329 -0.001234 -0.005530
11.59131 12.29821 1.28581 -0.000366 -0.000304 -0.002650
12.56909 12.25939 5.28420 0.001366 0.000628 0.001611
12.62052 12.97308 6.56512 0.003442 -0.001684 -0.006595
0.21395 0.47839 6.50735 -0.007259 -0.003773 0.004596
0.70509 0.52852 5.08585 -0.013324 -0.015043 0.007444
0.63589 1.16006 7.64564 -0.000274 -0.002715 0.006580
13.33050 0.96118 8.79116 0.000308 -0.003185 -0.018006
12.15802 0.21115 8.75785 0.000335 0.005409 0.003150
11.78944 12.83861 7.66544 -0.000160 -0.000868 -0.001678
11.45644 0.32152 10.04803 -0.001029 0.001304 0.005044
0.05622 1.48512 10.20688 -0.006629 0.026932 0.005535
11.92758 1.46407 12.21758 -0.001522 0.000882 0.002280
10.57852 1.47048 12.61840 0.004300 0.002622 0.002203
10.21565 1.91030 0.41943 -0.007813 -0.001649 -0.005797
11.18718 2.37877 1.30512 0.001091 -0.001852 -0.007844
12.53193 2.34738 0.92974 0.008656 0.002735 0.001976
12.90320 1.88080 13.14264 0.003948 0.004692 0.004894
9.78819 3.36818 3.06007 -0.003347 0.002492 0.002764
8.83747 4.00147 2.25256 -0.006752 0.001746 -0.009923
7.76442 4.67803 2.83790 0.000367 -0.001714 -0.005241
7.63128 4.72512 4.22322 0.005357 -0.011059 -0.001394
8.57944 4.07852 5.02881 0.006945 -0.003566 0.000774
9.64716 3.39892 4.45560 0.000506 -0.000820 0.007345
5.39037 5.34295 5.38010 -0.000917 -0.007729 -0.006940
5.11499 6.47962 6.33084 -0.013170 0.008939 0.010342
6.22441 7.33358 6.32619 -0.000871 -0.008049 -0.006971
7.16687 6.85148 5.29575 0.002078 -0.005951 -0.009123
6.37618 8.40433 7.20266 -0.013353 0.014946 0.018638
5.30984 8.60327 8.06783 0.010736 0.000094 -0.010190
4.15536 7.81889 8.02411 0.003486 0.000733 -0.002908
4.02474 6.72546 7.16565 0.000440 -0.004532 -0.002958
3.15837 8.43072 8.94676 0.002053 -0.010169 -0.011233
5.11420 9.69462 9.05075 0.016663 0.002506 -0.008609
3.05512 10.71440 10.02783 -0.008236 0.010119 0.004096
1.69394 10.87380 9.74707 -0.009985 -0.002813 -0.004320
1.02749 12.04393 10.09885 -0.005149 -0.004672 -0.001808
1.73338 13.11783 10.64805 0.005244 0.001175 0.002772
3.05974 12.91583 11.04399 -0.000893 0.003254 0.003610
3.71351 11.71701 10.76026 0.011712 0.002680 0.006267
1.50420 3.63417 10.04149 0.007632 -0.000639 0.010816
0.10475 3.06009 10.21042 0.007638 -0.007417 -0.013226
12.57450 3.57971 9.22580 -0.009983 0.000857 0.000059
12.96713 4.27499 8.13327 0.018368 -0.010934 0.008214
0.90430 4.49129 7.84192 -0.007685 0.001938 -0.008268
1.86541 4.15620 8.73258 -0.007575 -0.005299 -0.005270
11.07333 5.82772 7.92196 -0.002871 -0.006151 0.009514
10.86122 6.94959 7.00515 0.001152 0.004060 -0.010456
11.50236 6.66339 5.79091 -0.000853 0.007387 -0.006989
12.29067 5.41928 5.97793 -0.004167 0.006006 -0.005421
11.37592 7.49051 4.67702 0.002966 -0.007615 0.011869
10.62220 8.63896 4.89708 0.004416 -0.003501 0.000797
10.10320 8.97022 6.15067 -0.004047 -0.004320 0.012257
10.18012 8.13204 7.25022 0.000017 0.011950 -0.007348
9.33080 10.22074 6.03171 -0.008308 0.006617 0.018413
10.09357 9.62917 3.92334 -0.001426 0.000139 -0.008533
8.60914 11.65458 4.15235 0.001610 0.020519 0.007892
7.81257 11.53895 3.00964 -0.010949 -0.000399 -0.012865
7.01758 12.60869 2.59752 0.003513 -0.000133 0.007596
7.02294 0.39394 3.34168 0.003216 0.011981 0.012552
7.86065 0.52122 4.45549 -0.002663 -0.009484 -0.009045
8.65550 12.86535 4.85543 0.003894 0.005906 0.007981
5.57609 1.74554 1.94077 -0.011185 0.008136 -0.012293
4.38821 2.47437 2.04525 -0.008606 0.005930 -0.002177
3.73920 2.87238 0.87912 0.009779 -0.004166 0.011687
4.25696 2.53841 13.09497 -0.005704 0.001049 0.001432
5.44334 1.80969 13.01482 -0.010762 0.002370 0.009763
6.12294 1.42023 0.69730 -0.003119 0.000733 0.005154
12.04386 6.83763 10.96445 0.008990 0.009394 0.002024
3.39769 8.43120 1.83463 0.010653 0.019468 0.037364
6.19803 2.14215 8.84318 0.002815 0.015830 0.009258
8.40450 7.43104 12.37629 -0.000058 0.002307 -0.000785
13.41330 12.94910 4.39439 0.002197 0.003974 0.015220
12.28601 1.05020 10.90069 -0.010427 -0.009603 -0.008508
6.70026 5.60013 4.87226 0.007738 0.018698 -0.001485
3.75980 9.59378 9.49118 -0.006377 0.008423 0.008043
12.04193 4.99329 7.32719 -0.010356 0.005125 -0.002636
9.30560 10.53817 4.67065 0.002103 -0.007405 0.009519
3.77515 11.03730 6.71941 0.009157 0.010060 -0.004749
12.14569 4.82669 12.13123 -0.001183 -0.002104 0.005136
12.53665 8.92522 10.06583 0.001699 -0.010519 0.009542
3.08774 6.18588 2.44915 -0.006236 -0.000527 0.017000
3.34403 10.42303 0.58910 -0.002960 -0.006093 0.003019
12.29351 11.43091 12.63108 0.004448 0.000472 -0.007177
7.73550 1.02898 10.22736 0.004729 -0.001125 0.012370
4.82696 3.82240 7.96603 0.000019 0.000843 -0.000028
9.74822 5.73042 13.30913 0.006846 0.006111 0.004085
6.49549 8.41523 11.40973 -0.000325 0.005383 -0.012367
10.93861 2.75553 2.61688 0.003816 -0.000948 0.003326
11.95305 11.23071 5.03941 -0.000474 0.002631 -0.000180
1.54377 1.25763 4.58962 0.019814 0.009515 -0.009381
10.33854 13.27543 10.28820 0.007226 0.006535 -0.005825
2.27284 3.72150 11.00576 0.000304 -0.002229 -0.012297
1.23688 1.00458 10.85073 0.007474 -0.007307 0.002221
4.69245 4.39361 5.09055 -0.003721 -0.004950 -0.000010
8.16282 7.41235 4.85928 -0.008479 -0.002103 -0.001204
2.02295 8.02385 9.16404 -0.012059 0.003081 0.002450
5.92444 10.53742 9.38912 -0.007347 0.000799 -0.003684
6.19930 1.46793 3.14394 0.015928 -0.013986 0.007340
10.52470 5.62491 9.00388 -0.002050 -0.006199 -0.001476
13.03685 4.85344 5.19855 0.004910 -0.002165 -0.004911
8.77916 10.83751 6.94047 0.003775 -0.006793 -0.015306
10.23817 9.65606 2.71607 0.000349 -0.004131 0.000779
1.35586 9.85023 11.91024 0.003832 -0.007076 0.006730
1.01698 5.21816 0.48816 -0.000019 0.007426 0.000175
5.23475 10.29694 2.41809 -0.004250 -0.000630 -0.001454
5.38720 11.55965 4.55088 -0.003785 -0.006110 0.000130
2.19358 9.16724 6.18095 0.007928 0.006680 -0.003673
2.05246 7.89372 4.04983 -0.004155 0.005344 0.000948
6.49250 11.49736 6.69970 -0.003494 0.007573 0.003490
7.52363 0.07892 7.71346 -0.006678 0.000210 0.004351
3.62099 1.72635 8.51955 0.003659 -0.006280 0.005904
2.58335 13.08508 7.51789 -0.000720 -0.000176 0.000041
5.39002 6.18937 9.68038 0.001562 0.009160 -0.004254
8.91524 3.28365 11.90124 0.003202 -0.003150 0.004211
10.28390 7.68518 0.79447 -0.001970 0.004001 0.005012
12.04324 9.40620 0.85471 0.006652 -0.000860 0.004373
10.19439 11.43583 11.00954 0.009080 -0.004579 0.003261
8.44281 9.70473 10.91458 0.008936 0.000785 0.006555
1.28625 11.79380 0.10332 -0.004063 0.000633 0.004481
1.84265 12.47530 2.42742 -0.003394 -0.004230 0.001564
11.10661 13.01071 3.24139 -0.005958 0.001955 0.004701
10.55305 12.23191 0.96469 -0.001691 0.000941 0.000024
1.50782 1.81127 7.62000 0.001639 0.000201 0.000542
10.91921 12.18022 7.69167 0.001020 0.000524 -0.000778
9.81149 1.09728 11.94251 -0.001829 -0.002753 -0.001311
9.16886 1.86374 0.71873 0.004999 0.000426 -0.005007
13.29195 2.66331 1.64683 -0.011825 -0.002283 -0.008001
0.49049 1.84249 12.88751 -0.004672 0.000485 0.000620
8.97066 4.03526 1.17475 -0.000237 -0.002422 0.005303
7.04498 5.20597 2.21026 -0.000990 -0.004897 -0.005582
8.48645 4.13256 6.11622 -0.001818 -0.000677 -0.008968
10.39895 2.90307 5.07226 -0.007901 0.007406 -0.009235
7.25177 9.05318 7.21491 -0.006050 0.002164 -0.001054
3.12814 6.11018 7.14577 0.001351 -0.004557 -0.004912
1.11884 10.07518 9.28511 0.003075 0.007283 -0.001468
13.42980 12.07288 9.93246 0.006390 -0.000151 0.000005
3.58889 0.31087 11.56572 -0.011051 -0.007451 -0.007650
4.75101 11.59106 11.05860 -0.012353 0.001215 -0.000099
13.25067 3.35949 11.22184 0.004941 0.000673 0.005433
11.51879 3.41917 9.44010 0.006196 -0.001514 -0.000764
1.17198 4.95517 6.89211 -0.003360 -0.004598 -0.001718
2.91744 4.36652 8.54531 0.009236 -0.002537 -0.008990
11.80623 7.24190 3.70628 -0.002154 -0.001932 0.002309
9.73285 8.37663 8.21382 -0.003007 -0.000212 0.004217
7.79015 10.59902 2.45852 -0.000438 0.003441 0.003105
6.36151 12.49199 1.73652 -0.001042 -0.000521 -0.003498
7.84542 1.45800 5.00852 -0.000949 -0.003620 -0.003567
9.28671 12.96038 5.73723 -0.008166 -0.002093 -0.011292
4.00641 2.73368 3.03398 0.006414 -0.003578 -0.005007
2.82050 3.45606 0.95586 0.003029 -0.000948 0.001320
5.85701 1.52428 12.04790 -0.000197 -0.008015 -0.006718
7.06083 0.87225 0.62005 0.002699 -0.004199 -0.000445
11.26440 6.58496 10.34853 -0.000762 -0.004756 0.000025
3.73129 2.85165 12.19523 -0.000052 -0.000171 -0.000612
-----------------------------------------------------------------------------------
total drift: -0.016816 -0.005900 0.014470
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4289166342 eV
energy without entropy= -1428.4758980041 energy(sigma->0) = -1428.44457709
d Force = 0.9833640E-04[-0.476E-05, 0.201E-03] d Energy = 0.9421755E-04 0.412E-05
d Force = 0.1831926E+00[ 0.183E+00, 0.183E+00] d Ewald = 0.1831922E+00 0.441E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1907948E-03 (-0.5074441E-02)
number of electron 692.0000016 magnetization
augmentation part 29.5154465 magnetization
free energy = -0.142842911574E+04 energy without entropy= -0.142847607272E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.8207482E-04 (-0.1080132E-03)
number of electron 692.0000016 magnetization
augmentation part 29.5153421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0041
1.0041
free energy = -0.142842919781E+04 energy without entropy= -0.142847617266E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) : 0.6128445E-05 (-0.3208568E-05)
number of electron 692.0000016 magnetization
augmentation part 29.5153421 magnetization
free energy = -0.142842919168E+04 energy without entropy= -0.142847615006E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1035 2 -55.1912 3 -55.2087 4 -57.1252 5 -55.0484
6 -55.2578 7 -55.2731 8 -55.1591 9 -57.1978 10 -57.2203
11 -55.3227 12 -54.4011 13 -54.2843 14 -55.8356 15 -54.3396
16 -54.4540 17 -55.6449 18 -54.2240 19 -54.3192 20 -55.3588
21 -54.3766 22 -54.2105 23 -57.3751 24 -55.4872 25 -55.4831
26 -57.4219 27 -55.3879 28 -55.4956 29 -55.4587 30 -55.3067
31 -57.3517 32 -57.4032 33 -55.2730 34 -54.0756 35 -54.0302
36 -55.3933 37 -53.8454 38 -54.1070 39 -55.5315 40 -54.1000
41 -54.2679 42 -55.2147 43 -54.2253 44 -54.0808 45 -57.2675
46 -55.2936 47 -55.3728 48 -57.2576 49 -55.2391 50 -55.4481
51 -55.2151 52 -55.1618 53 -56.9056 54 -57.4634 55 -55.3317
56 -54.1570 57 -54.2481 58 -55.6544 59 -54.1360 60 -54.2313
61 -55.9352 62 -54.3364 63 -54.5138 64 -55.3578 65 -54.6244
66 -54.4686 67 -57.1756 68 -55.3485 69 -55.3508 70 -57.2388
71 -55.1958 72 -55.2972 73 -55.3398 74 -55.2718 75 -57.2838
76 -57.1311 77 -55.2701 78 -54.1371 79 -54.1907 80 -55.7181
81 -54.1002 82 -54.1511 83 -56.4195 84 -54.9921 85 -54.9791
86 -56.0051 87 -55.1490 88 -54.5913 89 -57.8311 90 -55.5594
91 -55.5690 92 -57.6838 93 -55.3763 94 -55.4025 95 -55.3823
96 -55.3620 97 -57.3066 98 -57.2521 99 -55.3988 100 -54.4963
101 -54.3813 102 -55.8123 103 -54.2628 104 -54.4746 105 -55.4083
106 -53.7344 107 -53.8013 108 -53.6004 109 -53.9282 110 -53.9975
111 -70.2291 112 -70.5719 113 -70.8575 114 -70.8197 115 -70.6472
116 -70.5317 117 -70.5508 118 -70.6558 119 -71.1526 120 -70.7581
121 -77.2308 122 -75.7956 123 -75.7703 124 -75.9015 125 -75.9584
126 -76.8247 127 -76.0503 128 -76.1427 129 -76.0960 130 -76.1085
131 -77.2584 132 -76.0467 133 -75.8940 134 -75.4889 135 -75.7282
136 -77.1713 137 -75.8078 138 -75.9776 139 -75.9724 140 -75.8405
141 -77.0768 142 -76.6581 143 -76.4080 144 -76.0219 145 -75.9439
146 -37.9091 147 -38.0685 148 -37.5847 149 -37.5936 150 -37.7186
151 -37.7345 152 -37.4477 153 -37.4656 154 -37.7204 155 -37.6176
156 -38.3666 157 -38.1689 158 -37.2355 159 -37.3730 160 -36.9288
161 -37.2453 162 -37.2883 163 -37.3802 164 -37.5354 165 -37.3953
166 -38.2468 167 -38.0790 168 -37.1933 169 -37.6738 170 -37.3682
171 -37.3971 172 -37.5725 173 -37.6803 174 -37.9897 175 -37.8224
176 -38.1412 177 -38.2257 178 -37.2379 179 -37.6436 180 -37.3328
181 -37.1592 182 -37.8385 183 -38.0613 184 -38.1499 185 -37.7174
186 -38.2897 187 -38.3287 188 -37.6598 189 -37.6968 190 -37.5497
191 -37.7668 192 -36.8209 193 -36.9969 194 -37.2892 195 -37.5284
196 -39.8084 197 -36.7657
E-fermi : -0.3370 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9520 2.00000
2 -22.6586 2.00000
3 -22.6254 2.00000
4 -22.5807 2.00000
5 -22.5794 2.00000
6 -22.5309 2.00000
7 -22.5085 2.00000
8 -22.4920 2.00000
9 -22.4263 2.00000
10 -22.3974 2.00000
11 -22.3565 2.00000
12 -22.3527 2.00000
13 -22.3124 2.00000
14 -22.2478 2.00000
15 -22.1809 2.00000
16 -22.0542 2.00000
17 -22.0394 2.00000
18 -21.9337 2.00000
19 -21.8832 2.00000
20 -21.8504 2.00000
21 -21.8385 2.00000
22 -21.8153 2.00000
23 -21.7568 2.00000
24 -21.6942 2.00000
25 -21.4639 2.00000
26 -20.2450 2.00000
27 -19.9057 2.00000
28 -19.8439 2.00000
29 -19.8366 2.00000
30 -19.7319 2.00000
31 -19.6940 2.00000
32 -19.6861 2.00000
33 -19.6606 2.00000
34 -19.6196 2.00000
35 -19.3381 2.00000
36 -18.1259 2.00000
37 -18.0568 2.00000
38 -17.9305 2.00000
39 -17.8951 2.00000
40 -17.7052 2.00000
41 -17.2434 2.00000
42 -17.0885 2.00000
43 -17.0727 2.00000
44 -16.9291 2.00000
45 -16.8583 2.00000
46 -16.8017 2.00000
47 -16.7255 2.00000
48 -16.6447 2.00000
49 -16.5472 2.00000
50 -16.3510 2.00000
51 -15.9791 2.00000
52 -15.9087 2.00000
53 -15.8181 2.00000
54 -15.7081 2.00000
55 -15.5767 2.00000
56 -15.3196 2.00000
57 -15.2360 2.00000
58 -15.2063 2.00000
59 -15.0331 2.00000
60 -14.9616 2.00000
61 -14.9464 2.00000
62 -14.7378 2.00000
63 -14.7057 2.00000
64 -14.6774 2.00000
65 -14.3795 2.00000
66 -14.2884 2.00000
67 -14.2454 2.00000
68 -14.1836 2.00000
69 -14.1507 2.00000
70 -14.1309 2.00000
71 -14.0430 2.00000
72 -13.9820 2.00000
73 -13.9399 2.00000
74 -13.9310 2.00000
75 -13.8815 2.00000
76 -13.8211 2.00000
77 -13.6648 2.00000
78 -13.5900 2.00000
79 -13.4451 2.00000
80 -13.3339 2.00000
81 -12.9979 2.00000
82 -12.8743 2.00000
83 -12.8474 2.00000
84 -12.7401 2.00000
85 -12.6144 2.00000
86 -12.5223 2.00000
87 -12.5100 2.00000
88 -12.4568 2.00000
89 -12.4015 2.00000
90 -12.2404 2.00000
91 -12.1307 2.00000
92 -11.9611 2.00000
93 -11.9204 2.00000
94 -11.6955 2.00000
95 -11.6677 2.00000
96 -11.5732 2.00000
97 -11.4199 2.00000
98 -11.4056 2.00000
99 -11.2739 2.00000
100 -11.1624 2.00000
101 -11.1262 2.00000
102 -11.0247 2.00000
103 -10.9959 2.00000
104 -10.9536 2.00000
105 -10.9330 2.00000
106 -10.8520 2.00000
107 -10.7903 2.00000
108 -10.6442 2.00000
109 -10.6090 2.00000
110 -10.5246 2.00000
111 -10.5009 2.00000
112 -10.4803 2.00000
113 -10.3738 2.00000
114 -10.3312 2.00000
115 -10.2901 2.00000
116 -10.2295 2.00000
117 -10.2188 2.00000
118 -10.1578 2.00000
119 -10.1322 2.00000
120 -10.0574 2.00000
121 -10.0056 2.00000
122 -9.9598 2.00000
123 -9.8729 2.00000
124 -9.7508 2.00000
125 -9.6647 2.00000
126 -9.5273 2.00000
127 -9.4239 2.00000
128 -9.3714 2.00000
129 -9.2806 2.00000
130 -9.1700 2.00000
131 -9.1320 2.00000
132 -9.0688 2.00000
133 -9.0568 2.00000
134 -8.9973 2.00000
135 -8.9031 2.00000
136 -8.8124 2.00000
137 -8.7708 2.00000
138 -8.7542 2.00000
139 -8.7386 2.00000
140 -8.6605 2.00000
141 -8.6505 2.00000
142 -8.4232 2.00000
143 -8.3578 2.00000
144 -8.3068 2.00000
145 -8.2366 2.00000
146 -8.0976 2.00000
147 -8.0615 2.00000
148 -8.0323 2.00000
149 -7.9721 2.00000
150 -7.8640 2.00000
151 -7.8183 2.00000
152 -7.8017 2.00000
153 -7.7513 2.00000
154 -7.7382 2.00000
155 -7.6715 2.00000
156 -7.6246 2.00000
157 -7.5822 2.00000
158 -7.5253 2.00000
159 -7.4836 2.00000
160 -7.3804 2.00000
161 -7.3454 2.00000
162 -7.3000 2.00000
163 -7.2554 2.00000
164 -7.1693 2.00000
165 -7.1471 2.00000
166 -7.1117 2.00000
167 -7.0941 2.00000
168 -7.0766 2.00000
169 -7.0703 2.00000
170 -7.0586 2.00000
171 -7.0027 2.00000
172 -6.9821 2.00000
173 -6.9683 2.00000
174 -6.9576 2.00000
175 -6.9180 2.00000
176 -6.8874 2.00000
177 -6.8654 2.00000
178 -6.8451 2.00000
179 -6.8079 2.00000
180 -6.7756 2.00000
181 -6.7662 2.00000
182 -6.7477 2.00000
183 -6.6990 2.00000
184 -6.6918 2.00000
185 -6.6428 2.00000
186 -6.6354 2.00000
187 -6.6119 2.00000
188 -6.5898 2.00000
189 -6.5382 2.00000
190 -6.5240 2.00000
191 -6.4723 2.00000
192 -6.4331 2.00000
193 -6.4124 2.00000
194 -6.3895 2.00000
195 -6.3495 2.00000
196 -6.3339 2.00000
197 -6.3282 2.00000
198 -6.3124 2.00000
199 -6.2905 2.00000
200 -6.2453 2.00000
201 -6.2262 2.00000
202 -6.1821 2.00000
203 -6.1457 2.00000
204 -6.1325 2.00000
205 -6.1005 2.00000
206 -6.0739 2.00000
207 -6.0625 2.00000
208 -6.0558 2.00000
209 -6.0052 2.00000
210 -5.9791 2.00000
211 -5.9605 2.00000
212 -5.9481 2.00000
213 -5.9040 2.00000
214 -5.8955 2.00000
215 -5.8692 2.00000
216 -5.8617 2.00000
217 -5.8443 2.00000
218 -5.8189 2.00000
219 -5.8073 2.00000
220 -5.7778 2.00000
221 -5.7530 2.00000
222 -5.7245 2.00000
223 -5.7059 2.00000
224 -5.6611 2.00000
225 -5.6413 2.00000
226 -5.6325 2.00000
227 -5.5913 2.00000
228 -5.5702 2.00000
229 -5.5277 2.00000
230 -5.5012 2.00000
231 -5.4871 2.00000
232 -5.4700 2.00000
233 -5.4619 2.00000
234 -5.4132 2.00000
235 -5.4052 2.00000
236 -5.3519 2.00000
237 -5.3260 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3868.92010 -85.24391 -2923.35481 -181.14241 2253.71857 1121.62990
Hartree 5942.85505 9543.90209 6537.48676 -320.17831 1151.86426 208.68311
E(xc) -2772.83057 -2775.01154 -2772.26228 1.08918 5.77374 4.89257
Local -10712.43360-18194.65838-12306.96300 530.44021 -3334.38824 -1250.17006
n-local -1260.12096 -1258.87181 -1258.62030 -8.25799 -0.06871 -5.10545
augment 137.02970 139.31820 140.79223 -0.42340 2.29250 0.20340
Kinetic 11610.72662 11711.97405 11660.80806 -20.27334 -80.50044 -76.00217
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8763214 -13.7737418 -17.2958012 1.2539366 -1.3083270 4.1313011
in kB -12.4345645 -9.0732976 -11.3934146 0.8260166 -0.8618457 2.7214481
external PRESSURE = -10.9670922 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.404E+02 0.213E+02 0.632E+02 0.427E+02 -.226E+02 -.684E+02 -.231E+01 0.135E+01 0.526E+01 0.331E-03 0.290E-03 0.153E-03
0.241E+02 -.179E+02 -.569E+02 -.265E+02 0.192E+02 0.622E+02 0.239E+01 -.137E+01 -.523E+01 0.181E-03 0.158E-03 0.801E-04
0.226E+02 0.496E+02 0.548E+02 -.227E+02 -.546E+02 -.578E+02 0.589E-01 0.504E+01 0.299E+01 0.211E-03 -.256E-03 -.111E-03
0.378E+02 0.219E+02 0.610E+02 -.414E+02 -.225E+02 -.657E+02 0.353E+01 0.638E+00 0.463E+01 0.101E-03 -.268E-03 -.509E-04
0.206E-01 -.452E+02 -.375E+02 -.136E+00 0.503E+02 0.404E+02 0.114E+00 -.507E+01 -.295E+01 0.229E-04 -.649E-04 0.556E-04
-.279E+02 -.336E+02 -.466E+02 0.313E+02 0.341E+02 0.514E+02 -.334E+01 -.497E+00 -.476E+01 0.105E-03 -.331E-03 -.276E-04
0.378E+02 -.156E+02 -.440E+02 -.399E+02 0.171E+02 0.494E+02 0.205E+01 -.142E+01 -.534E+01 -.226E-03 -.220E-03 -.188E-03
0.437E+02 -.287E+02 -.176E+02 -.485E+02 0.318E+02 0.180E+02 0.482E+01 -.310E+01 -.430E+00 0.209E-04 -.127E-03 -.553E-03
-.142E+02 0.264E+02 0.247E+02 0.164E+02 -.280E+02 -.297E+02 -.220E+01 0.156E+01 0.508E+01 0.106E-03 0.287E-03 0.399E-04
-.401E+02 0.361E+02 0.207E+02 0.450E+02 -.391E+02 -.211E+02 -.495E+01 0.291E+01 0.472E+00 -.843E-04 0.108E-03 -.263E-04
0.564E+02 0.244E+01 0.322E+02 -.619E+02 -.428E+01 -.365E+02 0.555E+01 0.184E+01 0.436E+01 0.824E-04 0.387E-03 -.347E-03
0.926E+01 -.173E+02 0.175E+02 -.122E+02 0.191E+02 -.224E+02 0.294E+01 -.177E+01 0.486E+01 0.243E-03 -.321E-04 -.377E-04
-----------------------------------------------------------------------------------------------
0.946E+01 0.588E+01 0.603E+02 -.941E-12 -.888E-13 0.416E-12 -.950E+01 -.590E+01 -.603E+02 0.159E-01 0.245E-02 0.149E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57770 5.94502 11.88388 0.001133 -0.009926 0.009306
0.27945 6.63641 12.47869 -0.005497 -0.007508 0.002431
0.37718 7.90664 11.89327 -0.005910 0.000051 -0.003651
12.76930 8.02450 10.86051 0.004234 0.008836 -0.002934
1.30902 8.84461 12.32285 -0.008332 0.001349 -0.008049
2.12122 8.42750 13.37044 0.004607 0.000942 0.004913
2.03746 7.14739 0.46614 0.004472 -0.002798 0.013063
1.11954 6.20086 0.02760 -0.006544 -0.008307 0.002748
2.89044 7.11515 1.68183 -0.009918 -0.006338 -0.002567
3.02430 9.25383 0.73611 0.001881 0.007062 -0.001367
3.65262 9.01203 3.10904 -0.000749 -0.010296 -0.022060
4.59122 10.03172 3.25406 -0.003816 -0.005253 0.002691
4.67366 10.74362 4.45189 0.008355 0.008328 0.001840
3.81290 10.41380 5.49695 0.002042 0.007208 0.012811
2.87694 9.38098 5.35858 -0.007252 0.001509 0.011137
2.79667 8.68080 4.16912 0.007948 0.002974 -0.011087
4.46382 12.20613 7.02469 -0.007594 -0.000740 -0.002804
5.85251 12.30349 7.05197 0.001604 -0.003309 -0.003635
6.43942 0.02546 7.62854 0.007743 -0.007339 0.000371
5.63339 1.03338 8.15870 -0.001215 -0.002165 0.002819
4.24030 0.94241 8.08947 -0.001566 0.004032 0.008447
3.66068 13.22713 7.52011 0.007840 -0.005746 -0.001815
7.17413 2.04974 9.87047 -0.005845 -0.008806 -0.005168
7.29624 3.42077 10.43695 0.000059 0.000646 0.003682
6.34945 4.23874 9.81263 0.000500 -0.007257 0.000487
5.67288 3.44414 8.76579 0.002394 -0.000041 0.005480
6.14482 5.56984 10.16177 0.002868 0.001794 0.000507
7.00928 6.05027 11.13699 -0.004003 0.001862 -0.000602
7.97937 5.24092 11.73383 0.001416 -0.000637 0.001485
8.14563 3.89489 11.43011 0.004136 -0.002513 0.006339
8.83310 6.09338 12.58753 0.001280 -0.005476 -0.001849
7.20444 7.44304 11.62082 0.008642 0.006551 -0.000003
9.27455 8.54498 12.55706 0.006141 0.009203 -0.001846
10.27345 8.48691 0.06412 -0.003839 0.002225 -0.006876
11.27350 9.44914 0.08654 -0.009047 0.001081 -0.009492
11.25760 10.49364 12.63671 0.005585 0.003779 -0.006399
10.22945 10.59549 11.69980 0.002410 -0.010416 0.003762
9.23935 9.61915 11.65337 0.006945 0.001964 -0.001718
12.61903 11.92414 0.41763 0.010966 0.007262 0.013239
0.48685 12.05141 0.79789 0.006840 -0.001995 -0.001086
0.80158 12.44302 2.10537 0.002496 -0.002440 -0.005780
13.23885 12.73958 2.99511 0.002522 -0.001625 -0.006242
11.90626 12.71949 2.56076 0.005437 0.000926 -0.002276
11.59158 12.29835 1.28570 0.002068 -0.000772 -0.000588
12.56926 12.25944 5.28415 -0.001064 -0.001848 0.000829
12.62068 12.97316 6.56505 0.002087 -0.002755 -0.006977
0.21411 0.47839 6.50727 -0.006553 -0.003377 0.009016
0.70531 0.52836 5.08592 -0.003456 -0.007424 0.002231
0.63606 1.15989 7.64573 0.004157 0.000482 0.000425
13.33059 0.96116 8.79108 -0.001522 -0.002443 -0.015249
12.15801 0.21131 8.75779 0.001925 0.004082 -0.001425
11.78952 12.83876 7.66529 -0.001493 0.000017 0.000686
11.45647 0.32172 10.04790 -0.000186 0.001335 0.005371
0.05633 1.48515 10.20675 -0.009846 0.026216 0.006928
11.92766 1.46412 12.21757 -0.001099 -0.000576 -0.000527
10.57864 1.47043 12.61835 0.000555 0.002219 0.002337
10.21565 1.91021 0.41936 -0.006568 -0.001389 -0.006768
11.18715 2.37874 1.30504 0.002459 -0.002116 -0.008049
12.53196 2.34739 0.92973 0.006140 0.002173 -0.000331
12.90331 1.88084 13.14261 0.002588 0.005312 0.006715
9.78809 3.36813 3.05993 -0.004488 0.004274 0.003876
8.83731 4.00138 2.25233 -0.002699 -0.001287 -0.007861
7.76428 4.67785 2.83770 0.001530 -0.002347 -0.006211
7.63117 4.72501 4.22300 0.003478 -0.007107 -0.000446
8.57930 4.07862 5.02867 0.008308 -0.004656 0.003137
9.64706 3.39907 4.45553 0.000806 -0.001633 0.003325
5.39013 5.34282 5.37986 0.002522 -0.004136 -0.007184
5.11473 6.47965 6.33067 -0.006858 0.005299 0.005008
6.22416 7.33357 6.32590 -0.001937 -0.002920 -0.000661
7.16659 6.85139 5.29544 0.000040 -0.002617 -0.005074
6.37588 8.40446 7.20264 -0.007674 0.004993 0.005926
5.30972 8.60316 8.06769 0.003745 0.003126 -0.003811
4.15516 7.81883 8.02403 0.005153 -0.004219 -0.006852
4.02463 6.72537 7.16544 -0.004078 -0.000504 0.003144
3.15829 8.43056 8.94666 -0.004198 -0.007277 -0.007579
5.11409 9.69454 9.05059 0.009881 0.001367 -0.006597
3.05493 10.71430 10.02798 -0.008170 0.009947 0.003363
1.69373 10.87379 9.74704 -0.004805 0.001305 -0.001632
1.02724 12.04389 10.09874 -0.001978 -0.002308 0.000140
1.73334 13.11769 10.64800 0.003218 0.004556 0.003957
3.05968 12.91572 11.04416 -0.005122 -0.001112 0.000329
3.71342 11.71682 10.76055 0.004935 0.003349 0.003117
1.50436 3.63406 10.04126 0.004075 0.000662 -0.000866
0.10486 3.06005 10.21035 0.010011 -0.007475 -0.016427
12.57455 3.57972 9.22579 -0.009815 0.000967 -0.000343
12.96723 4.27489 8.13320 0.009908 -0.009055 0.005901
0.90419 4.49108 7.84151 -0.005665 -0.001106 -0.002898
1.86539 4.15590 8.73198 -0.005925 -0.006515 0.001167
11.07324 5.82755 7.92187 -0.003837 -0.002138 0.008345
10.86111 6.94960 7.00512 -0.000155 0.005305 -0.009084
11.50221 6.66343 5.79086 -0.001560 0.005080 -0.001813
12.29056 5.41933 5.97778 -0.005827 0.005402 -0.004741
11.37566 7.49046 4.67711 0.003103 -0.003055 0.004588
10.62201 8.63904 4.89714 0.006347 -0.006949 0.002757
10.10303 8.97028 6.15079 -0.002948 -0.002481 0.005743
10.17991 8.13216 7.25016 0.002151 0.003419 0.000570
9.33070 10.22080 6.03179 -0.006298 0.004598 0.014757
10.09351 9.62925 3.92337 -0.002897 -0.000672 -0.000186
8.60911 11.65483 4.15252 -0.000068 0.015455 0.003776
7.81240 11.53916 3.00970 -0.007431 0.002945 -0.006832
7.01741 12.60881 2.59744 0.003872 -0.000280 0.006848
7.02295 0.39407 3.34156 0.004279 0.011907 0.015283
7.86063 0.52128 4.45547 -0.003900 -0.005854 -0.009031
8.65550 12.86553 4.85562 0.002991 0.004782 0.005794
5.57602 1.74567 1.94071 -0.004355 0.005109 -0.007654
4.38837 2.47457 2.04539 -0.011515 0.006837 -0.000193
3.73928 2.87241 0.87938 0.005804 -0.000937 0.008035
4.25681 2.53831 13.09512 -0.008856 0.003337 -0.000727
5.44309 1.80955 13.01486 -0.009110 0.001474 0.007245
6.12277 1.42025 0.69730 -0.001153 -0.001281 0.005268
12.04376 6.83739 10.96461 0.008399 0.009315 0.000649
3.39779 8.43120 1.83497 0.002553 0.010437 0.022347
6.19818 2.14217 8.84347 0.001914 0.013344 0.008396
8.40463 7.43127 12.37607 0.003924 0.006677 0.001349
13.41360 12.94908 4.39445 0.001267 0.002788 0.007916
12.28595 1.05022 10.90058 -0.004474 -0.005802 -0.006588
6.70022 5.60024 4.87195 -0.002090 0.009140 -0.001088
3.75957 9.59367 9.49124 -0.001867 0.005632 0.004673
12.04188 4.99327 7.32705 -0.008079 0.002222 -0.000131
9.30555 10.53825 4.67081 0.000634 -0.003783 0.002913
3.77527 11.03769 6.71926 0.005087 0.002836 -0.004080
12.14540 4.82650 12.13150 -0.001683 -0.005599 0.005762
12.53672 8.92491 10.06602 0.000856 -0.004544 0.004812
3.08727 6.18588 2.44967 -0.007558 0.002649 0.013087
3.34413 10.42280 0.58909 -0.002359 -0.003764 0.002108
12.29403 11.43095 12.63118 -0.002149 -0.005630 -0.010166
7.73532 1.02892 10.22808 0.001635 0.000140 0.009563
4.82734 3.82250 7.96622 -0.001694 0.000105 -0.002908
9.74818 5.73073 13.30916 0.008065 0.004498 0.005538
6.49588 8.41552 11.40920 -0.000174 0.004935 -0.012779
10.93855 2.75548 2.61678 0.002788 -0.000142 0.004649
11.95304 11.23086 5.03921 0.001256 0.005100 0.000865
1.54436 1.25739 4.58976 0.012803 0.003469 -0.005698
10.33863 13.27566 10.28808 0.001361 0.004084 -0.005392
2.27314 3.72153 11.00524 0.004300 -0.001782 -0.007098
1.23681 1.00458 10.85061 0.011645 -0.010915 0.003480
4.69230 4.39344 5.09028 -0.002591 -0.003918 0.000444
8.16244 7.41235 4.85907 -0.001460 0.002025 -0.003771
2.02278 8.02377 9.16391 -0.010189 0.002727 0.001614
5.92408 10.53746 9.38891 -0.003368 0.003489 -0.003254
6.19942 1.46805 3.14389 0.013587 -0.011251 0.005058
10.52456 5.62475 9.00377 -0.001466 -0.006976 -0.001605
13.03658 4.85348 5.19827 0.005515 -0.002221 -0.005184
8.77904 10.83754 6.94040 0.000587 -0.003384 -0.009072
10.23813 9.65598 2.71620 0.000469 -0.002621 -0.005607
1.35604 9.84989 11.91034 0.003505 -0.003383 0.004644
1.01667 5.21807 0.48841 -0.000745 0.003529 0.002005
5.23474 10.29685 2.41797 -0.004378 -0.001191 -0.001653
5.38740 11.55960 4.55076 -0.003555 -0.006006 -0.000331
2.19341 9.16760 6.18122 0.006859 0.005831 -0.003036
2.05218 7.89408 4.05003 -0.005985 0.002765 -0.000174
6.49259 11.49755 6.69970 -0.005142 0.007736 0.004019
7.52377 0.07876 7.71388 -0.007129 0.000078 0.003565
3.62099 1.72609 8.52020 0.003885 -0.007322 0.004560
2.58321 13.08515 7.51799 0.004117 -0.000740 0.000026
5.39054 6.18982 9.68017 0.004794 0.006179 -0.001738
8.91506 3.28362 11.90173 0.000687 -0.000599 0.002429
10.28379 7.68569 0.79463 -0.002402 0.001718 0.005871
12.04345 9.40622 0.85499 0.005725 -0.000028 0.003102
10.19512 11.43577 11.00927 0.009300 -0.003311 0.002823
8.44326 9.70490 10.91433 0.005604 0.000961 0.003112
1.28654 11.79377 0.10331 -0.005397 0.000904 0.004985
1.84297 12.47509 2.42745 -0.003499 -0.003998 0.001190
11.10693 13.01074 3.24128 -0.004205 0.001690 0.003744
10.55336 12.23204 0.96459 -0.002940 0.000985 -0.000521
1.50812 1.81114 7.62005 -0.001365 -0.002197 0.001208
10.91926 12.18043 7.69155 0.000743 0.000172 -0.001288
9.81156 1.09712 11.94247 0.000074 -0.001778 -0.000430
9.16884 1.86365 0.71854 0.004585 0.000310 -0.004600
13.29182 2.66340 1.64684 -0.010265 -0.001956 -0.006980
0.49061 1.84256 12.88758 -0.004267 0.000459 0.000054
8.97064 4.03505 1.17453 -0.001118 -0.001901 0.005709
7.04492 5.20562 2.20995 -0.003265 -0.003007 -0.006308
8.48629 4.13271 6.11612 -0.001664 -0.000427 -0.010744
10.39887 2.90336 5.07219 -0.006878 0.006688 -0.008357
7.25143 9.05330 7.21478 -0.005569 0.002861 -0.000531
3.12814 6.10992 7.14546 0.000860 -0.003992 -0.004304
1.11874 10.07545 9.28495 0.000079 0.001495 -0.004112
13.42955 12.07296 9.93231 0.006992 -0.000170 0.000011
3.58879 0.31064 11.56585 -0.009689 -0.004421 -0.006004
4.75077 11.59090 11.05890 -0.008259 0.000144 0.001118
13.25105 3.35954 11.22171 0.003134 0.000971 0.008706
11.51885 3.41912 9.44018 0.007213 -0.000710 -0.001256
1.17173 4.95475 6.89177 -0.002071 -0.001815 -0.007137
2.91745 4.36610 8.54460 0.008751 -0.002746 -0.009137
11.80590 7.24172 3.70630 -0.003131 -0.000819 0.004246
9.73266 8.37657 8.21392 -0.002039 -0.000226 0.001195
7.78990 10.59937 2.45865 0.000067 -0.001501 0.001055
6.36130 12.49212 1.73637 0.000784 -0.000512 -0.001036
7.84533 1.45812 5.00852 -0.001163 -0.004957 -0.004786
9.28666 12.96058 5.73743 -0.008192 -0.001773 -0.011149
4.00674 2.73382 3.03415 0.005714 -0.002726 -0.004055
2.82058 3.45619 0.95610 0.004215 -0.001688 0.001565
5.85667 1.52390 12.04793 -0.000697 -0.007366 -0.006107
7.06062 0.87216 0.62008 0.002674 -0.003871 -0.000596
11.26428 6.58472 10.34856 0.001743 -0.003876 0.001985
3.73109 2.85156 12.19527 0.001061 -0.001107 0.003075
-----------------------------------------------------------------------------------
total drift: -0.017034 -0.015399 0.020217
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4291916819 eV
energy without entropy= -1428.4761500612 energy(sigma->0) = -1428.44484448
d Force = 0.2732730E-03[ 0.210E-03, 0.336E-03] d Energy = 0.2750477E-03-0.177E-05
d Force = 0.2019364E+00[ 0.202E+00, 0.202E+00] d Ewald = 0.2019369E+00-0.516E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000275 1 .order -0.000273 -0.000336 -0.000210
(g-gl).g = 0.150E-02 g.g = 0.163E-02 gl.gl = 0.127E-02
g(Force) = 0.163E-02 g(Stress)= 0.000E+00 ortho =-0.153E-04
gamma = 1.18718
trial = 0.20887
opt step = 0.55766 (harmonic = 0.55766) maximal distance =0.00193835
next E = -1428.429365 (d E = -0.00045)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.6473138E-04 (-0.1419692E-01)
number of electron 692.0000016 magnetization
augmentation part 29.5157917 magnetization
free energy = -0.142842913308E+04 energy without entropy= -0.142847616176E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.2352776E-03 (-0.3049556E-03)
number of electron 692.0000016 magnetization
augmentation part 29.5156517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9861
0.9861
free energy = -0.142842936836E+04 energy without entropy= -0.142847643584E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1780873E-04 (-0.8766516E-05)
number of electron 692.0000016 magnetization
augmentation part 29.5156475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
0.9821 1.9708
free energy = -0.142842935055E+04 energy without entropy= -0.142847641738E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 4) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.1043867E-05 (-0.3709733E-05)
number of electron 692.0000016 magnetization
augmentation part 29.5156475 magnetization
free energy = -0.142842935159E+04 energy without entropy= -0.142847640957E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1028 2 -55.1910 3 -55.2089 4 -57.1255 5 -55.0485
6 -55.2582 7 -55.2737 8 -55.1584 9 -57.1977 10 -57.2209
11 -55.3219 12 -54.4004 13 -54.2838 14 -55.8362 15 -54.3392
16 -54.4534 17 -55.6449 18 -54.2238 19 -54.3197 20 -55.3594
21 -54.3771 22 -54.2105 23 -57.3759 24 -55.4866 25 -55.4829
26 -57.4224 27 -55.3881 28 -55.4950 29 -55.4586 30 -55.3068
31 -57.3505 32 -57.4022 33 -55.2736 34 -54.0762 35 -54.0309
36 -55.3934 37 -53.8463 38 -54.1075 39 -55.5300 40 -54.0985
41 -54.2669 42 -55.2142 43 -54.2254 44 -54.0805 45 -57.2678
46 -55.2936 47 -55.3725 48 -57.2567 49 -55.2387 50 -55.4474
51 -55.2148 52 -55.1620 53 -56.9049 54 -57.4630 55 -55.3321
56 -54.1571 57 -54.2483 58 -55.6548 59 -54.1364 60 -54.2318
61 -55.9356 62 -54.3363 63 -54.5134 64 -55.3577 65 -54.6248
66 -54.4689 67 -57.1765 68 -55.3482 69 -55.3509 70 -57.2376
71 -55.1960 72 -55.2971 73 -55.3399 74 -55.2712 75 -57.2824
76 -57.1314 77 -55.2708 78 -54.1370 79 -54.1910 80 -55.7187
81 -54.1009 82 -54.1516 83 -56.4206 84 -54.9921 85 -54.9796
86 -56.0053 87 -55.1479 88 -54.5904 89 -57.8310 90 -55.5590
91 -55.5681 92 -57.6838 93 -55.3758 94 -55.4021 95 -55.3814
96 -55.3615 97 -57.3054 98 -57.2520 99 -55.3990 100 -54.4965
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3868.93162 -87.62170 -2921.30247 -180.50984 2253.54403 1122.48410
Hartree 5942.95955 9542.59267 6538.38172 -319.84585 1151.74444 209.05569
E(xc) -2772.83546 -2775.01979 -2772.26066 1.09067 5.77358 4.89441
Local -10712.51699-18191.13710-12309.70879 529.49619 -3334.10018 -1251.30800
n-local -1260.11030 -1258.87827 -1258.62856 -8.26345 -0.07144 -5.10516
augment 137.03101 139.32429 140.79379 -0.42242 2.29169 0.20167
Kinetic 11610.75448 11712.13813 11660.67646 -20.31473 -80.53531 -76.08799
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8317814 -13.7842287 -17.2309630 1.2305723 -1.3531966 4.1347137
in kB -12.4052243 -9.0802057 -11.3507032 0.8106257 -0.8914031 2.7236962
external PRESSURE = -10.9453777 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.950E+01 0.598E+01 0.602E+02 0.497E-12 -.416E-12 0.142E-13 -.948E+01 -.595E+01 -.602E+02 -.224E-01 -.407E-01 0.841E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57735 5.94452 11.88423 0.008500 0.003835 0.009054
0.27939 6.63615 12.47926 -0.021747 -0.014781 -0.010163
0.37708 7.90618 11.89359 -0.002267 0.008070 -0.005479
12.76935 8.02421 10.86073 0.003264 -0.010660 0.008415
1.30906 8.84424 12.32291 -0.013447 -0.008177 -0.007134
2.12105 8.42701 13.37047 0.017170 0.006698 0.017800
2.03720 7.14709 0.46657 0.001657 -0.005071 0.009356
1.11907 6.20046 0.02808 0.006100 0.001715 0.007368
2.89003 7.11501 1.68221 -0.002674 -0.008167 0.010817
3.02450 9.25356 0.73628 -0.004294 -0.003403 -0.002017
3.65238 9.01198 3.10909 0.004266 -0.002297 -0.007026
4.59123 10.03159 3.25390 -0.006210 -0.006274 0.008220
4.67396 10.74358 4.45167 -0.003017 0.003863 0.013384
3.81308 10.41405 5.49723 0.000743 -0.003702 -0.008261
2.87667 9.38114 5.35905 0.007397 0.009784 -0.002214
2.79639 8.68100 4.16927 0.012178 0.012134 0.001045
4.46388 12.20618 7.02465 -0.008345 0.006373 -0.000443
5.85231 12.30351 7.05219 0.022451 0.006664 -0.001437
6.43964 0.02552 7.62889 -0.005843 -0.005794 0.001240
5.63361 1.03379 8.15919 -0.006453 -0.026760 -0.009101
4.24033 0.94221 8.08995 0.002814 0.006154 0.009200
3.66074 13.22687 7.52035 0.001572 0.008412 0.003872
7.17386 2.04951 9.87102 0.008354 -0.001422 0.009971
7.29627 3.42097 10.43766 -0.008252 -0.012572 -0.010480
6.34962 4.23850 9.81267 0.005089 0.023529 0.018348
5.67336 3.44406 8.76610 -0.001032 0.005445 0.004378
6.14539 5.57020 10.16199 -0.014371 -0.018495 -0.022984
7.00933 6.05043 11.13707 0.008933 0.011546 0.012093
7.97953 5.24158 11.73450 -0.011143 -0.032935 -0.017767
8.14544 3.89516 11.43069 0.014522 0.006579 0.018643
8.83297 6.09359 12.58753 0.012104 0.010987 0.007318
7.20481 7.44338 11.62043 0.006429 0.011301 -0.000993
9.27516 8.54560 12.55678 -0.007272 -0.004840 -0.003667
10.27370 8.48743 0.06417 -0.006498 -0.000924 -0.008052
11.27398 9.44928 0.08680 -0.010796 0.003468 -0.009527
11.25784 10.49353 12.63681 0.025881 0.018700 -0.006990
10.23025 10.59551 11.69942 0.000464 -0.009799 0.005791
9.23987 9.61947 11.65282 0.015566 0.001192 0.007315
12.61963 11.92421 0.41782 0.003881 0.005679 0.002522
0.48731 12.05150 0.79789 0.015157 -0.004325 -0.002495
0.80214 12.44289 2.10528 0.005009 0.000740 -0.000625
13.23941 12.73963 2.99487 0.005580 -0.001928 0.004462
11.90691 12.71955 2.56054 -0.004359 0.004367 0.003129
11.59203 12.29858 1.28551 0.005595 -0.002407 0.004162
12.56953 12.25954 5.28405 -0.005127 -0.005850 -0.000676
12.62093 12.97329 6.56492 -0.000775 -0.005122 -0.007520
0.21438 0.47839 6.50713 -0.005662 -0.001667 0.016919
0.70567 0.52810 5.08604 0.016108 0.008470 -0.006715
0.63633 1.15963 7.64588 0.011776 0.006443 -0.010961
13.33075 0.96111 8.79094 -0.004766 -0.001732 -0.010191
12.15798 0.21158 8.75767 0.004029 0.001334 -0.009342
11.78966 12.83900 7.66504 -0.002064 0.001927 0.006124
11.45652 0.32206 10.04769 0.001663 0.001076 0.005018
0.05649 1.48519 10.20653 -0.014572 0.024400 0.009453
11.92780 1.46421 12.21755 0.000267 -0.003364 -0.005665
10.57885 1.47035 12.61825 -0.005841 0.001642 0.002489
10.21565 1.91008 0.41925 -0.004638 -0.000987 -0.008403
11.18709 2.37870 1.30490 0.004709 -0.002573 -0.007824
12.53200 2.34740 0.92972 0.001391 0.000814 -0.004239
12.90350 1.88091 13.14256 -0.000261 0.005980 0.009893
9.78791 3.36803 3.05971 -0.006918 0.007127 0.005645
8.83704 4.00122 2.25194 0.005006 -0.006327 -0.003740
7.76406 4.67756 2.83737 0.004223 -0.002719 -0.008548
7.63099 4.72484 4.22262 0.000179 0.000076 0.001115
8.57906 4.07878 5.02843 0.009428 -0.006238 0.006207
9.64690 3.39933 4.45542 0.001409 -0.003384 -0.003739
5.38974 5.34260 5.37947 0.008329 0.002048 -0.006759
5.11429 6.47971 6.33037 0.004464 -0.001431 -0.003951
6.22375 7.33356 6.32542 -0.002407 0.007058 0.011512
7.16613 6.85125 5.29493 -0.003883 0.002906 0.002042
6.37537 8.40467 7.20260 0.003595 -0.013202 -0.016851
5.30950 8.60296 8.06745 -0.008755 0.008904 0.007828
4.15484 7.81874 8.02391 0.008195 -0.013273 -0.014377
4.02443 6.72521 7.16509 -0.012119 0.006088 0.014294
3.15816 8.43029 8.94650 -0.015530 -0.002514 -0.000817
5.11389 9.69441 9.05031 -0.004094 -0.002329 -0.003035
3.05461 10.71415 10.02822 -0.008329 0.009945 0.001730
1.69338 10.87379 9.74698 0.005105 0.007837 0.003198
1.02682 12.04382 10.09856 0.005393 0.002135 0.003930
1.73327 13.11746 10.64791 -0.000083 0.009236 0.005629
3.05960 12.91555 11.04443 -0.012423 -0.008232 -0.006056
3.71327 11.71650 10.76104 -0.006619 0.003980 -0.003365
1.50465 3.63387 10.04087 -0.002638 0.003350 -0.021144
0.10504 3.05997 10.21024 0.013394 -0.006025 -0.021019
12.57465 3.57973 9.22578 -0.009995 0.001238 -0.001022
12.96741 4.27473 8.13308 -0.004893 -0.005623 0.001480
0.90400 4.49075 7.84081 -0.002667 -0.004484 0.006233
1.86536 4.15540 8.73097 -0.003706 -0.007100 0.012918
11.07310 5.82728 7.92173 -0.005155 0.005416 0.005373
10.86092 6.94963 7.00507 -0.002405 0.007274 -0.005759
11.50195 6.66349 5.79079 -0.001921 0.001229 0.006514
12.29037 5.41941 5.97755 -0.007335 0.004505 -0.003865
11.37523 7.49040 4.67727 0.003816 0.005349 -0.008667
10.62171 8.63918 4.89724 0.009184 -0.012052 0.004661
10.10275 8.97039 6.15099 -0.000755 0.001510 -0.006008
10.17956 8.13235 7.25006 0.006127 -0.011800 0.015282
9.33052 10.22089 6.03193 -0.001737 -0.000223 0.006690
10.09341 9.62939 3.92341 -0.005685 -0.001800 0.014288
8.60907 11.65524 4.15280 -0.003408 0.005918 -0.004433
7.81211 11.53951 3.00980 0.000291 0.007882 0.004883
7.01713 12.60900 2.59731 0.003939 0.000816 0.005705
7.02296 0.39429 3.34138 0.006787 0.009540 0.020186
7.86059 0.52138 4.45545 -0.006031 0.000249 -0.009074
8.65551 12.86584 4.85593 0.001401 0.002936 0.001920
5.57589 1.74589 1.94061 0.006378 0.000119 0.000067
4.38863 2.47491 2.04563 -0.015216 0.006253 0.003137
3.73942 2.87246 0.87982 -0.000808 0.004267 -0.002771
4.25656 2.53813 13.09537 -0.014577 0.007638 -0.003611
5.44267 1.80930 13.01494 -0.005874 0.000729 0.002505
6.12249 1.42029 0.69729 0.002989 -0.004534 0.005459
12.04358 6.83698 10.96488 0.007982 0.010427 -0.002442
3.39797 8.43118 1.83554 -0.011349 -0.004147 -0.004794
6.19844 2.14220 8.84396 0.000143 0.010164 0.006367
8.40486 7.43166 12.37569 0.011250 0.014387 0.005587
13.41411 12.94905 4.39456 -0.002000 -0.000074 -0.005020
12.28585 1.05027 10.90040 0.005272 0.000672 -0.002572
6.70015 5.60042 4.87143 -0.017770 -0.007220 0.000219
3.75918 9.59349 9.49135 0.007015 0.001769 -0.001769
12.04181 4.99323 7.32681 -0.004119 -0.002378 0.004871
9.30548 10.53839 4.67107 -0.001930 0.002240 -0.008539
3.77546 11.03833 6.71901 -0.003152 -0.010487 0.000574
12.14491 4.82620 12.13195 -0.002005 -0.012954 0.005571
12.53684 8.92439 10.06635 -0.002112 0.009600 -0.006209
3.08649 6.18589 2.45054 -0.006423 0.008890 0.002679
3.34430 10.42240 0.58908 -0.001447 0.003009 0.000565
12.29489 11.43104 12.63134 -0.016041 -0.016773 -0.012123
7.73503 1.02882 10.22929 -0.002240 0.002706 0.001928
4.82797 3.82268 7.96653 -0.005410 -0.002360 -0.007416
9.74812 5.73125 13.30922 0.010145 0.001195 0.007876
6.49653 8.41602 11.40832 -0.001588 0.002432 -0.010226
10.93844 2.75540 2.61662 0.001034 0.001475 0.006707
11.95302 11.23111 5.03888 0.004703 0.008939 0.003506
1.54536 1.25700 4.58999 -0.005742 -0.007438 0.001794
10.33878 13.27605 10.28787 -0.009386 -0.001741 -0.004065
2.27364 3.72157 11.00437 0.010104 -0.001065 0.003213
1.23669 1.00458 10.85039 0.018190 -0.016169 0.005799
4.69207 4.39316 5.08983 -0.000107 -0.001765 0.002592
8.16180 7.41234 4.85871 0.013528 0.009049 -0.007163
2.02251 8.02363 9.16369 -0.005738 0.002691 0.001342
5.92347 10.53751 9.38857 0.006682 0.008670 -0.000748
6.19963 1.46824 3.14382 0.008561 -0.006179 0.000823
10.52433 5.62450 9.00358 -0.000380 -0.008148 -0.000495
13.03613 4.85356 5.19781 0.007290 -0.002290 -0.004557
8.77883 10.83759 6.94029 -0.006219 0.004556 0.004514
10.23808 9.65586 2.71640 0.000833 0.000162 -0.017398
1.35636 9.84931 11.91052 0.002951 0.002834 0.001087
1.01615 5.21790 0.48884 -0.001848 -0.003737 0.005391
5.23471 10.29670 2.41779 -0.004470 -0.002166 -0.002249
5.38773 11.55951 4.55055 -0.002990 -0.005539 -0.000897
2.19313 9.16821 6.18166 0.004592 0.004108 -0.001394
2.05170 7.89467 4.05035 -0.009210 -0.001717 -0.001846
6.49274 11.49786 6.69970 -0.007823 0.007808 0.004856
7.52400 0.07849 7.71459 -0.007839 -0.000154 0.002215
3.62100 1.72565 8.52130 0.004188 -0.009113 0.002131
2.58299 13.08528 7.51816 0.012408 -0.001672 0.000045
5.39139 6.19056 9.67983 0.010236 0.000567 0.002587
8.91477 3.28358 11.90254 -0.003516 0.003815 -0.000586
10.28360 7.68654 0.79490 -0.003173 -0.002072 0.007100
12.04382 9.40626 0.85546 0.003953 0.001109 0.000842
10.19633 11.43566 11.00881 0.009403 -0.001127 0.002136
8.44401 9.70518 10.91391 -0.000390 0.001211 -0.002708
1.28704 11.79373 0.10329 -0.007489 0.001170 0.005628
1.84351 12.47474 2.42751 -0.003712 -0.003758 0.000759
11.10747 13.01079 3.24111 -0.000904 0.000900 0.001728
10.55388 12.23225 0.96443 -0.004935 0.000946 -0.001241
1.50860 1.81091 7.62012 -0.006635 -0.006311 0.002177
10.91935 12.18077 7.69135 0.000231 -0.000609 -0.002074
9.81169 1.09684 11.94240 0.003241 -0.000237 0.001166
9.16882 1.86348 0.71821 0.003768 0.000066 -0.003748
13.29162 2.66356 1.64686 -0.007551 -0.001433 -0.004967
0.49081 1.84268 12.88770 -0.003443 0.000241 -0.000968
8.97062 4.03470 1.17415 -0.002467 -0.001062 0.006092
7.04484 5.20502 2.20945 -0.007200 0.000315 -0.007499
8.48602 4.13296 6.11596 -0.001467 -0.000095 -0.013534
10.39874 2.90385 5.07208 -0.005018 0.005201 -0.006740
7.25088 9.05350 7.21456 -0.004577 0.003681 0.000216
3.12813 6.10948 7.14494 -0.000160 -0.003167 -0.003136
1.11858 10.07592 9.28467 -0.005204 -0.008812 -0.008829
13.42915 12.07308 9.93207 0.007365 -0.000226 0.000000
3.58862 0.31026 11.56609 -0.007104 0.001051 -0.003020
4.75038 11.59062 11.05940 -0.000743 -0.001724 0.003195
13.25169 3.35961 11.22149 0.000130 0.001409 0.013987
11.51895 3.41904 9.44032 0.008843 0.000527 -0.002063
1.17132 4.95405 6.89119 -0.000014 0.002945 -0.016138
2.91747 4.36539 8.54340 0.007806 -0.002880 -0.009072
11.80536 7.24142 3.70633 -0.004695 0.001106 0.007554
9.73234 8.37648 8.21408 -0.000353 -0.000501 -0.003805
7.78949 10.59995 2.45888 0.001012 -0.009994 -0.002232
6.36095 12.49234 1.73611 0.003817 -0.000659 0.003150
7.84519 1.45831 5.00851 -0.001568 -0.007211 -0.006721
9.28658 12.96091 5.73776 -0.007928 -0.001342 -0.010444
4.00728 2.73405 3.03445 0.004358 -0.001448 -0.002199
2.82072 3.45641 0.95649 0.006263 -0.003151 0.001860
5.85611 1.52327 12.04799 -0.001752 -0.006104 -0.004530
7.06026 0.87202 0.62012 0.001998 -0.003092 -0.000787
11.26407 6.58432 10.34862 0.006395 -0.002445 0.005656
3.73076 2.85141 12.19534 0.003084 -0.002854 0.009657
-----------------------------------------------------------------------------------
total drift: -0.004197 -0.008990 0.021727
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4293515918 eV
energy without entropy= -1428.4764095726 energy(sigma->0) = -1428.44503759
d Force = 0.1320845E-03[-0.870E-04, 0.351E-03] d Energy = 0.1599098E-03-0.278E-04
d Force = 0.3369678E+00[ 0.337E+00, 0.337E+00] d Ewald = 0.3369678E+00-0.591E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1513080E-03 (-0.7291076E-02)
number of electron 692.0000016 magnetization
augmentation part 29.5156857 magnetization
free energy = -0.142842950186E+04 energy without entropy= -0.142847658773E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1269429E-03 (-0.1592175E-03)
number of electron 692.0000016 magnetization
augmentation part 29.5155212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9281
0.9281
free energy = -0.142842962880E+04 energy without entropy= -0.142847675103E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) : 0.9206226E-05 (-0.3959959E-05)
number of electron 692.0000016 magnetization
augmentation part 29.5155212 magnetization
free energy = -0.142842961959E+04 energy without entropy= -0.142847676293E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1034 2 -55.1917 3 -55.2091 4 -57.1246 5 -55.0484
6 -55.2585 7 -55.2742 8 -55.1595 9 -57.1984 10 -57.2204
11 -55.3212 12 -54.3998 13 -54.2832 14 -55.8359 15 -54.3389
16 -54.4528 17 -55.6453 18 -54.2233 19 -54.3194 20 -55.3589
21 -54.3769 22 -54.2103 23 -57.3762 24 -55.4864 25 -55.4825
26 -57.4221 27 -55.3876 28 -55.4945 29 -55.4584 30 -55.3068
31 -57.3507 32 -57.4019 33 -55.2734 34 -54.0758 35 -54.0311
36 -55.3933 37 -53.8461 38 -54.1074 39 -55.5306 40 -54.0997
41 -54.2680 42 -55.2147 43 -54.2253 44 -54.0807 45 -57.2677
46 -55.2933 47 -55.3724 48 -57.2568 49 -55.2388 50 -55.4475
51 -55.2147 52 -55.1618 53 -56.9053 54 -57.4632 55 -55.3324
56 -54.1571 57 -54.2484 58 -55.6547 59 -54.1364 60 -54.2324
61 -55.9354 62 -54.3369 63 -54.5140 64 -55.3582 65 -54.6247
66 -54.4685 67 -57.1768 68 -55.3482 69 -55.3503 70 -57.2375
71 -55.1956 72 -55.2971 73 -55.3401 74 -55.2713 75 -57.2823
76 -57.1302 77 -55.2700 78 -54.1370 79 -54.1910 80 -55.7184
81 -54.1004 82 -54.1514 83 -56.4208 84 -54.9931 85 -54.9798
86 -56.0057 87 -55.1486 88 -54.5915 89 -57.8307 90 -55.5590
91 -55.5683 92 -57.6836 93 -55.3754 94 -55.4018 95 -55.3817
96 -55.3617 97 -57.3062 98 -57.2509 99 -55.3985 100 -54.4957
101 -54.3814 102 -55.8125 103 -54.2620 104 -54.4746 105 -55.4089
106 -53.7354 107 -53.8024 108 -53.6019 109 -53.9291 110 -53.9982
111 -70.2277 112 -70.5706 113 -70.8608 114 -70.8180 115 -70.6467
116 -70.5325 117 -70.5514 118 -70.6520 119 -71.1512 120 -70.7565
121 -77.2341 122 -75.7960 123 -75.7706 124 -75.9021 125 -75.9594
126 -76.8218 127 -76.0509 128 -76.1422 129 -76.0951 130 -76.1068
131 -77.2577 132 -76.0471 133 -75.8920 134 -75.4880 135 -75.7300
136 -77.1704 137 -75.8099 138 -75.9752 139 -75.9706 140 -75.8404
141 -77.0770 142 -76.6581 143 -76.4077 144 -76.0228 145 -75.9428
146 -37.9116 147 -38.0724 148 -37.5830 149 -37.5940 150 -37.7198
151 -37.7326 152 -37.4483 153 -37.4655 154 -37.7206 155 -37.6154
156 -38.3635 157 -38.1676 158 -37.2358 159 -37.3718 160 -36.9296
161 -37.2483 162 -37.2900 163 -37.3809 164 -37.5334 165 -37.3957
166 -38.2463 167 -38.0794 168 -37.1918 169 -37.6756 170 -37.3708
171 -37.3985 172 -37.5742 173 -37.6815 174 -37.9909 175 -37.8243
176 -38.1412 177 -38.2261 178 -37.2407 179 -37.6452 180 -37.3354
181 -37.1629 182 -37.8383 183 -38.0634 184 -38.1522 185 -37.7145
186 -38.2887 187 -38.3275 188 -37.6606 189 -37.6953 190 -37.5475
191 -37.7697 192 -36.8246 193 -36.9968 194 -37.2878 195 -37.5290
196 -39.8048 197 -36.7666
E-fermi : -0.3374 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9511 2.00000
2 -22.6577 2.00000
3 -22.6337 2.00000
4 -22.5810 2.00000
5 -22.5784 2.00000
6 -22.5296 2.00000
7 -22.5092 2.00000
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94 -11.6932 2.00000
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98 -11.4064 2.00000
99 -11.2734 2.00000
100 -11.1622 2.00000
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103 -10.9957 2.00000
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105 -10.9327 2.00000
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107 -10.7904 2.00000
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111 -10.5005 2.00000
112 -10.4805 2.00000
113 -10.3727 2.00000
114 -10.3306 2.00000
115 -10.2885 2.00000
116 -10.2283 2.00000
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118 -10.1584 2.00000
119 -10.1326 2.00000
120 -10.0577 2.00000
121 -10.0061 2.00000
122 -9.9596 2.00000
123 -9.8731 2.00000
124 -9.7513 2.00000
125 -9.6653 2.00000
126 -9.5269 2.00000
127 -9.4239 2.00000
128 -9.3712 2.00000
129 -9.2801 2.00000
130 -9.1705 2.00000
131 -9.1327 2.00000
132 -9.0686 2.00000
133 -9.0569 2.00000
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136 -8.8120 2.00000
137 -8.7706 2.00000
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140 -8.6600 2.00000
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142 -8.4228 2.00000
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144 -8.3072 2.00000
145 -8.2363 2.00000
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149 -7.9718 2.00000
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154 -7.7380 2.00000
155 -7.6713 2.00000
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158 -7.5252 2.00000
159 -7.4842 2.00000
160 -7.3798 2.00000
161 -7.3452 2.00000
162 -7.2997 2.00000
163 -7.2557 2.00000
164 -7.1693 2.00000
165 -7.1468 2.00000
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167 -7.0935 2.00000
168 -7.0763 2.00000
169 -7.0696 2.00000
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200 -6.2453 2.00000
201 -6.2262 2.00000
202 -6.1819 2.00000
203 -6.1457 2.00000
204 -6.1320 2.00000
205 -6.1006 2.00000
206 -6.0735 2.00000
207 -6.0625 2.00000
208 -6.0560 2.00000
209 -6.0060 2.00000
210 -5.9800 2.00000
211 -5.9609 2.00000
212 -5.9485 2.00000
213 -5.9045 2.00000
214 -5.8953 2.00000
215 -5.8693 2.00000
216 -5.8617 2.00000
217 -5.8445 2.00000
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219 -5.8073 2.00000
220 -5.7779 2.00000
221 -5.7528 2.00000
222 -5.7249 2.00000
223 -5.7061 2.00000
224 -5.6616 2.00000
225 -5.6416 2.00000
226 -5.6325 2.00000
227 -5.5914 2.00000
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229 -5.5278 2.00000
230 -5.5010 2.00000
231 -5.4875 2.00000
232 -5.4700 2.00000
233 -5.4621 2.00000
234 -5.4135 2.00000
235 -5.4055 2.00000
236 -5.3525 2.00000
237 -5.3257 2.00000
238 -5.3075 2.00000
239 -5.2790 2.00000
240 -5.2554 2.00000
241 -5.2350 2.00000
242 -5.2078 2.00000
243 -5.1857 2.00000
244 -5.1554 2.00000
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247 -5.0717 2.00000
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249 -5.0437 2.00000
250 -5.0297 2.00000
251 -5.0097 2.00000
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253 -4.9298 2.00000
254 -4.9166 2.00000
255 -4.8864 2.00000
256 -4.8649 2.00000
257 -4.8013 2.00000
258 -4.7896 2.00000
259 -4.7715 2.00000
260 -4.7369 2.00000
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262 -4.6809 2.00000
263 -4.6467 2.00000
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266 -4.5148 2.00000
267 -4.4407 2.00000
268 -4.3483 2.00000
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270 -4.2717 2.00000
271 -4.2494 2.00000
272 -4.0989 2.00000
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275 -4.0361 2.00000
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278 -3.8177 2.00000
279 -3.7647 2.00000
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282 -3.5160 2.00000
283 -3.4134 2.00000
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287 -3.2143 2.00000
288 -3.0943 2.00000
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300 -2.6354 2.00000
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342 -0.8494 2.00176
343 -0.6787 2.03654
344 -0.5953 2.06973
345 -0.4965 1.97780
346 -0.4758 1.91418
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348 0.6395 -0.00000
349 0.8335 -0.00000
350 0.8925 -0.00000
351 1.0714 -0.00000
352 1.1903 -0.00000
353 1.6530 -0.00000
354 1.6766 -0.00000
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356 1.8445 -0.00000
357 1.8940 -0.00000
358 1.9643 -0.00000
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396 4.9943 0.00000
397 5.0159 0.00000
398 5.0384 0.00000
399 5.0585 0.00000
400 5.0826 0.00000
401 5.1067 0.00000
402 5.1529 0.00000
403 5.1615 0.00000
404 5.1912 0.00000
405 5.2764 0.00000
406 5.3085 0.00000
407 5.4401 0.00000
408 5.4869 0.00000
409 5.5328 0.00000
410 5.5911 0.00000
411 5.6749 0.00000
412 5.7424 0.00000
413 5.7725 0.00000
414 5.8641 0.00000
415 5.9471 0.00000
416 6.0145 0.00000
417 6.0629 0.00000
418 6.1555 0.00000
419 6.2120 0.00000
420 6.2437 0.00000
421 6.2894 0.00000
422 6.3474 0.00000
423 6.3968 0.00000
424 6.4290 0.00000
425 6.4441 0.00000
426 6.5002 0.00000
427 6.5827 0.00000
428 6.6340 0.00000
429 6.6608 0.00000
430 6.7427 0.00000
431 6.7742 0.00000
432 6.7920 0.00000
433 6.8008 0.00000
434 6.8582 0.00000
435 6.8648 0.00000
436 6.9216 0.00000
437 6.9493 0.00000
438 6.9816 0.00000
439 7.0048 0.00000
440 7.0499 0.00000
441 7.0734 0.00000
442 7.0966 0.00000
443 7.1425 0.00000
444 7.2036 0.00000
445 7.2054 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.004 8.418 -0.008 0.005
-0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.004 0.002 -4.287 0.005 -0.004 8.393
0.004 0.006 8.418 -0.008 0.005 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011
0.011 0.015 0.005 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.121 -4.355 -0.450 -0.030 -0.319 -0.105 -0.003 -0.071
-4.355 2.231 0.284 0.051 0.244 0.067 0.003 0.046
-0.450 0.284 1.880 -0.203 0.251 0.203 -0.040 0.036
-0.030 0.051 -0.203 1.399 0.205 -0.040 0.119 0.027
-0.319 0.244 0.251 0.205 1.532 0.035 0.027 0.131
-0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.040 0.119 0.027 -0.007 0.011 0.003
-0.071 0.046 0.036 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3869.04083 -88.57383 -2920.78833 -179.88110 2253.42946 1122.75284
Hartree 5942.89532 9541.77185 6538.73838 -319.56460 1151.60760 209.27149
E(xc) -2772.83515 -2775.02007 -2772.25766 1.09256 5.77367 4.89479
Local -10712.34741-18189.35706-12310.60818 528.61711 -3333.81297 -1251.79172
n-local -1260.10472 -1258.87701 -1258.62503 -8.26755 -0.06659 -5.09690
augment 137.02820 139.32253 140.79363 -0.42197 2.29057 0.20082
Kinetic 11610.73309 11712.14725 11660.64131 -20.35398 -80.57094 -76.11421
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8539671 -13.7687916 -17.2883530 1.2204639 -1.3491898 4.1171037
in kB -12.4198389 -9.0700367 -11.3885082 0.8039669 -0.8887636 2.7120958
external PRESSURE = -10.9594612 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.939E+01 0.595E+01 0.602E+02 -.419E-12 -.155E-11 0.117E-12 -.943E+01 -.597E+01 -.602E+02 0.190E-01 0.747E-02 0.379E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57721 5.94421 11.88458 0.001111 -0.001105 0.006088
0.27911 6.63581 12.47953 -0.016203 -0.011520 -0.005999
0.37699 7.90594 11.89375 -0.004092 -0.000254 -0.003432
12.76942 8.02390 10.86097 -0.000891 -0.004157 0.001085
1.30895 8.84389 12.32287 -0.002208 -0.009065 0.004451
2.12112 8.42674 13.37070 0.008935 0.003722 0.011208
2.03704 7.14683 0.46697 -0.000076 -0.001711 0.006516
1.11880 6.20020 0.02849 0.003273 0.006897 0.004555
2.88972 7.11482 1.68259 -0.001288 0.000393 0.012504
3.02459 9.25334 0.73637 -0.003953 -0.004265 0.000291
3.65227 9.01191 3.10905 0.006017 0.002562 0.004013
4.59118 10.03144 3.25388 -0.001226 -0.001565 0.009045
4.67414 10.74360 4.45167 -0.008589 -0.003423 0.011082
3.81321 10.41419 5.49733 0.000368 -0.005633 -0.013135
2.87657 9.38136 5.35936 0.012217 0.010724 -0.011090
2.79632 8.68127 4.16939 0.005074 0.008465 0.006189
4.46383 12.20629 7.02461 0.002081 0.008318 0.000567
5.85241 12.30359 7.05232 0.014142 0.010631 -0.000610
6.43973 0.02550 7.62914 -0.005872 -0.005353 0.002009
5.63369 1.03378 8.15943 -0.007076 -0.022779 -0.005214
4.24039 0.94214 8.09038 0.005834 0.000552 0.007230
3.66079 13.22678 7.52056 -0.000750 0.014993 0.006626
7.17376 2.04933 9.87151 0.008219 0.009498 0.013614
7.29620 3.42098 10.43804 -0.000706 -0.009157 -0.000763
6.34980 4.23859 9.81290 0.005330 0.018224 0.016259
5.67368 3.44406 8.76636 -0.005688 0.011203 0.001715
6.14562 5.57025 10.16188 -0.008484 -0.007197 -0.013930
7.00946 6.05067 11.13727 0.004313 0.005965 0.003696
7.97951 5.24167 11.73477 -0.010537 -0.022102 -0.013055
8.14547 3.89542 11.43129 0.004659 -0.006361 0.006741
8.83302 6.09385 12.58761 0.015176 0.012813 0.008804
7.20514 7.44375 11.62015 0.006548 0.011664 -0.000302
9.27551 8.54597 12.55655 -0.008749 -0.008512 -0.002738
10.27381 8.48778 0.06412 -0.006317 -0.003383 -0.004710
11.27419 9.44941 0.08687 -0.003853 0.006562 -0.005060
11.25829 10.49367 12.63680 0.024169 0.012014 -0.005582
10.23081 10.59542 11.69922 0.008615 -0.000162 0.002888
9.24040 9.61970 11.65252 0.011599 -0.002313 0.005268
12.62009 11.92432 0.41798 0.002759 0.001765 -0.006953
0.48779 12.05152 0.79786 0.009217 -0.003480 0.000617
0.80259 12.44281 2.10521 0.004648 0.002275 0.002415
13.23986 12.73964 2.99474 0.003375 -0.002014 0.007385
11.90731 12.71965 2.56041 -0.003439 0.005796 0.006078
11.59240 12.29872 1.28542 0.004799 -0.002463 0.003219
12.56966 12.25954 5.28397 0.000765 0.003647 -0.000597
12.62110 12.97332 6.56475 -0.004745 -0.004307 0.000528
0.21451 0.47837 6.50722 -0.000324 -0.002184 0.008153
0.70610 0.52801 5.08605 0.010695 0.003065 -0.001106
0.63665 1.15951 7.64587 0.006436 0.004055 -0.008817
13.33081 0.96106 8.79073 -0.000928 0.005065 -0.003079
12.15800 0.21178 8.75749 0.002478 0.001030 -0.007185
11.78973 12.83920 7.66494 -0.001618 0.000383 0.001264
11.45657 0.32231 10.04759 -0.001880 -0.001921 0.000161
0.05645 1.48548 10.20648 -0.009449 0.009656 0.003647
11.92790 1.46423 12.21748 0.000462 -0.002079 -0.002219
10.57893 1.47031 12.61822 -0.004693 -0.000683 -0.002653
10.21560 1.90997 0.41907 0.000979 0.001364 -0.004150
11.18710 2.37864 1.30472 0.000977 -0.001546 -0.003421
12.53205 2.34742 0.92966 -0.003980 0.001199 -0.003167
12.90363 1.88102 13.14263 -0.002621 0.002299 0.001119
9.78772 3.36805 3.05961 -0.002021 0.004522 0.002084
8.83691 4.00104 2.25163 0.005224 -0.007430 0.001653
7.76395 4.67733 2.83705 0.001787 -0.002170 -0.005905
7.63086 4.72472 4.22237 -0.000113 0.001793 0.000418
8.57900 4.07883 5.02834 0.004370 -0.003429 -0.000807
9.64681 3.39947 4.45530 -0.000800 -0.001880 -0.005790
5.38956 5.34248 5.37913 0.004223 0.003394 -0.004673
5.11404 6.47973 6.33012 0.002831 -0.003022 -0.004553
6.22344 7.33363 6.32521 -0.002071 0.002474 0.005984
7.16577 6.85118 5.29459 0.003688 0.012628 0.001765
6.37505 8.40467 7.20238 0.003044 -0.010074 -0.014821
5.30926 8.60292 8.06737 -0.006346 0.005171 0.002176
4.15470 7.81853 8.02367 0.002287 -0.005215 -0.004755
4.02416 6.72516 7.16500 -0.006703 0.000216 0.005323
3.15790 8.43008 8.94637 -0.010646 0.002769 0.000494
5.11371 9.69430 9.05009 -0.007663 0.004632 0.003454
3.05429 10.71415 10.02841 -0.000692 0.004149 -0.000064
1.69320 10.87387 9.74698 0.002770 0.004922 0.000971
1.02658 12.04379 10.09848 0.008346 0.006785 0.006262
1.73322 13.11740 10.64791 -0.005900 0.004633 0.002910
3.05940 12.91533 11.04455 -0.009967 -0.006687 -0.003575
3.71309 11.71632 10.76135 -0.010852 0.002095 -0.004684
1.50482 3.63377 10.04037 0.003848 0.001434 -0.014019
0.10531 3.05985 10.20993 0.007538 0.000497 -0.009276
12.57461 3.57975 9.22576 -0.001186 0.000346 -0.001265
12.96747 4.27456 8.13302 -0.014370 -0.000812 -0.003840
0.90384 4.49047 7.84040 0.000523 -0.006708 0.005316
1.86530 4.15498 8.73042 0.005435 -0.004945 0.008152
11.07295 5.82715 7.92170 -0.002952 0.008237 -0.000442
10.86076 6.94972 7.00497 -0.002461 0.001102 0.002306
11.50175 6.66354 5.79081 -0.001163 0.001157 0.003097
12.29016 5.41952 5.97734 -0.001807 -0.002902 -0.004412
11.37497 7.49041 4.67729 0.004056 0.003116 -0.006436
10.62160 8.63914 4.89736 0.004265 -0.005092 0.003245
10.10254 8.97048 6.15106 0.001286 -0.003342 -0.001738
10.17938 8.13235 7.25016 0.005167 -0.009151 0.011295
9.33038 10.22095 6.03211 -0.000340 -0.001117 -0.001096
10.09328 9.62946 3.92360 -0.003230 -0.002375 -0.002139
8.60901 11.65560 4.15294 -0.001182 0.000850 -0.004314
7.81192 11.53984 3.00992 0.002465 0.003649 0.005100
7.01698 12.60914 2.59728 0.002788 0.005492 0.006363
7.02304 0.39455 3.34147 0.002505 -0.000437 0.008260
7.86050 0.52145 4.45534 0.000991 0.004919 0.002219
8.65553 12.86609 4.85617 -0.004045 0.000735 -0.006149
5.57587 1.74604 1.94054 0.007786 0.000072 0.008459
4.38864 2.47521 2.04583 -0.005304 0.000260 0.000054
3.73950 2.87255 0.88010 -0.006597 0.007914 -0.006809
4.25623 2.53809 13.09550 -0.007850 0.003526 0.000378
5.44232 1.80913 13.01502 -0.005057 -0.001135 -0.001434
6.12232 1.42026 0.69734 0.001546 -0.004693 0.002084
12.04355 6.83682 10.96504 0.005273 0.001262 -0.000031
3.39797 8.43113 1.83588 -0.016725 -0.012033 -0.017255
6.19862 2.14233 8.84436 -0.002944 -0.003290 0.000535
8.40515 7.43208 12.37548 0.009503 0.010285 0.004187
13.41443 12.94903 4.39458 -0.000173 -0.000186 -0.009849
12.28584 1.05031 10.90025 0.009824 0.006471 0.002664
6.69990 5.60047 4.87107 -0.017494 -0.012547 -0.002559
3.75899 9.59338 9.49141 0.004823 -0.001934 -0.004507
12.04172 4.99318 7.32670 -0.002120 -0.002827 0.004014
9.30541 10.53851 4.67116 -0.002526 0.004082 -0.009366
3.77556 11.03865 6.71884 -0.005859 -0.012798 0.003136
12.14456 4.82584 12.13233 0.001568 -0.002092 0.003743
12.53690 8.92414 10.06651 -0.000598 0.005818 -0.003214
3.08587 6.18599 2.45117 -0.008239 0.004745 0.007852
3.34440 10.42216 0.58907 -0.000168 0.003749 -0.000358
12.29531 11.43091 12.63132 -0.010764 -0.010629 -0.006687
7.73481 1.02878 10.23015 -0.003182 -0.001038 0.003644
4.82835 3.82277 7.96667 -0.002920 -0.002896 -0.006821
9.74819 5.73162 13.30934 0.008481 0.002420 0.007518
6.49696 8.41638 11.40759 0.001636 0.002458 -0.011759
10.93838 2.75536 2.61658 0.000188 0.001319 0.004126
11.95306 11.23139 5.03869 -0.001402 -0.000602 0.000704
1.54599 1.25665 4.59017 0.000311 -0.005658 0.000074
10.33878 13.27629 10.28768 -0.009233 -0.000791 -0.003927
2.27410 3.72158 11.00380 0.004864 -0.002062 -0.002967
1.23681 1.00441 10.85031 0.012792 -0.007535 0.005837
4.69190 4.39294 5.08954 0.003393 0.002748 0.002799
8.16151 7.41244 4.85839 0.005994 0.005549 -0.006291
2.02225 8.02356 9.16356 -0.006872 0.001223 0.000257
5.92312 10.53765 9.38832 0.005187 0.006750 -0.003761
6.19987 1.46830 3.14378 0.002156 0.002651 -0.002211
10.52416 5.62423 9.00344 -0.002429 -0.008454 0.002332
13.03590 4.85359 5.19744 0.000441 0.002693 0.000468
8.77863 10.83768 6.94026 -0.008080 0.006246 0.008359
10.23805 9.65577 2.71636 -0.001790 0.000444 -0.001029
1.35661 9.84894 11.91065 0.001801 0.004568 -0.001195
1.01578 5.21774 0.48919 -0.001927 -0.006382 0.007371
5.23465 10.29657 2.41764 -0.006040 -0.003226 0.000377
5.38793 11.55938 4.55040 -0.000766 -0.002994 -0.000494
2.19299 9.16867 6.18196 0.004010 0.003584 -0.001267
2.05126 7.89506 4.05056 -0.005625 0.001517 -0.001746
6.49276 11.49817 6.69976 -0.004515 0.003054 0.003170
7.52407 0.07829 7.71510 -0.007422 0.000303 0.001903
3.62105 1.72525 8.52208 0.002688 -0.006240 0.003216
2.58297 13.08535 7.51828 0.014381 -0.002206 0.000583
5.39209 6.19109 9.67962 0.009145 -0.001304 0.001209
8.91453 3.28359 11.90310 -0.001294 0.004121 0.001318
10.28344 7.68710 0.79516 -0.003524 -0.001507 0.005404
12.04412 9.40629 0.85579 -0.002060 0.001675 -0.004783
10.19727 11.43558 11.00851 0.008854 -0.002611 0.002915
8.44453 9.70539 10.91359 0.000719 0.001443 -0.002771
1.28730 11.79371 0.10334 -0.002712 -0.000418 0.001668
1.84384 12.47446 2.42755 -0.001284 -0.003471 0.001142
11.10782 13.01083 3.24101 0.000122 0.001133 0.001447
10.55419 12.23241 0.96430 -0.002590 0.000936 -0.000931
1.50887 1.81069 7.62020 -0.003713 -0.004756 0.001870
10.91942 12.18100 7.69120 -0.000511 -0.000922 -0.001813
9.81181 1.09665 11.94237 0.003941 0.000218 0.001231
9.16885 1.86337 0.71795 0.001026 -0.000164 -0.002604
13.29139 2.66365 1.64683 -0.003696 -0.000164 -0.001876
0.49091 1.84276 12.88778 -0.002315 0.000468 -0.001089
8.97058 4.03444 1.17395 -0.002283 -0.001043 0.002982
7.04470 5.20461 2.20901 -0.007417 0.000612 -0.006829
8.48581 4.13314 6.11570 -0.001124 -0.000040 -0.008770
10.39859 2.90425 5.07193 -0.000758 0.002315 -0.004066
7.25044 9.05369 7.21441 -0.004231 0.003085 -0.000499
3.12813 6.10915 7.14455 -0.002332 -0.002376 -0.001473
1.11841 10.07615 9.28438 -0.004487 -0.009103 -0.008227
13.42895 12.07316 9.93190 0.007479 -0.000242 -0.000013
3.58842 0.31001 11.56621 -0.006935 0.001807 -0.002449
4.75009 11.59041 11.05978 0.001476 -0.002487 0.003951
13.25213 3.35968 11.22149 0.002181 0.000054 0.007201
11.51911 3.41898 9.44039 0.003614 0.000214 -0.001001
1.17103 4.95360 6.89061 -0.000289 0.002124 -0.014764
2.91756 4.36486 8.54247 0.001923 -0.004671 -0.007479
11.80493 7.24122 3.70643 -0.003550 0.001291 0.004374
9.73211 8.37641 8.21416 -0.000317 -0.000757 -0.003282
7.78921 10.60025 2.45901 0.001786 -0.010099 -0.001297
6.36074 12.49249 1.73596 0.006343 -0.000169 0.006982
7.84508 1.45837 5.00843 -0.001796 -0.006867 -0.006919
9.28644 12.96112 5.73788 -0.004734 -0.000093 -0.005558
4.00771 2.73419 3.03464 0.001329 0.001018 0.002570
2.82088 3.45653 0.95678 0.004771 -0.002013 0.002178
5.85570 1.52277 12.04797 -0.003988 -0.004573 -0.000541
7.06003 0.87189 0.62015 0.002052 -0.002934 -0.000860
11.26400 6.58402 10.34872 0.009162 -0.000686 0.007403
3.73056 2.85128 12.19550 0.000033 -0.001542 0.007580
-----------------------------------------------------------------------------------
total drift: -0.016543 -0.012723 0.016358
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4296195925 eV
energy without entropy= -1428.4767629280 energy(sigma->0) = -1428.44533404
d Force = 0.2503038E-03[ 0.193E-03, 0.307E-03] d Energy = 0.2680008E-03-0.177E-04
d Force = 0.5472098E+00[ 0.547E+00, 0.547E+00] d Ewald = 0.5472098E+00-0.415E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000268 1 .order -0.000250 -0.000307 -0.000193
(g-gl).g = 0.172E-02 g.g = 0.161E-02 gl.gl = 0.163E-02
g(Force) = 0.161E-02 g(Stress)= 0.000E+00 ortho =-0.249E-03
gamma = 1.05717
trial = 0.22879
opt step = 0.61627 (harmonic = 0.61627) maximal distance =0.00254408
next E = -1428.429766 (d E = -0.00041)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.2132912E-03 (-0.2067838E-01)
number of electron 692.0000016 magnetization
augmentation part 29.5154920 magnetization
free energy = -0.142842941551E+04 energy without entropy= -0.142847662357E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.3379582E-03 (-0.4378678E-03)
number of electron 692.0000016 magnetization
augmentation part 29.5152823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9642
0.9642
free energy = -0.142842975347E+04 energy without entropy= -0.142847702222E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) : 0.2436696E-04 (-0.1213056E-04)
number of electron 692.0000016 magnetization
augmentation part 29.5151936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4853
0.9657 2.0048
free energy = -0.142842972910E+04 energy without entropy= -0.142847704057E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 4) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) :-0.2118286E-05 (-0.6209938E-05)
number of electron 692.0000016 magnetization
augmentation part 29.5151936 magnetization
free energy = -0.142842973122E+04 energy without entropy= -0.142847704857E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1042 2 -55.1934 3 -55.2107 4 -57.1249 5 -55.0503
6 -55.2607 7 -55.2757 8 -55.1603 9 -57.1986 10 -57.2210
11 -55.3198 12 -54.3988 13 -54.2821 14 -55.8352 15 -54.3381
16 -54.4522 17 -55.6449 18 -54.2223 19 -54.3190 20 -55.3589
21 -54.3768 22 -54.2095 23 -57.3762 24 -55.4857 25 -55.4815
26 -57.4219 27 -55.3873 28 -55.4945 29 -55.4580 30 -55.3062
31 -57.3506 32 -57.4012 33 -55.2729 34 -54.0753 35 -54.0307
36 -55.3933 37 -53.8455 38 -54.1068 39 -55.5316 40 -54.0998
41 -54.2679 42 -55.2157 43 -54.2268 44 -54.0827 45 -57.2679
46 -55.2929 47 -55.3716 48 -57.2561 49 -55.2375 50 -55.4469
51 -55.2140 52 -55.1617 53 -56.9058 54 -57.4639 55 -55.3334
56 -54.1572 57 -54.2487 58 -55.6551 59 -54.1366 60 -54.2332
61 -55.9354 62 -54.3366 63 -54.5141 64 -55.3588 65 -54.6251
66 -54.4687 67 -57.1773 68 -55.3478 69 -55.3500 70 -57.2378
71 -55.1956 72 -55.2969 73 -55.3394 74 -55.2700 75 -57.2809
76 -57.1290 77 -55.2681 78 -54.1350 79 -54.1889 80 -55.7167
81 -54.0983 82 -54.1499 83 -56.4221 84 -54.9956 85 -54.9812
86 -56.0065 87 -55.1493 88 -54.5918 89 -57.8313 90 -55.5591
91 -55.5683 92 -57.6841 93 -55.3751 94 -55.4020 95 -55.3821
96 -55.3617 97 -57.3063 98 -57.2508 99 -55.3983 100 -54.4956
101 -54.3811 102 -55.8118 103 -54.2606 104 -54.4741 105 -55.4093
106 -53.7356 107 -53.8029 108 -53.6027 109 -53.9303 110 -53.9991
111 -70.2286 112 -70.5701 113 -70.8614 114 -70.8176 115 -70.6457
116 -70.5341 117 -70.5524 118 -70.6494 119 -71.1511 120 -70.7566
121 -77.2353 122 -75.7948 123 -75.7705 124 -75.9025 125 -75.9607
126 -76.8213 127 -76.0509 128 -76.1428 129 -76.0948 130 -76.1055
131 -77.2573 132 -76.0492 133 -75.8919 134 -75.4882 135 -75.7298
136 -77.1693 137 -75.8093 138 -75.9746 139 -75.9693 140 -75.8395
141 -77.0763 142 -76.6591 143 -76.4070 144 -76.0237 145 -75.9407
146 -37.9136 147 -38.0739 148 -37.5802 149 -37.5947 150 -37.7198
151 -37.7290 152 -37.4501 153 -37.4654 154 -37.7219 155 -37.6144
156 -38.3629 157 -38.1683 158 -37.2351 159 -37.3675 160 -36.9281
161 -37.2484 162 -37.2932 163 -37.3815 164 -37.5341 165 -37.3971
166 -38.2480 167 -38.0800 168 -37.1914 169 -37.6779 170 -37.3737
171 -37.3994 172 -37.5761 173 -37.6815 174 -37.9938 175 -37.8272
176 -38.1412 177 -38.2261 178 -37.2395 179 -37.6443 180 -37.3350
181 -37.1637 182 -37.8375 183 -38.0677 184 -38.1521 185 -37.7117
186 -38.2902 187 -38.3279 188 -37.6601 189 -37.6938 190 -37.5462
191 -37.7730 192 -36.8281 193 -36.9974 194 -37.2863 195 -37.5306
196 -39.8038 197 -36.7691
E-fermi : -0.3377 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9508 2.00000
2 -22.6558 2.00000
3 -22.6375 2.00000
4 -22.5810 2.00000
5 -22.5754 2.00000
6 -22.5285 2.00000
7 -22.5097 2.00000
8 -22.4917 2.00000
9 -22.4237 2.00000
10 -22.3987 2.00000
11 -22.3556 2.00000
12 -22.3527 2.00000
13 -22.3087 2.00000
14 -22.2415 2.00000
15 -22.1784 2.00000
16 -22.0545 2.00000
17 -22.0370 2.00000
18 -21.9323 2.00000
19 -21.8835 2.00000
20 -21.8533 2.00000
21 -21.8367 2.00000
22 -21.8134 2.00000
23 -21.7579 2.00000
24 -21.6926 2.00000
25 -21.4636 2.00000
26 -20.2413 2.00000
27 -19.9098 2.00000
28 -19.8411 2.00000
29 -19.8338 2.00000
30 -19.7321 2.00000
31 -19.6940 2.00000
32 -19.6857 2.00000
33 -19.6580 2.00000
34 -19.6130 2.00000
35 -19.3356 2.00000
36 -18.1259 2.00000
37 -18.0545 2.00000
38 -17.9311 2.00000
39 -17.8944 2.00000
40 -17.7047 2.00000
41 -17.2447 2.00000
42 -17.0877 2.00000
43 -17.0716 2.00000
44 -16.9301 2.00000
45 -16.8580 2.00000
46 -16.8001 2.00000
47 -16.7250 2.00000
48 -16.6451 2.00000
49 -16.5481 2.00000
50 -16.3548 2.00000
51 -15.9790 2.00000
52 -15.9085 2.00000
53 -15.8169 2.00000
54 -15.7083 2.00000
55 -15.5772 2.00000
56 -15.3212 2.00000
57 -15.2364 2.00000
58 -15.2034 2.00000
59 -15.0331 2.00000
60 -14.9627 2.00000
61 -14.9476 2.00000
62 -14.7370 2.00000
63 -14.7047 2.00000
64 -14.6770 2.00000
65 -14.3787 2.00000
66 -14.2886 2.00000
67 -14.2472 2.00000
68 -14.1796 2.00000
69 -14.1509 2.00000
70 -14.1304 2.00000
71 -14.0410 2.00000
72 -13.9845 2.00000
73 -13.9418 2.00000
74 -13.9327 2.00000
75 -13.8826 2.00000
76 -13.8229 2.00000
77 -13.6648 2.00000
78 -13.5937 2.00000
79 -13.4450 2.00000
80 -13.3344 2.00000
81 -12.9978 2.00000
82 -12.8748 2.00000
83 -12.8464 2.00000
84 -12.7401 2.00000
85 -12.6137 2.00000
86 -12.5206 2.00000
87 -12.5089 2.00000
88 -12.4567 2.00000
89 -12.4004 2.00000
90 -12.2396 2.00000
91 -12.1303 2.00000
92 -11.9599 2.00000
93 -11.9217 2.00000
94 -11.6931 2.00000
95 -11.6629 2.00000
96 -11.5729 2.00000
97 -11.4195 2.00000
98 -11.4067 2.00000
99 -11.2736 2.00000
100 -11.1617 2.00000
101 -11.1258 2.00000
102 -11.0236 2.00000
103 -10.9959 2.00000
104 -10.9527 2.00000
105 -10.9328 2.00000
106 -10.8523 2.00000
107 -10.7896 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3869.22601 -90.18771 -2919.91617 -178.81572 2253.23540 1123.20711
Hartree 5942.80329 9540.45155 6539.34753 -319.08309 1151.35913 209.62103
E(xc) -2772.83306 -2775.01882 -2772.25190 1.09560 5.77375 4.89500
Local -10712.07271-18186.40334-12312.11758 527.13345 -3333.30456 -1252.60234
n-local -1260.09174 -1258.87492 -1258.61848 -8.27399 -0.06178 -5.08997
augment 137.02635 139.32385 140.79484 -0.42110 2.28911 0.19906
Kinetic 11610.70735 11712.17828 11660.59204 -20.42071 -80.62507 -76.15947
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8689905 -13.7135681 -17.3521684 1.2144501 -1.3340176 4.0704264
in kB -12.4297353 -9.0336588 -11.4305459 0.8000053 -0.8787691 2.6813476
external PRESSURE = -10.9646467 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.521E+02 -.358E+02 0.295E+02 0.569E+02 0.394E+02 -.298E+02 -.474E+01 -.356E+01 0.231E+00 -.293E-03 0.353E-04 -.154E-03
0.485E+02 0.321E+02 -.573E+01 -.532E+02 -.357E+02 0.593E+01 0.472E+01 0.357E+01 -.200E+00 -.222E-03 0.343E-04 -.708E-04
0.656E+02 0.181E+02 0.124E+02 -.698E+02 -.203E+02 -.161E+02 0.417E+01 0.217E+01 0.375E+01 -.325E-03 0.252E-03 0.225E-03
0.653E+02 0.133E+02 -.863E+01 -.709E+02 -.136E+02 0.102E+02 0.556E+01 0.277E+00 -.157E+01 -.467E-03 0.951E-04 0.858E-04
-.619E+02 -.320E+02 -.495E+02 0.660E+02 0.337E+02 0.534E+02 -.403E+01 -.166E+01 -.384E+01 0.528E-03 0.855E-04 -.206E-03
-.708E+02 -.859E+01 -.313E+02 0.766E+02 0.835E+01 0.300E+02 -.576E+01 0.241E+00 0.134E+01 0.205E-03 0.292E-03 0.467E-03
0.112E+02 -.661E+01 0.423E+02 -.105E+02 0.689E+01 -.481E+02 -.779E+00 -.284E+00 0.589E+01 -.480E-03 -.250E-03 0.197E-03
0.481E+02 -.339E+02 0.471E+02 -.520E+02 0.367E+02 -.505E+02 0.385E+01 -.279E+01 0.334E+01 -.367E-03 -.646E-03 0.151E-03
-.160E+01 0.142E+02 -.598E+02 0.111E+01 -.139E+02 0.655E+02 0.487E+00 -.266E+00 -.568E+01 0.112E-03 -.297E-03 -.538E-04
-.372E+02 0.288E+02 -.385E+02 0.412E+02 -.314E+02 0.417E+02 -.400E+01 0.262E+01 -.322E+01 0.438E-04 -.114E-03 0.218E-03
-.408E+02 -.251E+02 -.977E+01 0.455E+02 0.287E+02 0.988E+01 -.473E+01 -.359E+01 -.113E+00 0.420E-03 0.474E-03 -.166E-03
0.555E+02 0.316E+02 0.187E+02 -.604E+02 -.350E+02 -.188E+02 0.486E+01 0.338E+01 0.120E+00 0.226E-04 0.134E-03 -.333E-03
0.414E+02 0.309E+02 0.395E+02 -.446E+02 -.353E+02 -.419E+02 0.323E+01 0.443E+01 0.247E+01 0.969E-04 0.135E-03 -.936E-04
0.480E+02 0.295E+02 0.122E+02 -.539E+02 -.295E+02 -.130E+02 0.588E+01 0.100E-03 0.867E+00 0.257E-03 0.102E-03 -.515E-04
-.456E+02 -.326E+02 -.476E+02 0.484E+02 0.369E+02 0.504E+02 -.282E+01 -.424E+01 -.282E+01 0.129E-03 0.380E-03 0.469E-03
-.680E+02 -.654E+01 -.523E+02 0.738E+02 0.583E+01 0.539E+02 -.575E+01 0.706E+00 -.159E+01 0.454E-06 0.543E-03 0.503E-03
0.541E+01 -.262E+02 -.576E+02 -.708E+01 0.279E+02 0.628E+02 0.167E+01 -.165E+01 -.519E+01 -.261E-03 0.228E-03 0.513E-03
0.733E+02 0.112E+02 -.777E+00 -.790E+02 -.120E+02 0.197E+01 0.573E+01 0.770E+00 -.119E+01 -.179E-03 -.105E-03 -.359E-04
-.333E+02 -.265E+02 0.658E+02 0.348E+02 0.289E+02 -.710E+02 -.149E+01 -.240E+01 0.520E+01 0.179E-03 -.506E-03 -.266E-03
-.411E+02 -.177E+02 0.149E+02 0.469E+02 0.188E+02 -.159E+02 -.575E+01 -.108E+01 0.103E+01 -.854E-03 -.396E-03 0.117E-03
-.404E+02 0.213E+02 0.632E+02 0.427E+02 -.226E+02 -.684E+02 -.230E+01 0.135E+01 0.526E+01 0.257E-03 -.305E-03 -.202E-04
0.241E+02 -.178E+02 -.569E+02 -.265E+02 0.192E+02 0.621E+02 0.239E+01 -.137E+01 -.523E+01 0.768E-04 0.627E-04 -.211E-03
0.226E+02 0.496E+02 0.548E+02 -.226E+02 -.547E+02 -.578E+02 0.617E-01 0.504E+01 0.299E+01 -.306E-03 0.183E-03 -.129E-03
0.378E+02 0.219E+02 0.610E+02 -.413E+02 -.226E+02 -.656E+02 0.353E+01 0.637E+00 0.463E+01 -.836E-04 0.682E-03 0.205E-03
0.154E-01 -.452E+02 -.375E+02 -.132E+00 0.503E+02 0.405E+02 0.114E+00 -.507E+01 -.295E+01 -.325E-03 -.324E-03 -.690E-03
-.280E+02 -.336E+02 -.467E+02 0.313E+02 0.341E+02 0.515E+02 -.334E+01 -.497E+00 -.477E+01 -.268E-03 -.108E-03 -.192E-03
0.378E+02 -.156E+02 -.441E+02 -.398E+02 0.170E+02 0.494E+02 0.205E+01 -.142E+01 -.535E+01 0.324E-03 -.493E-04 -.613E-03
0.437E+02 -.288E+02 -.175E+02 -.485E+02 0.319E+02 0.180E+02 0.482E+01 -.310E+01 -.430E+00 0.377E-03 -.150E-03 0.157E-03
-.141E+02 0.264E+02 0.246E+02 0.163E+02 -.280E+02 -.297E+02 -.219E+01 0.156E+01 0.507E+01 0.605E-04 0.128E-03 0.173E-03
-.401E+02 0.362E+02 0.207E+02 0.450E+02 -.391E+02 -.212E+02 -.495E+01 0.292E+01 0.472E+00 -.351E-03 0.308E-03 0.464E-03
0.563E+02 0.248E+01 0.322E+02 -.619E+02 -.431E+01 -.365E+02 0.554E+01 0.184E+01 0.435E+01 -.335E-03 -.278E-03 0.610E-04
0.928E+01 -.173E+02 0.175E+02 -.122E+02 0.191E+02 -.224E+02 0.294E+01 -.177E+01 0.486E+01 0.151E-03 -.190E-03 0.595E-03
-----------------------------------------------------------------------------------------------
0.940E+01 0.606E+01 0.603E+02 0.384E-12 -.158E-11 0.277E-12 -.936E+01 -.602E+01 -.603E+02 -.388E-01 -.450E-01 0.659E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57696 5.94370 11.88516 -0.010007 -0.008410 0.000918
0.27863 6.63524 12.48001 -0.002645 -0.003179 -0.000342
0.37683 7.90555 11.89403 -0.006815 -0.014854 0.000818
12.76953 8.02336 10.86138 -0.009399 0.007625 -0.012684
1.30875 8.84329 12.32280 0.017626 -0.009893 0.025591
2.12123 8.42628 13.37107 -0.004744 -0.000012 -0.001541
2.03677 7.14638 0.46765 -0.002295 0.005207 -0.002443
1.11836 6.19976 0.02919 0.002000 0.016106 -0.004525
2.88919 7.11451 1.68324 0.003026 0.015984 0.011851
3.02474 9.25297 0.73653 -0.003581 -0.005480 0.004779
3.65207 9.01181 3.10898 0.007641 0.010301 0.024234
4.59108 10.03118 3.25385 0.006774 0.006969 0.010763
4.67445 10.74363 4.45166 -0.019593 -0.016115 0.007041
3.81343 10.41441 5.49750 -0.000116 -0.009241 -0.022949
2.87639 9.38173 5.35987 0.021425 0.012216 -0.026894
2.79621 8.68174 4.16958 -0.006245 0.001623 0.015264
4.46375 12.20648 7.02456 0.020704 0.011727 0.001918
5.85259 12.30374 7.05255 -0.001046 0.017453 -0.000078
6.43988 0.02547 7.62958 -0.006404 -0.003492 0.002213
5.63383 1.03376 8.15983 -0.008170 -0.015364 0.000106
4.24048 0.94203 8.09112 0.010719 -0.008091 0.000911
3.66088 13.22663 7.52091 -0.005245 0.028106 0.010352
7.17360 2.04903 9.87234 0.009183 0.029456 0.018867
7.29608 3.42098 10.43868 0.014693 -0.003235 0.015241
6.35010 4.23874 9.81330 0.004940 0.010057 0.012344
5.67422 3.44406 8.76680 -0.014759 0.019799 -0.004038
6.14602 5.57033 10.16170 0.000238 0.011726 0.003082
7.00968 6.05107 11.13759 -0.002866 -0.004078 -0.009850
7.97949 5.24183 11.73523 -0.010172 -0.002329 -0.006495
8.14552 3.89586 11.43231 -0.011395 -0.028882 -0.017056
8.83309 6.09430 12.58775 0.019548 0.016708 0.011858
7.20570 7.44437 11.61968 0.004986 0.010296 0.000849
9.27609 8.54661 12.55616 -0.012279 -0.015487 -0.000702
10.27398 8.48837 0.06404 -0.006295 -0.009500 0.001026
11.27454 9.44964 0.08700 0.007686 0.011786 0.002381
11.25905 10.49390 12.63680 0.019210 0.001624 -0.003046
10.23176 10.59526 11.69888 0.018942 0.018142 0.000351
9.24131 9.62010 11.65201 0.002075 -0.007715 0.003611
12.62087 11.92450 0.41826 0.001620 -0.005193 -0.026580
0.48862 12.05155 0.79781 -0.001433 -0.001243 0.006029
0.80335 12.44267 2.10509 0.001964 0.003795 0.006908
13.24062 12.73966 2.99454 -0.002687 -0.001673 0.014588
11.90800 12.71980 2.56020 -0.003177 0.007186 0.011756
11.59303 12.29894 1.28528 -0.000780 -0.003062 0.004110
12.56989 12.25955 5.28384 0.011438 0.020777 -0.000805
12.62138 12.97337 6.56447 -0.012615 -0.003621 0.014228
0.21472 0.47834 6.50737 0.007620 -0.002251 -0.007377
0.70683 0.52786 5.08606 -0.000022 -0.004167 0.009593
0.63720 1.15932 7.64584 -0.003686 0.001960 -0.005700
13.33091 0.96098 8.79038 0.006220 0.016406 0.009958
12.15805 0.21211 8.75719 -0.000808 -0.001032 -0.002430
11.78984 12.83952 7.66476 -0.000269 -0.003515 -0.007761
11.45666 0.32273 10.04743 -0.007395 -0.007533 -0.007329
0.05637 1.48598 10.20640 -0.000648 -0.016069 -0.006074
11.92808 1.46428 12.21735 0.001060 0.000162 0.004227
10.57907 1.47024 12.61816 -0.001938 -0.004331 -0.012716
10.21551 1.90979 0.41878 0.009805 0.005567 0.004447
11.18712 2.37855 1.30442 -0.005616 0.000141 0.004301
12.53212 2.34745 0.92956 -0.014197 0.001709 -0.000620
12.90385 1.88121 13.14275 -0.007936 -0.005071 -0.015003
9.78738 3.36807 3.05945 0.006672 0.000555 -0.003597
8.83668 4.00074 2.25111 0.007188 -0.008049 0.011080
7.76376 4.67694 2.83650 -0.001450 0.000786 0.000339
7.63065 4.72451 4.22195 -0.000633 0.004899 -0.002894
8.57890 4.07891 5.02817 -0.003499 0.001648 -0.011855
9.64665 3.39970 4.45509 -0.004566 0.000028 -0.009598
5.38925 5.34227 5.37854 -0.001599 0.005634 0.000707
5.11361 6.47977 6.32970 0.001438 -0.007919 -0.003330
6.22291 7.33375 6.32485 0.000319 -0.006596 -0.001076
7.16515 6.85107 5.29402 0.018506 0.028144 0.002190
6.37452 8.40468 7.20202 0.003937 -0.005020 -0.009883
5.30885 8.60285 8.06724 -0.003698 -0.001691 -0.004597
4.15447 7.81818 8.02326 -0.006280 0.008680 0.012396
4.02370 6.72509 7.16485 0.003645 -0.010890 -0.009384
3.15746 8.42972 8.94617 -0.000975 0.011664 0.002956
5.11341 9.69411 9.04971 -0.014310 0.016508 0.015579
3.05376 10.71415 10.02872 0.012987 -0.005056 -0.004459
1.69288 10.87401 9.74698 -0.000134 -0.001298 -0.002930
1.02619 12.04375 10.09835 0.013167 0.016400 0.011124
1.73314 13.11730 10.64790 -0.015498 -0.004039 -0.002406
3.05906 12.91497 11.04476 -0.004785 -0.002270 -0.001131
3.71279 11.71601 10.76186 -0.016551 0.000111 -0.008986
1.50510 3.63361 10.03952 0.014797 -0.000395 -0.000833
0.10577 3.05964 10.20940 -0.002908 0.012582 0.011808
12.57454 3.57978 9.22573 0.013314 -0.001884 -0.001364
12.96759 4.27427 8.13291 -0.031164 0.007447 -0.012457
0.90357 4.48999 7.83971 0.006677 -0.006287 0.003095
1.86520 4.15426 8.72948 0.020184 0.003904 0.001955
11.07269 5.82693 7.92163 0.001244 0.013633 -0.011101
10.86049 6.94988 7.00480 -0.001987 -0.009309 0.017043
11.50142 6.66363 5.79084 0.000862 0.001280 -0.002592
12.28980 5.41971 5.97699 0.008370 -0.015153 -0.005842
11.37453 7.49043 4.67732 0.005637 0.000617 -0.003298
10.62142 8.63907 4.89757 -0.003325 0.006365 0.001961
10.10219 8.97063 6.15119 0.006134 -0.011372 0.005407
10.17908 8.13235 7.25032 0.003518 -0.004166 0.005001
9.33015 10.22105 6.03240 0.002701 -0.003048 -0.015368
10.09306 9.62958 3.92392 0.000814 -0.002631 -0.032934
8.60890 11.65620 4.15319 0.001736 -0.009875 -0.005440
7.81159 11.54040 3.01013 0.007500 -0.003221 0.005652
7.01673 12.60938 2.59724 0.000556 0.013888 0.006852
7.02318 0.39498 3.34163 -0.005160 -0.018057 -0.013045
7.86034 0.52158 4.45514 0.013685 0.012451 0.021867
8.65556 12.86651 4.85657 -0.013585 -0.003682 -0.021825
5.57583 1.74630 1.94043 0.009282 -0.001050 0.022936
4.38866 2.47571 2.04616 0.010662 -0.011779 -0.005249
3.73965 2.87269 0.88056 -0.016949 0.013362 -0.015210
4.25566 2.53802 13.09572 0.005352 -0.002492 0.006007
5.44171 1.80885 13.01515 -0.001916 -0.002799 -0.008511
6.12204 1.42022 0.69743 0.001579 -0.004425 -0.006122
12.04349 6.83654 10.96530 0.001182 -0.011990 0.001852
3.39797 8.43104 1.83646 -0.026510 -0.024829 -0.041696
6.19892 2.14256 8.84505 -0.009274 -0.025001 -0.010978
8.40562 7.43281 12.37514 0.006613 0.003506 0.003664
13.41499 12.94899 4.39461 0.000060 -0.000882 -0.019027
12.28583 1.05038 10.90000 0.018016 0.016337 0.011723
6.69949 5.60055 4.87046 -0.015169 -0.022157 -0.005044
3.75866 9.59320 9.49151 0.002878 -0.006618 -0.010662
12.04156 4.99309 7.32652 0.001551 -0.003215 0.003444
9.30528 10.53871 4.67132 -0.004057 0.007804 -0.012335
3.77573 11.03921 6.71855 -0.011887 -0.019587 0.010014
12.14395 4.82524 12.13296 0.009326 0.012477 -0.002627
12.53700 8.92372 10.06678 0.002391 -0.002092 0.004533
3.08483 6.18616 2.45224 -0.001386 -0.009438 0.013301
3.34458 10.42175 0.58906 -0.001206 0.004403 -0.001312
12.29603 11.43069 12.63128 -0.004143 0.000796 0.001596
7.73442 1.02872 10.23160 0.000564 -0.011162 0.000116
4.82899 3.82293 7.96690 0.002219 -0.007890 -0.001773
9.74831 5.73224 13.30955 0.005807 0.001506 0.005710
6.49770 8.41701 11.40637 0.000864 0.000831 -0.008100
10.93827 2.75530 2.61651 -0.002997 0.001844 -0.001905
11.95313 11.23186 5.03836 -0.010863 -0.018184 -0.001552
1.54705 1.25606 4.59047 0.004702 0.004140 -0.006298
10.33878 13.27671 10.28736 -0.006518 -0.001196 -0.002736
2.27488 3.72161 11.00284 -0.007903 -0.002882 -0.015385
1.23701 1.00411 10.85017 0.002064 0.009000 0.006388
4.69162 4.39258 5.08906 0.008138 0.007780 0.005502
8.16101 7.41261 4.85784 -0.005541 -0.004066 0.001131
2.02182 8.02344 9.16333 -0.011523 -0.002667 0.001553
5.92254 10.53788 9.38791 0.003917 -0.002201 -0.007041
6.20028 1.46842 3.14372 -0.010722 0.017354 -0.007966
10.52388 5.62378 9.00320 -0.004377 -0.007456 0.009296
13.03550 4.85363 5.19682 -0.009724 0.011760 0.011951
8.77827 10.83782 6.94022 -0.011986 0.011611 0.020286
10.23801 9.65563 2.71627 -0.006374 0.001672 0.031695
1.35704 9.84832 11.91087 -0.000317 0.006936 -0.004804
1.01514 5.21748 0.48979 -0.001983 -0.012039 0.010747
5.23454 10.29635 2.41738 -0.009000 -0.005065 0.004931
5.38826 11.55917 4.55014 0.002803 0.001478 0.000128
2.19275 9.16946 6.18245 0.002953 0.002409 -0.001154
2.05053 7.89572 4.05091 0.001039 0.007224 -0.001525
6.49279 11.49868 6.69985 0.001093 -0.005448 -0.000070
7.52419 0.07797 7.71597 -0.006807 0.001165 0.000956
3.62114 1.72456 8.52340 -0.000173 -0.001106 0.004452
2.58294 13.08547 7.51848 0.017535 -0.002967 0.001203
5.39328 6.19197 9.67927 0.006994 -0.004790 -0.000700
8.91412 3.28361 11.90405 0.002838 0.004285 0.003990
10.28316 7.68807 0.79561 -0.004304 -0.000461 0.001895
12.04462 9.40636 0.85635 -0.012325 0.002514 -0.014360
10.19887 11.43543 11.00801 0.007296 -0.004730 0.004414
8.44540 9.70574 10.91305 0.002157 0.001774 -0.002493
1.28774 11.79368 0.10343 0.005906 -0.003523 -0.006166
1.84440 12.47399 2.42763 0.003591 -0.002885 0.002193
11.10843 13.01090 3.24084 0.002203 0.001048 0.000315
10.55471 12.23268 0.96409 0.002156 0.000738 0.000012
1.50932 1.81031 7.62033 0.001216 -0.001399 0.001162
10.91953 12.18139 7.69093 -0.001694 -0.001643 -0.001429
9.81202 1.09632 11.94231 0.004778 0.001054 0.001171
9.16889 1.86318 0.71750 -0.004056 -0.000506 -0.000567
13.29101 2.66380 1.64676 0.002898 0.002008 0.003543
0.49108 1.84290 12.88791 -0.000330 0.000603 -0.001592
8.97051 4.03401 1.17362 -0.001846 -0.000804 -0.003048
7.04446 5.20391 2.20827 -0.008089 0.001691 -0.005772
8.48547 4.13343 6.11525 -0.000603 -0.000051 -0.000618
10.39834 2.90493 5.07168 0.006244 -0.002754 0.000402
7.24970 9.05400 7.21415 -0.003905 0.001408 -0.001494
3.12812 6.10858 7.14389 -0.006512 -0.001541 0.001335
1.11812 10.07653 9.28388 -0.003396 -0.010160 -0.007487
13.42861 12.07330 9.93161 0.006693 -0.000262 -0.000183
3.58808 0.30958 11.56643 -0.006503 0.003452 -0.001792
4.74961 11.59005 11.06043 0.005366 -0.003517 0.004655
13.25288 3.35979 11.22149 0.005544 -0.002409 -0.005202
11.51939 3.41890 9.44051 -0.005224 -0.000408 0.000800
1.17054 4.95283 6.88963 -0.000878 0.001324 -0.012079
2.91773 4.36398 8.54089 -0.008268 -0.006871 -0.004217
11.80420 7.24089 3.70661 -0.001438 0.001687 -0.001059
9.73172 8.37628 8.21428 -0.000368 -0.001023 -0.002154
7.78875 10.60075 2.45924 0.003218 -0.009621 0.000703
6.36040 12.49274 1.73572 0.010584 0.000524 0.013422
7.84488 1.45847 5.00830 -0.002257 -0.005945 -0.007038
9.28620 12.96149 5.73807 0.001093 0.001943 0.003187
4.00843 2.73444 3.03494 -0.004496 0.005116 0.011512
2.82116 3.45673 0.95727 0.001586 0.000008 0.002505
5.85501 1.52192 12.04795 -0.007774 -0.001351 0.006575
7.05964 0.87166 0.62019 0.001764 -0.002370 -0.001175
11.26388 6.58350 10.34889 0.014518 0.002469 0.010712
3.73022 2.85105 12.19576 -0.005015 0.000851 0.003830
-----------------------------------------------------------------------------------
total drift: -0.004568 -0.007788 0.024814
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4297312170 eV
energy without entropy= -1428.4770485705 energy(sigma->0) = -1428.44550367
d Force = 0.6722742E-04[-0.193E-03, 0.327E-03] d Energy = 0.1116245E-03-0.444E-04
d Force = 0.9269006E+00[ 0.927E+00, 0.927E+00] d Ewald = 0.9269003E+00 0.325E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.2951873E-04 (-0.2833095E-02)
number of electron 692.0000016 magnetization
augmentation part 29.5152788 magnetization
free energy = -0.142842969958E+04 energy without entropy= -0.142847703361E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.4565125E-04 (-0.6036595E-04)
number of electron 692.0000016 magnetization
augmentation part 29.5153510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9410
0.9410
free energy = -0.142842974523E+04 energy without entropy= -0.142847706248E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) : 0.4430985E-05 (-0.1414759E-05)
number of electron 692.0000016 magnetization
augmentation part 29.5153510 magnetization
free energy = -0.142842974080E+04 energy without entropy= -0.142847705634E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1039 2 -55.1929 3 -55.2103 4 -57.1252 5 -55.0498
6 -55.2600 7 -55.2754 8 -55.1601 9 -57.1985 10 -57.2211
11 -55.3201 12 -54.3989 13 -54.2822 14 -55.8351 15 -54.3380
16 -54.4521 17 -55.6447 18 -54.2225 19 -54.3190 20 -55.3587
21 -54.3766 22 -54.2096 23 -57.3760 24 -55.4858 25 -55.4817
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31 -57.3505 32 -57.4014 33 -55.2730 34 -54.0755 35 -54.0309
36 -55.3934 37 -53.8458 38 -54.1070 39 -55.5315 40 -54.0999
41 -54.2681 42 -55.2155 43 -54.2265 44 -54.0823 45 -57.2680
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121 -77.2346 122 -75.7962 123 -75.7701 124 -75.9032 125 -75.9600
126 -76.8220 127 -76.0512 128 -76.1417 129 -76.0949 130 -76.1060
131 -77.2572 132 -76.0482 133 -75.8924 134 -75.4879 135 -75.7298
136 -77.1694 137 -75.8098 138 -75.9742 139 -75.9698 140 -75.8390
141 -77.0769 142 -76.6589 143 -76.4075 144 -76.0238 145 -75.9412
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151 -37.7302 152 -37.4493 153 -37.4651 154 -37.7211 155 -37.6147
156 -38.3629 157 -38.1676 158 -37.2360 159 -37.3685 160 -36.9284
161 -37.2488 162 -37.2914 163 -37.3805 164 -37.5350 165 -37.3980
166 -38.2470 167 -38.0802 168 -37.1917 169 -37.6774 170 -37.3730
171 -37.3990 172 -37.5749 173 -37.6812 174 -37.9931 175 -37.8267
176 -38.1416 177 -38.2252 178 -37.2392 179 -37.6435 180 -37.3352
181 -37.1631 182 -37.8389 183 -38.0664 184 -38.1519 185 -37.7128
186 -38.2900 187 -38.3275 188 -37.6610 189 -37.6943 190 -37.5464
191 -37.7714 192 -36.8267 193 -36.9975 194 -37.2876 195 -37.5309
196 -39.8044 197 -36.7686
E-fermi : -0.3378 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011
0.011 0.015 0.005 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.116 -4.352 -0.449 -0.030 -0.318 -0.105 -0.003 -0.071
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3869.15732 -89.58917 -2920.23973 -179.21079 2253.30735 1123.03882
Hartree 5942.83947 9540.93606 6539.10692 -319.26701 1151.44706 209.50537
E(xc) -2772.83380 -2775.01907 -2772.25452 1.09433 5.77363 4.89466
Local -10712.17620-18187.48971-12311.54293 527.69207 -3333.48550 -1252.31836
n-local -1260.09879 -1258.87563 -1258.62428 -8.27160 -0.06425 -5.09056
augment 137.02769 139.32397 140.79449 -0.42138 2.28992 0.19952
Kinetic 11610.71932 11712.16696 11660.60763 -20.39595 -80.60095 -76.14355
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8620909 -13.7290552 -17.3348777 1.2196797 -1.3327476 4.0859140
in kB -12.4251904 -9.0438608 -11.4191558 0.8034503 -0.8779325 2.6915499
external PRESSURE = -10.9627357 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.473E+02 -.143E+02 -.763E+02 0.509E+02 0.154E+02 0.786E+02 -.356E+01 -.112E+01 -.226E+01 -.520E-03 0.188E-03 0.186E-02
-.539E+02 0.691E+02 -.966E+02 0.545E+02 -.698E+02 0.972E+02 -.519E+00 0.650E+00 -.589E+00 -.226E-02 -.164E-02 0.188E-02
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-----------------------------------------------------------------------------------------------
0.940E+01 0.601E+01 0.603E+02 -.172E-12 0.135E-12 -.249E-12 -.940E+01 -.601E+01 -.602E+02 -.144E-01 -.679E-02 -.224E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57705 5.94389 11.88494 -0.006340 -0.005574 0.002920
0.27881 6.63545 12.47983 -0.007677 -0.006319 -0.002194
0.37689 7.90570 11.89393 -0.005618 -0.009817 -0.000311
12.76949 8.02356 10.86122 -0.006361 0.003499 -0.007814
1.30882 8.84351 12.32283 0.010657 -0.009797 0.018170
2.12119 8.42645 13.37093 0.000122 0.001040 0.003119
2.03687 7.14655 0.46740 -0.001844 0.002425 0.001120
1.11852 6.19992 0.02893 0.002421 0.012901 -0.001102
2.88938 7.11463 1.68300 0.000718 0.011082 0.011985
3.02469 9.25311 0.73647 -0.003617 -0.005062 0.003059
3.65214 9.01185 3.10901 0.006625 0.007293 0.017207
4.59112 10.03128 3.25386 0.003838 0.003504 0.010282
4.67433 10.74362 4.45167 -0.015638 -0.011594 0.008593
3.81335 10.41433 5.49743 0.000158 -0.008000 -0.019973
2.87645 9.38159 5.35968 0.018038 0.012161 -0.020937
2.79625 8.68157 4.16951 -0.002230 0.004495 0.012040
4.46378 12.20641 7.02458 0.014013 0.010523 0.001453
5.85252 12.30368 7.05247 0.004275 0.014891 -0.000204
6.43983 0.02548 7.62942 -0.006200 -0.004048 0.002488
5.63378 1.03376 8.15968 -0.007692 -0.018159 -0.001597
4.24044 0.94207 8.09085 0.009162 -0.005120 0.003118
3.66085 13.22668 7.52078 -0.003489 0.023496 0.009211
7.17366 2.04914 9.87203 0.008455 0.022464 0.017145
7.29613 3.42098 10.43844 0.009310 -0.005393 0.009930
6.34999 4.23869 9.81315 0.005323 0.013117 0.014049
5.67402 3.44406 8.76663 -0.011318 0.017105 -0.001558
6.14587 5.57030 10.16177 -0.002848 0.004997 -0.003018
7.00960 6.05092 11.13747 -0.000780 -0.000242 -0.005229
7.97950 5.24177 11.73506 -0.010259 -0.009180 -0.008972
8.14550 3.89570 11.43193 -0.005642 -0.020654 -0.008276
8.83306 6.09414 12.58770 0.018061 0.015908 0.010989
7.20549 7.44414 11.61986 0.005968 0.011360 -0.000171
9.27588 8.54637 12.55631 -0.011148 -0.013157 -0.001230
10.27392 8.48815 0.06407 -0.006220 -0.007323 -0.000825
11.27441 9.44956 0.08695 0.003508 0.009872 -0.000181
11.25877 10.49381 12.63680 0.021214 0.005199 -0.003861
10.23141 10.59532 11.69900 0.015737 0.011619 0.000851
9.24097 9.61995 11.65220 0.005349 -0.005467 0.003678
12.62058 11.92443 0.41816 0.003387 -0.002529 -0.020110
0.48831 12.05154 0.79783 0.002333 -0.002589 0.003715
0.80307 12.44272 2.10513 0.002754 0.003566 0.005216
13.24034 12.73965 2.99461 0.000015 -0.001828 0.012023
11.90775 12.71974 2.56028 -0.003343 0.006720 0.009731
11.59280 12.29886 1.28533 0.000506 -0.003006 0.003533
12.56980 12.25955 5.28389 0.007683 0.014769 -0.000788
12.62128 12.97335 6.56457 -0.009676 -0.003893 0.009025
0.21464 0.47835 6.50731 0.004934 -0.002193 -0.001712
0.70656 0.52792 5.08605 0.004403 -0.001759 0.006203
0.63700 1.15939 7.64585 0.000219 0.002704 -0.006838
13.33087 0.96101 8.79051 0.003941 0.012033 0.004930
12.15803 0.21199 8.75730 0.000326 -0.000232 -0.004202
11.78980 12.83940 7.66483 -0.000651 -0.002075 -0.004849
11.45663 0.32257 10.04749 -0.005431 -0.005082 -0.004599
0.05640 1.48580 10.20643 -0.003535 -0.006743 -0.002440
11.92801 1.46426 12.21740 0.001098 -0.000776 0.001491
10.57902 1.47027 12.61818 -0.002954 -0.003062 -0.009118
10.21554 1.90986 0.41889 0.006181 0.003741 0.001161
11.18712 2.37858 1.30453 -0.003459 -0.000330 0.002015
12.53210 2.34744 0.92959 -0.010231 0.001483 -0.001620
12.90377 1.88114 13.14271 -0.005881 -0.002274 -0.008968
9.78751 3.36806 3.05951 0.003461 0.001853 -0.001827
8.83677 4.00085 2.25130 0.006225 -0.007959 0.007316
7.76383 4.67708 2.83670 -0.000272 -0.000577 -0.001954
7.63073 4.72459 4.22210 -0.000702 0.003938 -0.001476
8.57894 4.07888 5.02823 -0.000705 -0.000173 -0.007660
9.64671 3.39962 4.45517 -0.002932 -0.000900 -0.007880
5.38936 5.34235 5.37876 0.000669 0.004879 -0.001661
5.11377 6.47976 6.32986 0.001669 -0.006314 -0.003971
6.22310 7.33371 6.32498 -0.001036 -0.003448 0.001326
7.16538 6.85111 5.29423 0.013029 0.022860 0.001517
6.37472 8.40468 7.20215 0.003137 -0.006880 -0.011905
5.30900 8.60288 8.06729 -0.004572 0.000714 -0.001997
4.15455 7.81831 8.02341 -0.003135 0.003382 0.005861
4.02387 6.72511 7.16491 -0.000106 -0.006988 -0.004198
3.15763 8.42986 8.94624 -0.004189 0.009028 0.002073
5.11352 9.69418 9.04985 -0.012519 0.012272 0.011117
3.05396 10.71415 10.02861 0.007709 -0.001681 -0.002554
1.69300 10.87396 9.74698 0.001026 0.000763 -0.001511
1.02633 12.04377 10.09840 0.011192 0.013360 0.009451
1.73317 13.11733 10.64790 -0.012041 -0.001222 -0.000516
3.05918 12.91510 11.04468 -0.006840 -0.003810 -0.001831
3.71290 11.71612 10.76167 -0.014330 0.000854 -0.007192
1.50499 3.63367 10.03984 0.011435 0.000328 -0.006177
0.10560 3.05972 10.20960 0.000504 0.008518 0.004528
12.57457 3.57977 9.22575 0.007900 -0.000977 -0.001464
12.96755 4.27438 8.13295 -0.024985 0.004118 -0.009580
0.90367 4.49017 7.83996 0.004850 -0.006446 0.004648
1.86524 4.15452 8.72983 0.014916 0.000412 0.003667
11.07278 5.82701 7.92166 -0.000066 0.011395 -0.007404
10.86059 6.94982 7.00486 -0.002365 -0.005378 0.011628
11.50154 6.66360 5.79083 -0.000204 0.001321 -0.000400
12.28994 5.41964 5.97712 0.004907 -0.011031 -0.005967
11.37469 7.49042 4.67731 0.004804 0.001636 -0.004505
10.62148 8.63910 4.89749 -0.000692 0.001868 0.002984
10.10232 8.97057 6.15114 0.004230 -0.008267 0.002928
10.17919 8.13235 7.25026 0.004190 -0.006135 0.007609
9.33023 10.22101 6.03229 0.001539 -0.002397 -0.010978
10.09314 9.62954 3.92380 -0.000727 -0.002460 -0.022606
8.60894 11.65597 4.15310 0.000426 -0.005735 -0.005056
7.81171 11.54019 3.01005 0.005742 -0.000372 0.005706
7.01683 12.60929 2.59726 0.001056 0.011366 0.006689
7.02313 0.39482 3.34157 -0.002229 -0.012259 -0.005124
7.86040 0.52153 4.45521 0.009047 0.009378 0.014794
8.65555 12.86635 4.85642 -0.010163 -0.001966 -0.016067
5.57585 1.74621 1.94047 0.008361 -0.000298 0.017315
4.38865 2.47553 2.04604 0.005209 -0.007508 -0.003160
3.73959 2.87263 0.88039 -0.012904 0.011243 -0.012397
4.25587 2.53805 13.09563 0.000324 -0.000335 0.004022
5.44194 1.80896 13.01510 -0.003143 -0.002146 -0.006499
6.12215 1.42023 0.69740 0.001508 -0.004397 -0.003081
12.04351 6.83664 10.96520 0.002666 -0.008161 0.001875
3.39797 8.43107 1.83624 -0.023096 -0.020829 -0.031697
6.19881 2.14248 8.84479 -0.005684 -0.016821 -0.005082
8.40545 7.43254 12.37527 0.008446 0.007532 0.003546
13.41478 12.94900 4.39460 0.001163 -0.000160 -0.015813
12.28583 1.05035 10.90009 0.015095 0.012956 0.008306
6.69964 5.60052 4.87069 -0.016979 -0.019093 -0.005091
3.75878 9.59327 9.49147 0.002804 -0.005787 -0.008599
12.04162 4.99312 7.32659 -0.000001 -0.002977 0.003203
9.30533 10.53863 4.67126 -0.003993 0.007012 -0.010562
3.77567 11.03900 6.71866 -0.009475 -0.015990 0.007093
12.14417 4.82546 12.13273 0.005544 0.006046 0.000727
12.53696 8.92388 10.06668 0.001601 -0.000935 0.003018
3.08522 6.18610 2.45184 -0.005286 -0.004643 0.013698
3.34451 10.42190 0.58907 -0.000721 0.002531 -0.000714
12.29576 11.43077 12.63129 -0.004820 -0.003432 -0.001552
7.73457 1.02874 10.23106 -0.000870 -0.008078 0.004378
4.82875 3.82287 7.96681 0.002395 -0.006156 -0.002253
9.74827 5.73201 13.30947 0.006957 0.003291 0.006843
6.49743 8.41678 11.40682 0.002036 0.002739 -0.011305
10.93831 2.75532 2.61654 -0.002355 0.001618 -0.000523
11.95310 11.23168 5.03848 -0.006978 -0.010653 -0.001300
1.54666 1.25628 4.59036 0.004984 0.000443 -0.003852
10.33878 13.27655 10.28748 -0.007051 -0.000206 -0.003818
2.27459 3.72160 11.00320 -0.002049 -0.002500 -0.013485
1.23694 1.00422 10.85022 0.005992 0.002818 0.005662
4.69173 4.39272 5.08924 0.005719 0.004886 0.003581
8.16120 7.41255 4.85805 -0.002932 -0.000774 -0.002214
2.02198 8.02349 9.16341 -0.011430 -0.001807 0.000699
5.92276 10.53779 9.38806 0.003046 0.001163 -0.006489
6.20013 1.46837 3.14374 -0.005564 0.012825 -0.005939
10.52399 5.62395 9.00329 -0.003729 -0.008655 0.006025
13.03565 4.85361 5.19705 -0.006919 0.008745 0.006887
8.77841 10.83777 6.94024 -0.011461 0.010272 0.016240
10.23802 9.65569 2.71630 -0.004854 0.000899 0.020810
1.35688 9.84855 11.91079 0.000536 0.005747 -0.003368
1.01538 5.21758 0.48957 -0.002070 -0.010255 0.009667
5.23458 10.29643 2.41747 -0.007895 -0.004428 0.003240
5.38814 11.55925 4.55024 0.001609 -0.000069 -0.000074
2.19284 9.16916 6.18227 0.003238 0.002822 -0.001058
2.05080 7.89547 4.05078 -0.001417 0.005189 -0.001527
6.49278 11.49849 6.69981 -0.000928 -0.002458 0.001069
7.52415 0.07809 7.71565 -0.006962 0.000820 0.001331
3.62110 1.72482 8.52291 0.000780 -0.002980 0.004066
2.58295 13.08543 7.51841 0.016380 -0.002656 0.001004
5.39284 6.19164 9.67940 0.007865 -0.003447 0.000054
8.91427 3.28360 11.90370 0.001389 0.004112 0.003064
10.28327 7.68771 0.79545 -0.004084 -0.000643 0.003070
12.04443 9.40633 0.85614 -0.008568 0.002178 -0.010774
10.19828 11.43548 11.00820 0.007925 -0.003886 0.003810
8.44508 9.70561 10.91325 0.001673 0.001626 -0.002498
1.28757 11.79369 0.10339 0.003013 -0.002501 -0.003528
1.84419 12.47416 2.42760 0.002110 -0.003160 0.001925
11.10821 13.01088 3.24090 0.001689 0.000928 0.000553
10.55452 12.23258 0.96417 0.000851 0.000797 -0.000185
1.50915 1.81045 7.62028 -0.000422 -0.002540 0.001426
10.91949 12.18125 7.69103 -0.001239 -0.001389 -0.001600
9.81194 1.09644 11.94233 0.004451 0.000681 0.001163
9.16888 1.86325 0.71766 -0.002210 -0.000393 -0.001303
13.29115 2.66375 1.64678 0.000472 0.001236 0.001620
0.49101 1.84285 12.88786 -0.000972 0.000505 -0.001436
8.97054 4.03417 1.17374 -0.001973 -0.000894 -0.001069
7.04455 5.20417 2.20855 -0.007956 0.001331 -0.006268
8.48560 4.13332 6.11542 -0.000875 -0.000027 -0.003629
10.39843 2.90468 5.07177 0.003638 -0.000878 -0.001244
7.24997 9.05388 7.21425 -0.004236 0.001864 -0.001101
3.12812 6.10879 7.14413 -0.005078 -0.002047 0.000246
1.11823 10.07639 9.28407 -0.003917 -0.009933 -0.007918
13.42874 12.07325 9.93172 0.006610 -0.000260 -0.000190
3.58820 0.30974 11.56635 -0.006592 0.002927 -0.002007
4.74979 11.59018 11.06019 0.004023 -0.003224 0.004429
13.25261 3.35975 11.22149 0.004516 -0.001665 -0.001226
11.51929 3.41893 9.44047 -0.001981 -0.000244 0.000187
1.17072 4.95312 6.88999 -0.000680 0.001627 -0.013144
2.91767 4.36431 8.54147 -0.004659 -0.006063 -0.005448
11.80447 7.24101 3.70655 -0.002278 0.001524 0.001021
9.73187 8.37633 8.21424 -0.000401 -0.000918 -0.002483
7.78892 10.60056 2.45916 0.002680 -0.009612 0.000148
6.36053 12.49265 1.73581 0.009009 0.000260 0.011083
7.84495 1.45843 5.00835 -0.002114 -0.006159 -0.006899
9.28629 12.96136 5.73800 -0.000923 0.001208 0.000194
4.00817 2.73435 3.03483 -0.002365 0.003611 0.008482
2.82106 3.45665 0.95709 0.002602 -0.000673 0.002416
5.85526 1.52223 12.04796 -0.006524 -0.002509 0.004154
7.05979 0.87174 0.62017 0.001616 -0.002506 -0.001039
11.26393 6.58369 10.34883 0.012687 0.001247 0.009717
3.73035 2.85113 12.19566 -0.003096 -0.000063 0.005242
-----------------------------------------------------------------------------------
total drift: -0.006587 -0.004458 0.019574
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4297408003 eV
energy without entropy= -1428.4770563377 energy(sigma->0) = -1428.44551265
d Force = 0.2647979E-04[-0.185E-04, 0.715E-04] d Energy = 0.9583244E-05 0.169E-04
d Force =-0.3436673E+00[-0.344E+00,-0.344E+00] d Ewald =-0.3436671E+00-0.199E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1959700E-03 (-0.7849510E-02)
number of electron 692.0000016 magnetization
augmentation part 29.5153461 magnetization
free energy = -0.142842994120E+04 energy without entropy= -0.142847718440E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1459636E-03 (-0.1819883E-03)
number of electron 692.0000016 magnetization
augmentation part 29.5153654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8975
0.8975
free energy = -0.142843008716E+04 energy without entropy= -0.142847731824E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
eigenvalue-minimisations : 964
total energy-change (2. order) : 0.1175010E-04 (-0.4648466E-05)
number of electron 692.0000016 magnetization
augmentation part 29.5152608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4311
0.9798 1.8824
free energy = -0.142843007541E+04 energy without entropy= -0.142847731420E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 4) ---------------------------------------
eigenvalue-minimisations : 700
total energy-change (2. order) : 0.6916816E-06 (-0.2502506E-05)
number of electron 692.0000016 magnetization
augmentation part 29.5152608 magnetization
free energy = -0.142843007472E+04 energy without entropy= -0.142847728116E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1038 2 -55.1926 3 -55.2100 4 -57.1248 5 -55.0498
6 -55.2595 7 -55.2748 8 -55.1601 9 -57.1987 10 -57.2215
11 -55.3210 12 -54.3998 13 -54.2827 14 -55.8349 15 -54.3386
16 -54.4528 17 -55.6443 18 -54.2218 19 -54.3180 20 -55.3580
21 -54.3759 22 -54.2090 23 -57.3750 24 -55.4858 25 -55.4816
26 -57.4214 27 -55.3866 28 -55.4942 29 -55.4581 30 -55.3059
31 -57.3515 32 -57.4019 33 -55.2728 34 -54.0754 35 -54.0307
36 -55.3937 37 -53.8455 38 -54.1070 39 -55.5327 40 -54.1005
41 -54.2686 42 -55.2162 43 -54.2270 44 -54.0833 45 -57.2682
46 -55.2938 47 -55.3727 48 -57.2571 49 -55.2382 50 -55.4478
51 -55.2148 52 -55.1621 53 -56.9066 54 -57.4635 55 -55.3331
56 -54.1570 57 -54.2487 58 -55.6546 59 -54.1366 60 -54.2331
61 -55.9348 62 -54.3364 63 -54.5139 64 -55.3582 65 -54.6246
66 -54.4683 67 -57.1755 68 -55.3474 69 -55.3496 70 -57.2383
71 -55.1951 72 -55.2964 73 -55.3393 74 -55.2700 75 -57.2812
76 -57.1290 77 -55.2678 78 -54.1354 79 -54.1887 80 -55.7162
81 -54.0980 82 -54.1499 83 -56.4214 84 -54.9951 85 -54.9804
86 -56.0061 87 -55.1493 88 -54.5916 89 -57.8309 90 -55.5596
91 -55.5689 92 -57.6845 93 -55.3754 94 -55.4024 95 -55.3828
96 -55.3623 97 -57.3064 98 -57.2514 99 -55.3982 100 -54.4958
101 -54.3811 102 -55.8119 103 -54.2607 104 -54.4741 105 -55.4088
106 -53.7352 107 -53.8024 108 -53.6020 109 -53.9297 110 -53.9984
111 -70.2276 112 -70.5722 113 -70.8589 114 -70.8186 115 -70.6469
116 -70.5343 117 -70.5506 118 -70.6500 119 -71.1507 120 -70.7563
121 -77.2340 122 -75.7962 123 -75.7705 124 -75.9023 125 -75.9601
126 -76.8233 127 -76.0492 128 -76.1427 129 -76.0960 130 -76.1064
131 -77.2563 132 -76.0472 133 -75.8928 134 -75.4888 135 -75.7302
136 -77.1683 137 -75.8082 138 -75.9765 139 -75.9692 140 -75.8389
141 -77.0762 142 -76.6575 143 -76.4094 144 -76.0218 145 -75.9440
146 -37.9108 147 -38.0708 148 -37.5811 149 -37.5931 150 -37.7169
151 -37.7292 152 -37.4490 153 -37.4649 154 -37.7210 155 -37.6160
156 -38.3644 157 -38.1689 158 -37.2354 159 -37.3687 160 -36.9297
161 -37.2472 162 -37.2933 163 -37.3824 164 -37.5357 165 -37.3970
166 -38.2489 167 -38.0802 168 -37.1928 169 -37.6771 170 -37.3730
171 -37.3992 172 -37.5755 173 -37.6804 174 -37.9934 175 -37.8266
176 -38.1407 177 -38.2256 178 -37.2378 179 -37.6433 180 -37.3340
181 -37.1610 182 -37.8375 183 -38.0660 184 -38.1495 185 -37.7134
186 -38.2920 187 -38.3289 188 -37.6592 189 -37.6946 190 -37.5494
191 -37.7706 192 -36.8261 193 -37.0000 194 -37.2869 195 -37.5301
196 -39.8048 197 -36.7687
E-fermi : -0.3374 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9500 2.00000
2 -22.6549 2.00000
3 -22.6333 2.00000
4 -22.5794 2.00000
5 -22.5750 2.00000
6 -22.5294 2.00000
7 -22.5101 2.00000
8 -22.4912 2.00000
9 -22.4259 2.00000
10 -22.3970 2.00000
11 -22.3560 2.00000
12 -22.3531 2.00000
13 -22.3082 2.00000
14 -22.2459 2.00000
15 -22.1799 2.00000
16 -22.0530 2.00000
17 -22.0384 2.00000
18 -21.9338 2.00000
19 -21.8820 2.00000
20 -21.8518 2.00000
21 -21.8359 2.00000
22 -21.8145 2.00000
23 -21.7578 2.00000
24 -21.6946 2.00000
25 -21.4654 2.00000
26 -20.2415 2.00000
27 -19.9063 2.00000
28 -19.8420 2.00000
29 -19.8337 2.00000
30 -19.7322 2.00000
31 -19.6942 2.00000
32 -19.6869 2.00000
33 -19.6572 2.00000
34 -19.6133 2.00000
35 -19.3358 2.00000
36 -18.1263 2.00000
37 -18.0548 2.00000
38 -17.9319 2.00000
39 -17.8936 2.00000
40 -17.7041 2.00000
41 -17.2444 2.00000
42 -17.0880 2.00000
43 -17.0721 2.00000
44 -16.9302 2.00000
45 -16.8584 2.00000
46 -16.8009 2.00000
47 -16.7252 2.00000
48 -16.6453 2.00000
49 -16.5479 2.00000
50 -16.3534 2.00000
51 -15.9792 2.00000
52 -15.9080 2.00000
53 -15.8165 2.00000
54 -15.7083 2.00000
55 -15.5767 2.00000
56 -15.3210 2.00000
57 -15.2370 2.00000
58 -15.2042 2.00000
59 -15.0323 2.00000
60 -14.9624 2.00000
61 -14.9474 2.00000
62 -14.7370 2.00000
63 -14.7050 2.00000
64 -14.6766 2.00000
65 -14.3791 2.00000
66 -14.2888 2.00000
67 -14.2470 2.00000
68 -14.1809 2.00000
69 -14.1511 2.00000
70 -14.1307 2.00000
71 -14.0420 2.00000
72 -13.9843 2.00000
73 -13.9417 2.00000
74 -13.9323 2.00000
75 -13.8823 2.00000
76 -13.8222 2.00000
77 -13.6648 2.00000
78 -13.5925 2.00000
79 -13.4450 2.00000
80 -13.3342 2.00000
81 -12.9974 2.00000
82 -12.8744 2.00000
83 -12.8462 2.00000
84 -12.7388 2.00000
85 -12.6138 2.00000
86 -12.5209 2.00000
87 -12.5092 2.00000
88 -12.4567 2.00000
89 -12.4005 2.00000
90 -12.2396 2.00000
91 -12.1301 2.00000
92 -11.9596 2.00000
93 -11.9199 2.00000
94 -11.6950 2.00000
95 -11.6631 2.00000
96 -11.5729 2.00000
97 -11.4193 2.00000
98 -11.4061 2.00000
99 -11.2739 2.00000
100 -11.1614 2.00000
101 -11.1260 2.00000
102 -11.0240 2.00000
103 -10.9960 2.00000
104 -10.9524 2.00000
105 -10.9325 2.00000
106 -10.8523 2.00000
107 -10.7891 2.00000
108 -10.6440 2.00000
109 -10.6087 2.00000
110 -10.5240 2.00000
111 -10.5002 2.00000
112 -10.4809 2.00000
113 -10.3728 2.00000
114 -10.3314 2.00000
115 -10.2888 2.00000
116 -10.2279 2.00000
117 -10.2193 2.00000
118 -10.1579 2.00000
119 -10.1328 2.00000
120 -10.0566 2.00000
121 -10.0065 2.00000
122 -9.9596 2.00000
123 -9.8730 2.00000
124 -9.7514 2.00000
125 -9.6655 2.00000
126 -9.5268 2.00000
127 -9.4239 2.00000
128 -9.3704 2.00000
129 -9.2801 2.00000
130 -9.1705 2.00000
131 -9.1322 2.00000
132 -9.0686 2.00000
133 -9.0564 2.00000
134 -8.9966 2.00000
135 -8.9027 2.00000
136 -8.8121 2.00000
137 -8.7702 2.00000
138 -8.7531 2.00000
139 -8.7390 2.00000
140 -8.6604 2.00000
141 -8.6509 2.00000
142 -8.4223 2.00000
143 -8.3562 2.00000
144 -8.3066 2.00000
145 -8.2367 2.00000
146 -8.0977 2.00000
147 -8.0617 2.00000
148 -8.0311 2.00000
149 -7.9715 2.00000
150 -7.8626 2.00000
151 -7.8178 2.00000
152 -7.8013 2.00000
153 -7.7513 2.00000
154 -7.7373 2.00000
155 -7.6706 2.00000
156 -7.6241 2.00000
157 -7.5817 2.00000
158 -7.5251 2.00000
159 -7.4842 2.00000
160 -7.3794 2.00000
161 -7.3451 2.00000
162 -7.2996 2.00000
163 -7.2561 2.00000
164 -7.1694 2.00000
165 -7.1462 2.00000
166 -7.1109 2.00000
167 -7.0932 2.00000
168 -7.0770 2.00000
169 -7.0705 2.00000
170 -7.0589 2.00000
171 -7.0035 2.00000
172 -6.9818 2.00000
173 -6.9678 2.00000
174 -6.9576 2.00000
175 -6.9177 2.00000
176 -6.8874 2.00000
177 -6.8654 2.00000
178 -6.8454 2.00000
179 -6.8074 2.00000
180 -6.7754 2.00000
181 -6.7664 2.00000
182 -6.7479 2.00000
183 -6.6991 2.00000
184 -6.6912 2.00000
185 -6.6429 2.00000
186 -6.6355 2.00000
187 -6.6119 2.00000
188 -6.5901 2.00000
189 -6.5381 2.00000
190 -6.5242 2.00000
191 -6.4719 2.00000
192 -6.4321 2.00000
193 -6.4126 2.00000
194 -6.3898 2.00000
195 -6.3496 2.00000
196 -6.3338 2.00000
197 -6.3280 2.00000
198 -6.3127 2.00000
199 -6.2896 2.00000
200 -6.2453 2.00000
201 -6.2262 2.00000
202 -6.1819 2.00000
203 -6.1457 2.00000
204 -6.1323 2.00000
205 -6.1005 2.00000
206 -6.0732 2.00000
207 -6.0622 2.00000
208 -6.0555 2.00000
209 -6.0056 2.00000
210 -5.9803 2.00000
211 -5.9607 2.00000
212 -5.9488 2.00000
213 -5.9044 2.00000
214 -5.8953 2.00000
215 -5.8695 2.00000
216 -5.8617 2.00000
217 -5.8447 2.00000
218 -5.8189 2.00000
219 -5.8072 2.00000
220 -5.7778 2.00000
221 -5.7524 2.00000
222 -5.7249 2.00000
223 -5.7064 2.00000
224 -5.6623 2.00000
225 -5.6413 2.00000
226 -5.6319 2.00000
227 -5.5913 2.00000
228 -5.5713 2.00000
229 -5.5281 2.00000
230 -5.5009 2.00000
231 -5.4878 2.00000
232 -5.4701 2.00000
233 -5.4621 2.00000
234 -5.4135 2.00000
235 -5.4053 2.00000
236 -5.3520 2.00000
237 -5.3259 2.00000
238 -5.3076 2.00000
239 -5.2788 2.00000
240 -5.2557 2.00000
241 -5.2350 2.00000
242 -5.2081 2.00000
243 -5.1856 2.00000
244 -5.1544 2.00000
245 -5.1293 2.00000
246 -5.1237 2.00000
247 -5.0716 2.00000
248 -5.0544 2.00000
249 -5.0433 2.00000
250 -5.0299 2.00000
251 -5.0100 2.00000
252 -4.9606 2.00000
253 -4.9302 2.00000
254 -4.9165 2.00000
255 -4.8869 2.00000
256 -4.8649 2.00000
257 -4.8014 2.00000
258 -4.7896 2.00000
259 -4.7710 2.00000
260 -4.7364 2.00000
261 -4.7222 2.00000
262 -4.6814 2.00000
263 -4.6467 2.00000
264 -4.5981 2.00000
265 -4.5806 2.00000
266 -4.5154 2.00000
267 -4.4407 2.00000
268 -4.3482 2.00000
269 -4.2904 2.00000
270 -4.2718 2.00000
271 -4.2500 2.00000
272 -4.0991 2.00000
273 -4.0963 2.00000
274 -4.0621 2.00000
275 -4.0360 2.00000
276 -3.9483 2.00000
277 -3.9417 2.00000
278 -3.8176 2.00000
279 -3.7642 2.00000
280 -3.6593 2.00000
281 -3.5581 2.00000
282 -3.5160 2.00000
283 -3.4131 2.00000
284 -3.4029 2.00000
285 -3.3689 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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-0.003 -0.005 -0.004 0.002 -4.287 0.005 -0.004 8.393
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0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011
0.011 0.015 0.005 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.118 -4.353 -0.449 -0.029 -0.318 -0.105 -0.003 -0.071
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3869.20879 -90.50507 -2919.65740 -178.44193 2252.82692 1123.01593
Hartree 5942.83195 9540.31758 6539.38957 -318.98714 1151.23182 209.52012
E(xc) -2772.83398 -2775.02020 -2772.25155 1.09692 5.77243 4.89455
Local -10712.12703-18185.98110-12312.37975 526.71119 -3332.80875 -1252.31149
n-local -1260.09646 -1258.85998 -1258.62968 -8.27534 -0.05462 -5.09238
augment 137.02643 139.32186 140.79376 -0.42205 2.29003 0.19906
Kinetic 11610.73521 11712.16261 11660.58103 -20.44894 -80.58374 -76.12283
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8551300 -13.7467632 -17.3364687 1.2326995 -1.3259168 4.1029581
in kB -12.4206049 -9.0555257 -11.4202038 0.8120269 -0.8734328 2.7027775
external PRESSURE = -10.9654448 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.141E+02 0.264E+02 0.246E+02 0.163E+02 -.280E+02 -.297E+02 -.219E+01 0.156E+01 0.507E+01 -.174E-04 0.127E-03 0.206E-03
-.401E+02 0.362E+02 0.207E+02 0.450E+02 -.391E+02 -.212E+02 -.495E+01 0.292E+01 0.472E+00 -.438E-03 0.138E-03 0.677E-03
0.563E+02 0.248E+01 0.322E+02 -.619E+02 -.432E+01 -.366E+02 0.554E+01 0.184E+01 0.435E+01 -.767E-04 -.720E-04 -.289E-04
0.928E+01 -.173E+02 0.175E+02 -.122E+02 0.191E+02 -.224E+02 0.294E+01 -.177E+01 0.486E+01 0.381E-03 -.241E-03 0.521E-03
-----------------------------------------------------------------------------------------------
0.943E+01 0.604E+01 0.602E+02 -.711E-12 0.618E-12 0.782E-13 -.942E+01 -.605E+01 -.601E+02 -.164E-01 -.603E-02 -.144E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57683 5.94353 11.88530 -0.005582 0.001568 -0.001954
0.27845 6.63505 12.48006 0.001869 0.001399 0.002109
0.37673 7.90535 11.89407 -0.001906 -0.010572 0.003653
12.76947 8.02332 10.86134 -0.005454 -0.000604 -0.004118
1.30886 8.84306 12.32303 0.008700 -0.001969 0.013137
2.12125 8.42622 13.37118 -0.004132 -0.003358 -0.000620
2.03670 7.14634 0.46778 -0.000910 0.004613 -0.000062
1.11832 6.19986 0.02929 -0.002707 0.001484 -0.000063
2.88911 7.11460 1.68351 -0.003667 0.000358 0.007576
3.02472 9.25284 0.73660 -0.004957 0.001929 -0.003131
3.65212 9.01189 3.10920 0.002161 0.000231 0.007391
4.59112 10.03118 3.25398 0.005110 0.002756 0.004551
4.67429 10.74348 4.45178 -0.001493 -0.002136 -0.000849
3.81347 10.41434 5.49726 -0.001268 0.000380 -0.003294
2.87660 9.38196 5.35968 0.002960 0.003596 -0.008516
2.79616 8.68188 4.16978 -0.006005 -0.004217 0.001425
4.46392 12.20665 7.02457 0.006659 0.010914 0.003445
5.85268 12.30396 7.05259 -0.003237 0.003664 -0.005505
6.43982 0.02541 7.62969 0.001027 0.000663 0.003686
5.63376 1.03351 8.15988 0.001381 -0.004966 0.006976
4.24062 0.94194 8.09128 0.000541 0.000235 0.005023
3.66085 13.22692 7.52109 0.004749 0.010022 0.001556
7.17368 2.04928 9.87271 0.006204 0.004231 0.010596
7.29619 3.42091 10.43892 0.005473 0.001129 0.008198
6.35022 4.23895 9.81355 0.001738 -0.001689 0.004014
5.67416 3.44429 8.76685 -0.001591 0.004887 0.004601
6.14605 5.57041 10.16163 0.005591 0.013047 0.008572
7.00971 6.05113 11.13758 0.000103 -0.001216 -0.006926
7.97935 5.24174 11.73519 -0.000793 0.007035 0.002682
8.14546 3.89566 11.43238 -0.007236 -0.018868 -0.008923
8.83334 6.09459 12.58792 0.005937 0.006193 0.000351
7.20588 7.44463 11.61960 0.004777 0.002245 -0.001210
9.27604 8.54654 12.55608 -0.001719 -0.004846 0.002248
10.27393 8.48837 0.06401 0.000161 -0.000571 0.000612
11.27465 9.44981 0.08702 -0.001543 0.003625 -0.000890
11.25946 10.49401 12.63674 0.008376 -0.006086 -0.003448
10.23213 10.59539 11.69883 0.013072 0.005828 0.003405
9.24153 9.62009 11.65197 0.004600 -0.001519 0.000490
12.62105 11.92450 0.41804 -0.000854 -0.001648 -0.013102
0.48879 12.05152 0.79785 -0.003587 -0.001261 0.002990
0.80351 12.44269 2.10514 -0.002224 0.002747 0.006545
13.24075 12.73963 2.99466 -0.003387 -0.002274 0.004196
11.90807 12.71992 2.56030 0.002116 0.002839 0.003177
11.59315 12.29894 1.28530 0.004121 -0.002643 0.001839
12.57003 12.25975 5.28381 -0.002338 -0.000934 -0.007670
12.62130 12.97333 6.56454 -0.001645 0.001423 0.003781
0.21482 0.47831 6.50737 0.004467 -0.004864 -0.007506
0.70701 0.52782 5.08614 0.002577 -0.003081 0.003643
0.63729 1.15932 7.64574 -0.005022 0.001111 -0.000531
13.33097 0.96113 8.79038 0.001826 0.010747 0.005318
12.15806 0.21217 8.75708 0.001656 0.002145 0.001127
11.78986 12.83955 7.66467 -0.004382 -0.004013 -0.002631
11.45660 0.32273 10.04735 -0.003212 -0.003186 -0.003860
0.05631 1.48598 10.20635 0.004753 -0.011526 -0.002021
11.92812 1.46427 12.21735 -0.000697 0.000578 0.002179
10.57905 1.47019 12.61803 0.003037 -0.000941 -0.004714
10.21558 1.90981 0.41874 0.004646 0.002811 -0.000420
11.18708 2.37853 1.30439 -0.005236 0.001609 0.005769
12.53200 2.34748 0.92952 -0.007916 0.001573 -0.001564
12.90381 1.88121 13.14265 -0.005743 -0.002362 -0.008018
9.78737 3.36810 3.05940 0.009029 -0.002125 -0.004084
8.83673 4.00058 2.25112 0.001225 -0.003371 0.003993
7.76373 4.67686 2.83638 -0.002788 0.000810 -0.000268
7.63060 4.72453 4.22185 -0.003151 0.002851 -0.004956
8.57887 4.07892 5.02804 -0.005393 0.002702 -0.010549
9.64658 3.39973 4.45495 -0.001870 -0.000724 -0.004479
5.38921 5.34230 5.37842 0.000358 0.004817 0.000030
5.11356 6.47970 6.32958 -0.001771 -0.005427 -0.000629
6.22280 7.33373 6.32481 0.003379 -0.007324 -0.005662
7.16522 6.85136 5.29394 -0.001535 0.006702 0.003354
6.37447 8.40459 7.20180 -0.002771 0.000973 -0.000036
5.30872 8.60285 8.06719 -0.000670 -0.000729 -0.006496
4.15439 7.81817 8.02327 -0.007623 0.005578 0.009389
4.02362 6.72498 7.16477 0.005638 -0.008055 -0.008658
3.15733 8.42978 8.94616 -0.006120 0.004524 0.001153
5.11319 9.69424 9.04979 -0.007642 0.008594 0.006410
3.05378 10.71413 10.02874 0.004528 -0.009260 -0.008310
1.69284 10.87404 9.74696 -0.000147 -0.003796 -0.003892
1.02627 12.04392 10.09845 0.002569 0.003697 0.003624
1.73296 13.11726 10.64790 -0.005599 0.003154 0.002999
3.05891 12.91486 11.04477 -0.005330 0.001704 0.000601
3.71254 11.71597 10.76185 -0.001577 -0.001092 -0.002682
1.50530 3.63359 10.03929 0.006957 -0.003116 -0.003304
0.10585 3.05972 10.20937 -0.000425 0.010800 0.008626
12.57463 3.57977 9.22571 0.005866 -0.001587 -0.000940
12.96727 4.27427 8.13276 -0.013494 0.003702 -0.007562
0.90359 4.48982 7.83965 0.003653 -0.003488 -0.003329
1.86538 4.15414 8.72937 0.009413 0.003343 -0.004987
11.07264 5.82704 7.92152 -0.002843 0.002172 0.004645
10.86041 6.94984 7.00493 0.000844 -0.007500 0.009125
11.50136 6.66367 5.79084 0.000922 -0.000229 -0.002143
12.28981 5.41959 5.97685 -0.005065 -0.003014 0.007589
11.37452 7.49045 4.67726 0.002356 0.000295 0.004624
10.62137 8.63909 4.89765 -0.002513 0.005522 -0.002041
10.10219 8.97054 6.15125 0.003032 -0.006481 0.004601
10.17909 8.13227 7.25046 0.002477 -0.001057 0.001537
9.33013 10.22104 6.03230 -0.008933 0.010242 0.001411
10.09301 9.62957 3.92368 -0.002824 -0.003919 0.006073
8.60888 11.65622 4.15316 -0.000024 -0.007947 -0.005972
7.81161 11.54049 3.01024 0.003873 -0.006472 -0.000349
7.01670 12.60957 2.59732 0.003191 0.003811 0.004689
7.02318 0.39489 3.34159 -0.004220 -0.002415 -0.002997
7.86044 0.52173 4.45531 0.004368 0.003051 0.005157
8.65543 12.86655 4.85642 -0.004423 -0.001070 -0.008640
5.57594 1.74634 1.94064 0.006739 -0.000368 0.008701
4.38873 2.47570 2.04618 0.003871 -0.005840 -0.005493
3.73950 2.87286 0.88047 -0.003114 0.004087 -0.003904
4.25557 2.53801 13.09581 0.003780 -0.001716 0.001698
5.44157 1.80878 13.01509 -0.000616 -0.004484 -0.000596
6.12202 1.42015 0.69741 -0.002382 -0.002539 -0.004250
12.04352 6.83638 10.96537 0.002498 -0.009188 0.002786
3.39766 8.43075 1.83613 -0.010590 -0.005726 -0.006375
6.19889 2.14237 8.84510 -0.005137 -0.010082 -0.001399
8.40582 7.43303 12.37513 -0.000792 -0.003480 0.000832
13.41510 12.94898 4.39440 0.001411 0.002044 -0.000813
12.28603 1.05056 10.90007 0.007333 0.006638 0.002081
6.69919 5.60030 4.87029 -0.003498 -0.003769 -0.002132
3.75864 9.59309 9.49141 -0.003473 0.001397 -0.003189
12.04153 4.99304 7.32653 -0.004251 0.002452 -0.002371
9.30521 10.53883 4.67120 -0.001501 0.001650 -0.003424
3.77563 11.03909 6.71860 -0.004063 -0.010381 0.005412
12.14392 4.82522 12.13308 0.003095 0.000518 0.000712
12.53703 8.92363 10.06687 -0.000122 0.002900 -0.001210
3.08459 6.18613 2.45260 -0.003116 -0.000867 0.010687
3.34460 10.42171 0.58905 -0.001692 -0.004108 0.001609
12.29609 11.43061 12.63125 0.005929 0.007449 -0.001120
7.73435 1.02860 10.23190 -0.004913 0.003548 0.000168
4.82913 3.82287 7.96691 -0.005648 -0.000711 -0.008400
9.74842 5.73239 13.30968 0.009290 0.002478 0.008484
6.49785 8.41715 11.40601 0.002537 0.003193 -0.008676
10.93822 2.75531 2.61649 -0.001581 0.000793 -0.002421
11.95305 11.23179 5.03829 0.001595 0.002800 0.002686
1.54730 1.25596 4.59047 0.003248 0.000725 -0.002601
10.33869 13.27678 10.28726 -0.003289 0.000635 -0.002929
2.27498 3.72158 11.00250 0.000399 -0.002167 -0.006422
1.23713 1.00410 10.85022 -0.001802 0.009703 0.003566
4.69165 4.39258 5.08902 0.001968 0.002592 0.004114
8.16089 7.41263 4.85772 0.005161 0.003275 -0.005181
2.02159 8.02340 9.16330 -0.003399 0.001567 0.000083
5.92248 10.53793 9.38775 0.001922 0.000362 -0.004847
6.20027 1.46861 3.14363 -0.001925 0.009673 0.000761
10.52379 5.62359 9.00325 0.000919 -0.003690 -0.003775
13.03535 4.85376 5.19680 0.002123 0.001306 -0.001901
8.77806 10.83799 6.94043 0.000685 -0.003085 -0.001405
10.23793 9.65562 2.71654 -0.001851 0.001586 -0.005930
1.35712 9.84829 11.91086 -0.000457 -0.001387 -0.001167
1.01500 5.21730 0.49002 -0.000697 -0.002557 0.006913
5.23441 10.29625 2.41738 -0.007923 -0.004008 0.005372
5.38834 11.55913 4.55010 -0.002241 -0.003552 0.000698
2.19275 9.16963 6.18252 0.009910 0.005245 -0.008765
2.05038 7.89590 4.05095 0.002122 0.008469 -0.000237
6.49279 11.49874 6.69988 0.000431 -0.003329 0.000721
7.52412 0.07793 7.71614 -0.006461 0.001516 0.001206
3.62116 1.72441 8.52368 0.002147 -0.001482 0.004341
2.58316 13.08546 7.51853 0.010713 -0.002395 0.001998
5.39359 6.19208 9.67921 0.002390 -0.002097 -0.003971
8.91406 3.28367 11.90425 0.004308 0.002286 0.004850
10.28306 7.68822 0.79573 -0.004024 -0.000754 0.002178
12.04459 9.40640 0.85630 -0.009271 0.002470 -0.010807
10.19925 11.43535 11.00798 0.006942 -0.000742 0.001102
8.44557 9.70582 10.91293 0.005046 0.001845 -0.000400
1.28785 11.79364 0.10339 0.006483 -0.003304 -0.005240
1.84453 12.47386 2.42767 0.004911 -0.002543 0.002666
11.10856 13.01093 3.24081 -0.000822 0.002478 0.003183
10.55481 12.23273 0.96405 0.002922 0.000759 0.000520
1.50939 1.81021 7.62037 0.003515 0.000151 0.000353
10.91954 12.18144 7.69086 -0.002009 -0.001756 -0.001369
9.81211 1.09627 11.94232 0.000975 -0.000465 -0.002026
9.16887 1.86314 0.71740 -0.001723 -0.000290 -0.000946
13.29095 2.66385 1.64677 0.000982 0.001273 0.001677
0.49109 1.84293 12.88791 -0.001590 0.000644 -0.001557
8.97047 4.03392 1.17355 -0.001667 -0.001466 -0.000518
7.04431 5.20381 2.20807 -0.005412 -0.000462 -0.003827
8.48540 4.13348 6.11513 -0.000338 -0.000381 -0.000926
10.39835 2.90503 5.07162 0.004816 -0.002042 -0.000811
7.24952 9.05407 7.21409 -0.003089 0.001054 -0.002549
3.12805 6.10846 7.14378 -0.006366 -0.001372 0.001424
1.11802 10.07646 9.28369 -0.000771 -0.005124 -0.004614
13.42864 12.07332 9.93156 0.008728 0.000314 0.000343
3.58793 0.30955 11.56644 -0.007201 0.001663 -0.002412
4.74959 11.58995 11.06060 -0.002679 -0.002168 0.002335
13.25307 3.35979 11.22147 0.005478 -0.001718 -0.004705
11.51941 3.41888 9.44054 -0.002893 -0.000353 0.001073
1.17045 4.95273 6.88928 -0.001762 -0.002219 -0.004835
2.91769 4.36375 8.54055 -0.002366 -0.005655 -0.004863
11.80404 7.24085 3.70665 0.000380 0.000982 -0.004822
9.73165 8.37625 8.21427 -0.001231 -0.000580 0.000428
7.78870 10.60070 2.45928 0.002955 -0.005062 0.002916
6.36046 12.49279 1.73583 0.009107 0.000920 0.011929
7.84482 1.45840 5.00818 -0.001600 0.002665 -0.001134
9.28614 12.96157 5.73811 -0.002103 0.000671 -0.001861
4.00852 2.73453 3.03511 -0.002982 0.004080 0.006801
2.82125 3.45675 0.95739 -0.005117 0.004507 0.002392
5.85480 1.52174 12.04801 -0.007178 -0.001921 0.003505
7.05960 0.87159 0.62018 0.002063 -0.002581 -0.001753
11.26403 6.58343 10.34905 0.009339 0.000539 0.006913
3.73012 2.85101 12.19587 -0.005308 0.000957 0.002680
-----------------------------------------------------------------------------------
total drift: -0.004682 -0.010622 0.018935
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4300747231 eV
energy without entropy= -1428.4772811606 energy(sigma->0) = -1428.44581020
d Force = 0.3219884E-03[ 0.192E-03, 0.452E-03] d Energy = 0.3339228E-03-0.119E-04
d Force = 0.3850321E+00[ 0.385E+00, 0.385E+00] d Ewald = 0.3850323E+00-0.135E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000334 1 .order -0.000322 -0.000452 -0.000192
(g-gl).g = 0.121E-02 g.g = 0.153E-02 gl.gl = 0.161E-02
g(Force) = 0.153E-02 g(Stress)= 0.000E+00 ortho = 0.129E-03
gamma = 0.75412
trial = 0.27755
opt step = 0.48262 (harmonic = 0.48262) maximal distance =0.00168698
next E = -1428.430134 (d E = -0.00039)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2299146E-04 (-0.4269445E-02)
number of electron 692.0000016 magnetization
augmentation part 29.5152544 magnetization
free energy = -0.142843009841E+04 energy without entropy= -0.142847726906E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.7784746E-04 (-0.9742159E-04)
number of electron 692.0000016 magnetization
augmentation part 29.5152872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9313
0.9313
free energy = -0.142843017625E+04 energy without entropy= -0.142847732526E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
eigenvalue-minimisations : 788
total energy-change (2. order) : 0.5816160E-05 (-0.2416442E-05)
number of electron 692.0000016 magnetization
augmentation part 29.5152872 magnetization
free energy = -0.142843017044E+04 energy without entropy= -0.142847732498E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1046 2 -55.1925 3 -55.2095 4 -57.1244 5 -55.0490
6 -55.2590 7 -55.2744 8 -55.1602 9 -57.1994 10 -57.2217
11 -55.3218 12 -54.4005 13 -54.2834 14 -55.8353 15 -54.3394
16 -54.4536 17 -55.6440 18 -54.2218 19 -54.3181 20 -55.3579
21 -54.3760 22 -54.2092 23 -57.3742 24 -55.4861 25 -55.4816
26 -57.4206 27 -55.3863 28 -55.4937 29 -55.4575 30 -55.3060
31 -57.3516 32 -57.4021 33 -55.2725 34 -54.0751 35 -54.0303
36 -55.3938 37 -53.8450 38 -54.1066 39 -55.5327 40 -54.1010
41 -54.2691 42 -55.2162 43 -54.2266 44 -54.0828 45 -57.2675
46 -55.2941 47 -55.3731 48 -57.2574 49 -55.2386 50 -55.4480
51 -55.2149 52 -55.1622 53 -56.9064 54 -57.4633 55 -55.3329
56 -54.1568 57 -54.2486 58 -55.6542 59 -54.1364 60 -54.2329
61 -55.9345 62 -54.3365 63 -54.5141 64 -55.3581 65 -54.6243
66 -54.4679 67 -57.1753 68 -55.3472 69 -55.3494 70 -57.2385
71 -55.1944 72 -55.2957 73 -55.3391 74 -55.2700 75 -57.2813
76 -57.1285 77 -55.2678 78 -54.1356 79 -54.1887 80 -55.7163
81 -54.0976 82 -54.1498 83 -56.4213 84 -54.9951 85 -54.9803
86 -56.0062 87 -55.1496 88 -54.5918 89 -57.8304 90 -55.5602
91 -55.5692 92 -57.6851 93 -55.3754 94 -55.4025 95 -55.3832
96 -55.3629 97 -57.3056 98 -57.2521 99 -55.3987 100 -54.4959
101 -54.3814 102 -55.8124 103 -54.2612 104 -54.4744 105 -55.4089
106 -53.7351 107 -53.8022 108 -53.6019 109 -53.9292 110 -53.9980
111 -70.2270 112 -70.5740 113 -70.8556 114 -70.8196 115 -70.6472
116 -70.5340 117 -70.5494 118 -70.6503 119 -71.1503 120 -70.7556
121 -77.2324 122 -75.7976 123 -75.7702 124 -75.9028 125 -75.9595
126 -76.8259 127 -76.0483 128 -76.1421 129 -76.0969 130 -76.1070
131 -77.2546 132 -76.0455 133 -75.8939 134 -75.4895 135 -75.7295
136 -77.1678 137 -75.8068 138 -75.9786 139 -75.9699 140 -75.8378
141 -77.0775 142 -76.6565 143 -76.4108 144 -76.0208 145 -75.9452
146 -37.9082 147 -38.0693 148 -37.5811 149 -37.5924 150 -37.7151
151 -37.7284 152 -37.4488 153 -37.4649 154 -37.7210 155 -37.6172
156 -38.3656 157 -38.1700 158 -37.2350 159 -37.3688 160 -36.9307
161 -37.2459 162 -37.2947 163 -37.3839 164 -37.5361 165 -37.3961
166 -38.2504 167 -38.0801 168 -37.1937 169 -37.6767 170 -37.3728
171 -37.3992 172 -37.5758 173 -37.6799 174 -37.9934 175 -37.8262
176 -38.1401 177 -38.2262 178 -37.2367 179 -37.6429 180 -37.3330
181 -37.1591 182 -37.8364 183 -38.0658 184 -38.1479 185 -37.7141
186 -38.2935 187 -38.3300 188 -37.6577 189 -37.6947 190 -37.5520
191 -37.7699 192 -36.8258 193 -37.0020 194 -37.2864 195 -37.5297
196 -39.8052 197 -36.7690
E-fermi : -0.3372 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9492 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3869.24667 -91.18197 -2919.22671 -177.87363 2252.47215 1122.99860
Hartree 5942.86299 9539.82598 6539.54933 -318.78861 1151.04098 209.56096
E(xc) -2772.83404 -2775.02084 -2772.24936 1.09876 5.77156 4.89444
Local -10712.13125-18184.82189-12312.94577 525.98682 -3332.26823 -1252.33592
n-local -1260.09634 -1258.84981 -1258.63533 -8.28325 -0.04901 -5.09245
augment 137.02651 139.32085 140.79398 -0.42216 2.29038 0.19863
Kinetic 11610.75798 11712.15862 11660.55833 -20.48256 -80.56955 -76.10855
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8432733 -13.7515251 -17.3379857 1.2353725 -1.3117082 4.1157058
in kB -12.4127945 -9.0586626 -11.4212032 0.8137878 -0.8640730 2.7111749
external PRESSURE = -10.9642201 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.386E+02 -.227E+02 0.313E+01 -.427E+02 0.260E+02 -.574E+01 0.410E+01 -.337E+01 0.261E+01 -.538E-03 -.152E-03 0.253E-03
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0.485E+02 0.321E+02 -.573E+01 -.532E+02 -.357E+02 0.593E+01 0.472E+01 0.357E+01 -.200E+00 0.352E-03 -.965E-04 0.261E-03
0.656E+02 0.181E+02 0.124E+02 -.698E+02 -.203E+02 -.161E+02 0.418E+01 0.218E+01 0.376E+01 0.210E-03 -.130E-03 0.447E-04
0.653E+02 0.133E+02 -.863E+01 -.709E+02 -.136E+02 0.102E+02 0.556E+01 0.278E+00 -.157E+01 0.297E-03 -.106E-03 0.246E-03
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0.113E+02 -.661E+01 0.423E+02 -.105E+02 0.690E+01 -.481E+02 -.778E+00 -.285E+00 0.589E+01 0.445E-03 0.559E-03 -.113E-03
0.481E+02 -.339E+02 0.471E+02 -.520E+02 0.367E+02 -.505E+02 0.385E+01 -.279E+01 0.334E+01 0.255E-03 0.931E-03 0.270E-03
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-----------------------------------------------------------------------------------------------
0.939E+01 0.604E+01 0.601E+02 -.400E-12 -.401E-12 0.109E-11 -.945E+01 -.608E+01 -.601E+02 0.445E-01 0.201E-01 -.122E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57667 5.94327 11.88556 -0.005414 0.006770 -0.005222
0.27818 6.63476 12.48022 0.007769 0.005849 0.005487
0.37661 7.90510 11.89418 0.000668 -0.011206 0.006561
12.76945 8.02314 10.86143 -0.004504 -0.003324 -0.001350
1.30888 8.84273 12.32318 0.007621 0.002875 0.009736
2.12130 8.42605 13.37136 -0.007714 -0.006177 -0.003217
2.03657 7.14619 0.46806 -0.000746 0.005353 -0.000416
1.11816 6.19981 0.02956 -0.007660 -0.006097 0.001930
2.88890 7.11459 1.68388 -0.008317 -0.006427 0.004718
3.02475 9.25264 0.73669 -0.006021 0.005875 -0.007860
3.65211 9.01192 3.10935 -0.000899 -0.004625 0.000841
4.59112 10.03112 3.25407 0.005217 0.000996 0.000912
4.67426 10.74338 4.45186 0.008387 0.004112 -0.007406
3.81356 10.41435 5.49713 -0.001993 0.006164 0.008437
2.87671 9.38223 5.35968 -0.008152 -0.002503 -0.000117
2.79610 8.68211 4.16997 -0.008729 -0.009679 -0.005975
4.46403 12.20683 7.02456 0.001117 0.010895 0.004772
5.85279 12.30417 7.05268 -0.008668 -0.003864 -0.008965
6.43982 0.02535 7.62988 0.005769 0.003709 0.005168
5.63374 1.03332 8.16002 0.007942 0.003978 0.013885
4.24074 0.94184 8.09161 -0.005286 0.002660 0.008338
3.66085 13.22709 7.52133 0.011294 -0.000167 -0.003546
7.17370 2.04938 9.87322 0.003932 -0.008911 0.005963
7.29624 3.42086 10.43927 0.002846 0.005713 0.008000
6.35040 4.23914 9.81385 -0.000897 -0.011913 -0.003041
5.67427 3.44447 8.76701 0.005458 -0.003403 0.009667
6.14618 5.57050 10.16153 0.012202 0.018844 0.016600
7.00979 6.05129 11.13766 0.000218 -0.001930 -0.008837
7.97924 5.24171 11.73528 0.005831 0.018922 0.011005
8.14542 3.89563 11.43270 -0.009129 -0.018000 -0.009219
8.83355 6.09493 12.58808 -0.002525 -0.000764 -0.006794
7.20616 7.44499 11.61941 0.004360 -0.003198 -0.003183
9.27617 8.54666 12.55591 0.004808 0.000242 0.005173
10.27394 8.48854 0.06397 0.004776 0.004273 0.002137
11.27483 9.45000 0.08707 -0.004624 -0.000949 -0.000636
11.25998 10.49415 12.63670 0.000903 -0.013122 -0.003860
10.23267 10.59544 11.69870 0.012082 0.001571 0.003826
9.24195 9.62019 11.65180 0.004010 0.001130 -0.002926
12.62140 11.92455 0.41795 -0.003039 -0.001356 -0.008749
0.48914 12.05151 0.79787 -0.006964 -0.000818 0.002085
0.80384 12.44267 2.10514 -0.004954 0.002386 0.007216
13.24106 12.73962 2.99470 -0.005230 -0.002003 -0.000971
11.90831 12.72005 2.56031 0.005668 0.000495 -0.001512
11.59340 12.29900 1.28527 0.005742 -0.002166 0.000504
12.57019 12.25989 5.28375 -0.009368 -0.012586 -0.011958
12.62132 12.97331 6.56451 0.004010 0.005211 0.000186
0.21495 0.47828 6.50742 0.004877 -0.006791 -0.011567
0.70735 0.52774 5.08621 0.001865 -0.004997 0.001901
0.63751 1.15927 7.64566 -0.008860 -0.000232 0.003949
13.33105 0.96121 8.79029 0.000418 0.010013 0.005612
12.15808 0.21230 8.75692 0.002265 0.003944 0.003581
11.78990 12.83966 7.66455 -0.006487 -0.004909 -0.001717
11.45658 0.32285 10.04724 -0.002083 -0.001666 -0.003835
0.05625 1.48611 10.20629 0.010783 -0.014893 -0.001795
11.92820 1.46428 12.21731 -0.001429 0.001469 0.001957
10.57908 1.47013 12.61791 0.006757 0.000453 -0.001236
10.21560 1.90978 0.41864 0.002909 0.001671 -0.002043
11.18706 2.37849 1.30429 -0.006567 0.003234 0.008910
12.53193 2.34750 0.92946 -0.005856 0.001682 -0.001759
12.90384 1.88127 13.14261 -0.005381 -0.002077 -0.007074
9.78727 3.36813 3.05932 0.012946 -0.005289 -0.005799
8.83670 4.00038 2.25098 -0.002706 -0.000277 0.001954
7.76365 4.67670 2.83615 -0.004825 0.001575 0.000859
7.63051 4.72449 4.22167 -0.005055 0.002094 -0.006886
8.57883 4.07895 5.02790 -0.008233 0.004575 -0.013186
9.64649 3.39982 4.45479 -0.000965 -0.000583 -0.001850
5.38909 5.34226 5.37817 0.000839 0.005278 0.000129
5.11340 6.47965 6.32937 -0.004674 -0.004804 0.001199
6.22258 7.33374 6.32468 0.006134 -0.009569 -0.011766
7.16510 6.85154 5.29373 -0.012215 -0.004313 0.004167
6.37429 8.40452 7.20154 -0.007375 0.007109 0.006624
5.30851 8.60283 8.06711 0.003020 -0.001754 -0.010289
4.15426 7.81806 8.02316 -0.010551 0.006875 0.010914
4.02343 6.72488 7.16467 0.009753 -0.009016 -0.012446
3.15711 8.42973 8.94610 -0.007324 0.001635 0.000440
5.11295 9.69428 9.04975 -0.004056 0.006220 0.002529
3.05364 10.71411 10.02885 0.002030 -0.014856 -0.012193
1.69273 10.87410 9.74694 -0.000756 -0.007024 -0.005663
1.02622 12.04404 10.09849 -0.003562 -0.002783 -0.000461
1.73281 13.11721 10.64789 -0.001221 0.006326 0.005633
3.05871 12.91467 11.04483 -0.004624 0.005295 0.002770
3.71228 11.71586 10.76198 0.007363 -0.002427 0.000713
1.50553 3.63353 10.03889 0.003972 -0.005862 -0.001397
0.10604 3.05972 10.20921 -0.001556 0.012796 0.011767
12.57468 3.57978 9.22568 0.004474 -0.001988 -0.000787
12.96707 4.27420 8.13262 -0.005320 0.003184 -0.006279
0.90353 4.48957 7.83942 0.003763 -0.002271 -0.008779
1.86549 4.15386 8.72903 0.005479 0.003928 -0.012017
11.07254 5.82707 7.92142 -0.004488 -0.004864 0.013664
10.86028 6.94985 7.00498 0.002726 -0.009240 0.007924
11.50122 6.66372 5.79085 0.001684 -0.001477 -0.003570
12.28972 5.41955 5.97665 -0.012255 0.002683 0.017068
11.37439 7.49047 4.67723 0.000441 -0.000767 0.011173
10.62129 8.63908 4.89776 -0.004169 0.008395 -0.006078
10.10209 8.97052 6.15132 0.002182 -0.005308 0.005832
10.17901 8.13221 7.25060 0.001209 0.002506 -0.002375
9.33005 10.22106 6.03231 -0.016503 0.019372 0.009528
10.09292 9.62960 3.92358 -0.004012 -0.004756 0.026278
8.60884 11.65640 4.15321 -0.000687 -0.009426 -0.007024
7.81153 11.54071 3.01038 0.003011 -0.011154 -0.004246
7.01661 12.60978 2.59737 0.004381 -0.000258 0.003899
7.02321 0.39495 3.34160 -0.005018 0.003225 -0.001119
7.86046 0.52187 4.45538 0.000713 -0.002266 -0.002452
8.65534 12.86670 4.85642 -0.000228 -0.000403 -0.003985
5.57601 1.74644 1.94076 0.003823 0.000543 0.000231
4.38879 2.47583 2.04628 0.004490 -0.005133 -0.005760
3.73943 2.87303 0.88054 0.003642 -0.000824 0.002137
4.25535 2.53798 13.09593 0.006126 -0.002948 0.000308
5.44130 1.80865 13.01508 0.000637 -0.005647 0.003806
6.12192 1.42009 0.69742 -0.005298 -0.000752 -0.003695
12.04352 6.83619 10.96550 0.002326 -0.011117 0.004001
3.39743 8.43050 1.83605 -0.001971 0.004254 0.012260
6.19896 2.14230 8.84532 -0.003753 -0.005552 0.002511
8.40609 7.43339 12.37503 -0.006410 -0.009923 -0.001791
13.41533 12.94896 4.39426 0.002740 0.003882 0.009429
12.28617 1.05072 10.90005 0.002017 0.002785 -0.002004
6.69886 5.60015 4.87000 0.005037 0.006865 -0.001088
3.75854 9.59296 9.49137 -0.008739 0.006096 0.000649
12.04147 4.99297 7.32649 -0.007358 0.006360 -0.006514
9.30512 10.53898 4.67116 0.000364 -0.002244 0.002282
3.77560 11.03915 6.71856 -0.001128 -0.006221 0.004724
12.14373 4.82504 12.13334 0.001201 -0.001975 0.002005
12.53709 8.92346 10.06700 -0.001072 0.005008 -0.003838
3.08412 6.18615 2.45316 -0.005331 0.003267 0.011848
3.34466 10.42157 0.58904 -0.001446 -0.008403 0.003021
12.29632 11.43049 12.63122 0.013617 0.013944 0.001052
7.73418 1.02849 10.23252 -0.008957 0.011766 0.000757
4.82941 3.82288 7.96698 -0.009626 0.003169 -0.012661
9.74854 5.73268 13.30983 0.010668 0.003651 0.009935
6.49817 8.41743 11.40541 0.004928 0.004521 -0.009726
10.93815 2.75530 2.61646 -0.000818 0.000237 -0.003780
11.95301 11.23187 5.03815 0.006720 0.011661 0.004336
1.54777 1.25573 4.59055 0.004309 -0.001055 -0.000828
10.33862 13.27694 10.28709 -0.001027 0.002247 -0.003193
2.27527 3.72157 11.00198 0.004011 -0.002196 -0.003474
1.23727 1.00401 10.85022 -0.006709 0.014244 0.001792
4.69160 4.39249 5.08886 -0.000503 0.001110 0.003796
8.16066 7.41269 4.85748 0.009411 0.006275 -0.008424
2.02131 8.02334 9.16321 0.001246 0.003986 -0.001326
5.92227 10.53803 9.38752 0.000279 0.001441 -0.005360
6.20038 1.46878 3.14354 0.001432 0.008540 0.006569
10.52364 5.62332 9.00321 0.003685 -0.001132 -0.010789
13.03512 4.85386 5.19662 0.007549 -0.003423 -0.008262
8.77781 10.83815 6.94057 0.008290 -0.011904 -0.013796
10.23787 9.65557 2.71671 -0.000125 0.001872 -0.022908
1.35729 9.84810 11.91092 -0.001042 -0.006462 0.000438
1.01473 5.21709 0.49036 0.000249 0.003009 0.005102
5.23429 10.29612 2.41730 -0.007885 -0.003706 0.006920
5.38849 11.55905 4.55000 -0.005023 -0.006136 0.001331
2.19269 9.16997 6.18271 0.014852 0.007203 -0.014422
2.05008 7.89621 4.05107 0.004644 0.011062 0.000787
6.49279 11.49892 6.69992 0.001566 -0.003906 0.000485
7.52410 0.07781 7.71650 -0.006122 0.001962 0.001316
3.62120 1.72410 8.52425 0.003341 -0.000593 0.004753
2.58331 13.08548 7.51862 0.006673 -0.002102 0.002800
5.39414 6.19240 9.67907 -0.001369 -0.001062 -0.007001
8.91391 3.28372 11.90466 0.006339 0.000976 0.006232
10.28291 7.68860 0.79594 -0.003986 -0.000686 0.001566
12.04471 9.40644 0.85641 -0.009676 0.002752 -0.010811
10.19997 11.43526 11.00781 0.006527 0.001513 -0.001052
8.44594 9.70598 10.91269 0.007667 0.002067 0.000993
1.28806 11.79361 0.10339 0.009244 -0.003902 -0.006456
1.84477 12.47364 2.42772 0.006998 -0.002146 0.003155
11.10882 13.01097 3.24075 -0.002496 0.003711 0.005099
10.55503 12.23285 0.96396 0.004322 0.000845 0.000899
1.50957 1.81003 7.62043 0.006494 0.002050 -0.000448
10.91957 12.18158 7.69074 -0.002514 -0.001940 -0.001295
9.81224 1.09615 11.94231 -0.001526 -0.001361 -0.004423
9.16887 1.86306 0.71721 -0.001416 -0.000223 -0.000678
13.29080 2.66392 1.64676 0.001436 0.001399 0.001797
0.49115 1.84300 12.88794 -0.001904 0.000809 -0.001699
8.97043 4.03374 1.17341 -0.001368 -0.001952 -0.000206
7.04414 5.20354 2.20771 -0.003621 -0.001810 -0.002166
8.48525 4.13360 6.11491 0.000087 -0.000566 0.001115
10.39828 2.90529 5.07150 0.005834 -0.002893 -0.000470
7.24918 9.05422 7.21398 -0.002237 0.000547 -0.003725
3.12800 6.10821 7.14352 -0.007275 -0.000900 0.002220
1.11787 10.07651 9.28342 0.001464 -0.001721 -0.002398
13.42857 12.07337 9.93144 0.010318 0.000858 0.000721
3.58773 0.30941 11.56650 -0.007596 0.000813 -0.002599
4.74943 11.58977 11.06090 -0.007468 -0.001472 0.000959
13.25342 3.35982 11.22146 0.006391 -0.001802 -0.007536
11.51951 3.41884 9.44059 -0.003470 -0.000393 0.001725
1.17025 4.95244 6.88876 -0.002483 -0.005176 0.001109
2.91771 4.36333 8.53987 -0.000724 -0.005609 -0.004576
11.80373 7.24074 3.70674 0.002293 0.000596 -0.009092
9.73150 8.37619 8.21430 -0.001793 -0.000359 0.002494
7.78854 10.60081 2.45937 0.003263 -0.001749 0.004995
6.36042 12.49289 1.73584 0.009372 0.001534 0.012660
7.84472 1.45838 5.00806 -0.001153 0.009049 0.003023
9.28604 12.96173 5.73819 -0.002861 0.000319 -0.003262
4.00879 2.73466 3.03532 -0.003305 0.004489 0.005642
2.82138 3.45682 0.95761 -0.010715 0.008390 0.002298
5.85446 1.52137 12.04804 -0.007740 -0.001590 0.002997
7.05946 0.87147 0.62018 0.002227 -0.002626 -0.002256
11.26411 6.58324 10.34922 0.006940 -0.000041 0.004909
3.72996 2.85092 12.19603 -0.006806 0.001584 0.001107
-----------------------------------------------------------------------------------
total drift: -0.014437 -0.019781 0.019810
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4301704376 eV
energy without entropy= -1428.4773249803 energy(sigma->0) = -1428.44588862
d Force = 0.9042261E-04[ 0.390E-04, 0.142E-03] d Energy = 0.9571444E-04-0.529E-05
d Force = 0.2841357E+00[ 0.284E+00, 0.284E+00] d Ewald = 0.2841347E+00 0.104E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1519718E-03 (-0.7158875E-02)
number of electron 692.0000016 magnetization
augmentation part 29.5149060 magnetization
free energy = -0.142843032823E+04 energy without entropy= -0.142847743918E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1234713E-03 (-0.1586983E-03)
number of electron 692.0000016 magnetization
augmentation part 29.5152108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9510
0.9510
free energy = -0.142843045170E+04 energy without entropy= -0.142847761578E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.9817188E-05 (-0.4111223E-05)
number of electron 692.0000016 magnetization
augmentation part 29.5152108 magnetization
free energy = -0.142843044188E+04 energy without entropy= -0.142847757784E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1046 2 -55.1922 3 -55.2094 4 -57.1249 5 -55.0490
6 -55.2585 7 -55.2742 8 -55.1602 9 -57.1991 10 -57.2220
11 -55.3217 12 -54.4006 13 -54.2835 14 -55.8350 15 -54.3390
16 -54.4535 17 -55.6437 18 -54.2221 19 -54.3179 20 -55.3577
21 -54.3758 22 -54.2093 23 -57.3745 24 -55.4862 25 -55.4822
26 -57.4194 27 -55.3862 28 -55.4936 29 -55.4580 30 -55.3061
31 -57.3520 32 -57.4027 33 -55.2727 34 -54.0752 35 -54.0303
36 -55.3940 37 -53.8452 38 -54.1069 39 -55.5328 40 -54.1007
41 -54.2688 42 -55.2161 43 -54.2264 44 -54.0826 45 -57.2681
46 -55.2939 47 -55.3730 48 -57.2574 49 -55.2386 50 -55.4480
51 -55.2153 52 -55.1623 53 -56.9068 54 -57.4633 55 -55.3329
56 -54.1566 57 -54.2485 58 -55.6542 59 -54.1361 60 -54.2325
61 -55.9344 62 -54.3360 63 -54.5139 64 -55.3579 65 -54.6239
66 -54.4675 67 -57.1746 68 -55.3470 69 -55.3499 70 -57.2384
71 -55.1944 72 -55.2954 73 -55.3393 74 -55.2701 75 -57.2822
76 -57.1286 77 -55.2677 78 -54.1356 79 -54.1883 80 -55.7158
81 -54.0971 82 -54.1498 83 -56.4210 84 -54.9948 85 -54.9800
86 -56.0060 87 -55.1492 88 -54.5914 89 -57.8316 90 -55.5603
91 -55.5691 92 -57.6844 93 -55.3756 94 -55.4030 95 -55.3833
96 -55.3629 97 -57.3075 98 -57.2512 99 -55.3988 100 -54.4959
101 -54.3810 102 -55.8122 103 -54.2612 104 -54.4745 105 -55.4083
106 -53.7344 107 -53.8018 108 -53.6014 109 -53.9287 110 -53.9976
111 -70.2287 112 -70.5733 113 -70.8537 114 -70.8215 115 -70.6469
116 -70.5334 117 -70.5494 118 -70.6514 119 -71.1515 120 -70.7564
121 -77.2313 122 -75.7971 123 -75.7710 124 -75.9024 125 -75.9606
126 -76.8274 127 -76.0498 128 -76.1399 129 -76.0963 130 -76.1075
131 -77.2562 132 -76.0473 133 -75.8932 134 -75.4906 135 -75.7295
136 -77.1684 137 -75.8056 138 -75.9779 139 -75.9708 140 -75.8381
141 -77.0780 142 -76.6584 143 -76.4088 144 -76.0243 145 -75.9425
146 -37.9069 147 -38.0686 148 -37.5831 149 -37.5938 150 -37.7165
151 -37.7313 152 -37.4489 153 -37.4670 154 -37.7225 155 -37.6174
156 -38.3657 157 -38.1701 158 -37.2341 159 -37.3697 160 -36.9314
161 -37.2457 162 -37.2928 163 -37.3833 164 -37.5354 165 -37.3949
166 -38.2493 167 -38.0817 168 -37.1935 169 -37.6756 170 -37.3714
171 -37.3987 172 -37.5751 173 -37.6792 174 -37.9914 175 -37.8253
176 -38.1400 177 -38.2247 178 -37.2366 179 -37.6442 180 -37.3332
181 -37.1597 182 -37.8386 183 -38.0642 184 -38.1469 185 -37.7159
186 -38.2920 187 -38.3304 188 -37.6585 189 -37.6956 190 -37.5527
191 -37.7694 192 -36.8224 193 -37.0017 194 -37.2864 195 -37.5281
196 -39.8079 197 -36.7680
E-fermi : -0.3373 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9509 2.00000
2 -22.6546 2.00000
3 -22.6282 2.00000
4 -22.5765 2.00000
5 -22.5756 2.00000
6 -22.5286 2.00000
7 -22.5122 2.00000
8 -22.4911 2.00000
9 -22.4252 2.00000
10 -22.3973 2.00000
11 -22.3557 2.00000
12 -22.3525 2.00000
13 -22.3084 2.00000
14 -22.2515 2.00000
15 -22.1806 2.00000
16 -22.0519 2.00000
17 -22.0373 2.00000
18 -21.9335 2.00000
19 -21.8821 2.00000
20 -21.8520 2.00000
21 -21.8361 2.00000
22 -21.8130 2.00000
23 -21.7578 2.00000
24 -21.6951 2.00000
25 -21.4666 2.00000
26 -20.2421 2.00000
27 -19.9016 2.00000
28 -19.8430 2.00000
29 -19.8334 2.00000
30 -19.7324 2.00000
31 -19.6945 2.00000
32 -19.6879 2.00000
33 -19.6560 2.00000
34 -19.6136 2.00000
35 -19.3376 2.00000
36 -18.1265 2.00000
37 -18.0551 2.00000
38 -17.9319 2.00000
39 -17.8925 2.00000
40 -17.7035 2.00000
41 -17.2439 2.00000
42 -17.0885 2.00000
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44 -16.9306 2.00000
45 -16.8586 2.00000
46 -16.8014 2.00000
47 -16.7250 2.00000
48 -16.6455 2.00000
49 -16.5479 2.00000
50 -16.3523 2.00000
51 -15.9793 2.00000
52 -15.9077 2.00000
53 -15.8161 2.00000
54 -15.7080 2.00000
55 -15.5767 2.00000
56 -15.3205 2.00000
57 -15.2379 2.00000
58 -15.2049 2.00000
59 -15.0312 2.00000
60 -14.9618 2.00000
61 -14.9467 2.00000
62 -14.7372 2.00000
63 -14.7056 2.00000
64 -14.6765 2.00000
65 -14.3793 2.00000
66 -14.2894 2.00000
67 -14.2466 2.00000
68 -14.1827 2.00000
69 -14.1513 2.00000
70 -14.1313 2.00000
71 -14.0434 2.00000
72 -13.9836 2.00000
73 -13.9412 2.00000
74 -13.9316 2.00000
75 -13.8818 2.00000
76 -13.8213 2.00000
77 -13.6649 2.00000
78 -13.5912 2.00000
79 -13.4451 2.00000
80 -13.3342 2.00000
81 -12.9972 2.00000
82 -12.8741 2.00000
83 -12.8464 2.00000
84 -12.7374 2.00000
85 -12.6136 2.00000
86 -12.5216 2.00000
87 -12.5098 2.00000
88 -12.4569 2.00000
89 -12.4006 2.00000
90 -12.2397 2.00000
91 -12.1298 2.00000
92 -11.9595 2.00000
93 -11.9179 2.00000
94 -11.6974 2.00000
95 -11.6636 2.00000
96 -11.5728 2.00000
97 -11.4193 2.00000
98 -11.4056 2.00000
99 -11.2746 2.00000
100 -11.1611 2.00000
101 -11.1260 2.00000
102 -11.0245 2.00000
103 -10.9963 2.00000
104 -10.9523 2.00000
105 -10.9326 2.00000
106 -10.8522 2.00000
107 -10.7885 2.00000
108 -10.6439 2.00000
109 -10.6089 2.00000
110 -10.5241 2.00000
111 -10.5003 2.00000
112 -10.4807 2.00000
113 -10.3736 2.00000
114 -10.3317 2.00000
115 -10.2899 2.00000
116 -10.2279 2.00000
117 -10.2192 2.00000
118 -10.1578 2.00000
119 -10.1326 2.00000
120 -10.0559 2.00000
121 -10.0063 2.00000
122 -9.9597 2.00000
123 -9.8727 2.00000
124 -9.7508 2.00000
125 -9.6650 2.00000
126 -9.5271 2.00000
127 -9.4240 2.00000
128 -9.3703 2.00000
129 -9.2805 2.00000
130 -9.1701 2.00000
131 -9.1319 2.00000
132 -9.0686 2.00000
133 -9.0571 2.00000
134 -8.9966 2.00000
135 -8.9016 2.00000
136 -8.8125 2.00000
137 -8.7700 2.00000
138 -8.7531 2.00000
139 -8.7396 2.00000
140 -8.6607 2.00000
141 -8.6510 2.00000
142 -8.4223 2.00000
143 -8.3558 2.00000
144 -8.3056 2.00000
145 -8.2365 2.00000
146 -8.0976 2.00000
147 -8.0617 2.00000
148 -8.0309 2.00000
149 -7.9711 2.00000
150 -7.8621 2.00000
151 -7.8175 2.00000
152 -7.8002 2.00000
153 -7.7512 2.00000
154 -7.7369 2.00000
155 -7.6703 2.00000
156 -7.6242 2.00000
157 -7.5818 2.00000
158 -7.5251 2.00000
159 -7.4837 2.00000
160 -7.3794 2.00000
161 -7.3451 2.00000
162 -7.2997 2.00000
163 -7.2559 2.00000
164 -7.1695 2.00000
165 -7.1461 2.00000
166 -7.1111 2.00000
167 -7.0937 2.00000
168 -7.0773 2.00000
169 -7.0707 2.00000
170 -7.0596 2.00000
171 -7.0030 2.00000
172 -6.9818 2.00000
173 -6.9680 2.00000
174 -6.9578 2.00000
175 -6.9179 2.00000
176 -6.8874 2.00000
177 -6.8654 2.00000
178 -6.8448 2.00000
179 -6.8072 2.00000
180 -6.7746 2.00000
181 -6.7662 2.00000
182 -6.7479 2.00000
183 -6.6992 2.00000
184 -6.6908 2.00000
185 -6.6427 2.00000
186 -6.6353 2.00000
187 -6.6117 2.00000
188 -6.5900 2.00000
189 -6.5382 2.00000
190 -6.5240 2.00000
191 -6.4717 2.00000
192 -6.4325 2.00000
193 -6.4125 2.00000
194 -6.3900 2.00000
195 -6.3495 2.00000
196 -6.3341 2.00000
197 -6.3280 2.00000
198 -6.3128 2.00000
199 -6.2902 2.00000
200 -6.2454 2.00000
201 -6.2261 2.00000
202 -6.1820 2.00000
203 -6.1457 2.00000
204 -6.1323 2.00000
205 -6.1003 2.00000
206 -6.0735 2.00000
207 -6.0623 2.00000
208 -6.0557 2.00000
209 -6.0051 2.00000
210 -5.9796 2.00000
211 -5.9604 2.00000
212 -5.9485 2.00000
213 -5.9044 2.00000
214 -5.8955 2.00000
215 -5.8697 2.00000
216 -5.8622 2.00000
217 -5.8448 2.00000
218 -5.8188 2.00000
219 -5.8077 2.00000
220 -5.7778 2.00000
221 -5.7522 2.00000
222 -5.7247 2.00000
223 -5.7062 2.00000
224 -5.6622 2.00000
225 -5.6409 2.00000
226 -5.6321 2.00000
227 -5.5912 2.00000
228 -5.5715 2.00000
229 -5.5282 2.00000
230 -5.5008 2.00000
231 -5.4878 2.00000
232 -5.4701 2.00000
233 -5.4618 2.00000
234 -5.4132 2.00000
235 -5.4052 2.00000
236 -5.3517 2.00000
237 -5.3259 2.00000
238 -5.3073 2.00000
239 -5.2787 2.00000
240 -5.2555 2.00000
241 -5.2348 2.00000
242 -5.2082 2.00000
243 -5.1856 2.00000
244 -5.1542 2.00000
245 -5.1286 2.00000
246 -5.1239 2.00000
247 -5.0717 2.00000
248 -5.0545 2.00000
249 -5.0433 2.00000
250 -5.0302 2.00000
251 -5.0101 2.00000
252 -4.9606 2.00000
253 -4.9305 2.00000
254 -4.9166 2.00000
255 -4.8871 2.00000
256 -4.8650 2.00000
257 -4.8014 2.00000
258 -4.7898 2.00000
259 -4.7704 2.00000
260 -4.7363 2.00000
261 -4.7215 2.00000
262 -4.6818 2.00000
263 -4.6467 2.00000
264 -4.5976 2.00000
265 -4.5811 2.00000
266 -4.5159 2.00000
267 -4.4408 2.00000
268 -4.3481 2.00000
269 -4.2904 2.00000
270 -4.2718 2.00000
271 -4.2502 2.00000
272 -4.0995 2.00000
273 -4.0964 2.00000
274 -4.0623 2.00000
275 -4.0361 2.00000
276 -3.9483 2.00000
277 -3.9417 2.00000
278 -3.8176 2.00000
279 -3.7644 2.00000
280 -3.6589 2.00000
281 -3.5582 2.00000
282 -3.5160 2.00000
283 -3.4138 2.00000
284 -3.4038 2.00000
285 -3.3690 2.00000
286 -3.3529 2.00000
287 -3.2140 2.00000
288 -3.0942 2.00000
289 -3.0076 2.00000
290 -2.9384 2.00000
291 -2.8884 2.00000
292 -2.8610 2.00000
293 -2.8261 2.00000
294 -2.8203 2.00000
295 -2.8019 2.00000
296 -2.7638 2.00000
297 -2.7364 2.00000
298 -2.7061 2.00000
299 -2.6953 2.00000
300 -2.6353 2.00000
301 -2.5893 2.00000
302 -2.5787 2.00000
303 -2.5501 2.00000
304 -2.5166 2.00000
305 -2.4652 2.00000
306 -2.4443 2.00000
307 -2.4247 2.00000
308 -2.3409 2.00000
309 -2.3274 2.00000
310 -2.3251 2.00000
311 -2.3057 2.00000
312 -2.2752 2.00000
313 -2.2588 2.00000
314 -2.2374 2.00000
315 -2.1895 2.00000
316 -2.1699 2.00000
317 -2.1395 2.00000
318 -2.0252 2.00000
319 -1.9376 2.00000
320 -1.8884 2.00000
321 -1.8454 2.00000
322 -1.8188 2.00000
323 -1.8012 2.00000
324 -1.7671 2.00000
325 -1.7547 2.00000
326 -1.7431 2.00000
327 -1.7292 2.00000
328 -1.6968 2.00000
329 -1.6425 2.00000
330 -1.5974 2.00000
331 -1.5890 2.00000
332 -1.5159 2.00000
333 -1.5037 2.00000
334 -1.4503 2.00000
335 -1.4438 2.00000
336 -1.4195 2.00000
337 -1.4021 2.00000
338 -1.3648 2.00000
339 -1.3498 2.00000
340 -1.2754 2.00000
341 -1.1581 2.00000
342 -0.8492 2.00177
343 -0.6786 2.03653
344 -0.5953 2.06970
345 -0.4963 1.97752
346 -0.4758 1.91447
347 0.5311 -0.00000
348 0.6409 -0.00000
349 0.8334 -0.00000
350 0.8918 -0.00000
351 1.0712 -0.00000
352 1.1900 -0.00000
353 1.6522 -0.00000
354 1.6778 -0.00000
355 1.8230 -0.00000
356 1.8449 -0.00000
357 1.8935 -0.00000
358 1.9647 -0.00000
359 1.9763 -0.00000
360 2.1617 -0.00000
361 2.2231 -0.00000
362 2.7327 -0.00000
363 2.9710 -0.00000
364 3.0686 -0.00000
365 3.0795 -0.00000
366 3.1292 -0.00000
367 3.2196 -0.00000
368 3.2422 -0.00000
369 3.2799 -0.00000
370 3.3538 -0.00000
371 3.3669 -0.00000
372 3.4110 -0.00000
373 3.4348 -0.00000
374 3.5269 -0.00000
375 3.6000 -0.00000
376 3.6018 -0.00000
377 3.6420 -0.00000
378 3.6727 -0.00000
379 3.7432 -0.00000
380 3.8353 -0.00000
381 3.8716 -0.00000
382 4.0509 -0.00000
383 4.1223 -0.00000
384 4.2284 -0.00000
385 4.4521 -0.00000
386 4.6147 -0.00000
387 4.6456 -0.00000
388 4.6724 -0.00000
389 4.7032 -0.00000
390 4.7248 -0.00000
391 4.7798 -0.00000
392 4.8080 -0.00000
393 4.8517 -0.00000
394 4.8785 -0.00000
395 4.9220 -0.00000
396 4.9939 0.00000
397 5.0157 0.00000
398 5.0383 0.00000
399 5.0584 0.00000
400 5.0825 0.00000
401 5.1068 0.00000
402 5.1525 0.00000
403 5.1608 0.00000
404 5.1901 0.00000
405 5.2762 0.00000
406 5.3083 0.00000
407 5.4399 0.00000
408 5.4862 0.00000
409 5.5323 0.00000
410 5.5909 0.00000
411 5.6748 0.00000
412 5.7428 0.00000
413 5.7723 0.00000
414 5.8640 0.00000
415 5.9471 0.00000
416 6.0146 0.00000
417 6.0630 0.00000
418 6.1554 0.00000
419 6.2116 0.00000
420 6.2435 0.00000
421 6.2894 0.00000
422 6.3478 0.00000
423 6.3969 0.00000
424 6.4290 0.00000
425 6.4433 0.00000
426 6.5008 0.00000
427 6.5833 0.00000
428 6.6344 0.00000
429 6.6603 0.00000
430 6.7428 0.00000
431 6.7748 0.00000
432 6.7920 0.00000
433 6.8011 0.00000
434 6.8595 0.00000
435 6.8648 0.00000
436 6.9215 0.00000
437 6.9494 0.00000
438 6.9826 0.00000
439 7.0050 0.00000
440 7.0515 0.00000
441 7.0736 0.00000
442 7.0970 0.00000
443 7.1425 0.00000
444 7.2044 0.00000
445 7.2056 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.004 8.418 -0.008 0.005
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.004 0.002 -4.287 0.005 -0.004 8.393
0.004 0.006 8.418 -0.008 0.005 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.005 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.120 -4.354 -0.449 -0.029 -0.318 -0.105 -0.003 -0.071
-4.354 2.230 0.284 0.051 0.243 0.067 0.003 0.046
-0.449 0.284 1.880 -0.203 0.251 0.203 -0.040 0.036
-0.029 0.051 -0.203 1.400 0.205 -0.040 0.119 0.027
-0.318 0.243 0.251 0.205 1.532 0.035 0.027 0.131
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-0.071 0.046 0.036 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3869.32856 -92.48560 -2918.04238 -177.28853 2251.83935 1122.83483
Hartree 5942.69436 9539.16128 6540.16815 -318.43969 1150.80419 209.42608
E(xc) -2772.83225 -2775.02113 -2772.24325 1.09983 5.76999 4.89403
Local -10711.86462-18182.95578-12314.66636 525.08988 -3331.46304 -1252.02776
n-local -1260.09023 -1258.85146 -1258.63958 -8.28828 -0.05201 -5.09090
augment 137.02741 139.32174 140.79318 -0.42417 2.29162 0.19827
Kinetic 11610.76579 11712.20486 11660.47234 -20.50707 -80.51240 -76.08588
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8105549 -13.8085482 -17.3403468 1.2419631 -1.3222990 4.1486732
in kB -12.3912415 -9.0962259 -11.4227585 0.8181292 -0.8710496 2.7328918
external PRESSURE = -10.9700753 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.940E+01 0.604E+01 0.601E+02 0.101E-11 -.316E-12 0.639E-13 -.942E+01 -.606E+01 -.602E+02 0.139E-01 0.362E-02 0.726E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57640 5.94308 11.88578 -0.000179 0.001188 -0.000091
0.27800 6.63452 12.48050 0.005208 0.003160 0.004869
0.37648 7.90463 11.89440 0.007922 0.001823 0.006876
12.76936 8.02288 10.86150 -0.000222 -0.002469 0.000826
1.30903 8.84239 12.32351 -0.005153 0.001511 -0.003304
2.12123 8.42576 13.37152 -0.003319 -0.003474 0.000180
2.03641 7.14609 0.46838 -0.005342 -0.005619 0.000077
1.11787 6.19966 0.02990 -0.002639 -0.006347 0.006420
2.88854 7.11447 1.68439 -0.008876 -0.005662 0.001482
3.02468 9.25250 0.73668 -0.007377 -0.003619 -0.004011
3.65208 9.01188 3.10953 -0.003865 -0.006985 -0.003107
4.59120 10.03105 3.25419 -0.000894 -0.004887 -0.000338
4.67435 10.74332 4.45184 0.008562 0.005155 -0.005431
3.81363 10.41446 5.49711 -0.002271 0.006958 0.010104
2.87671 9.38250 5.35967 -0.008413 -0.004294 -0.001419
2.79589 8.68222 4.17011 -0.000753 -0.002668 -0.007067
4.46417 12.20720 7.02462 -0.005149 -0.002775 -0.000336
5.85279 12.30434 7.05265 -0.003652 -0.004511 -0.007351
6.43991 0.02535 7.63019 0.000384 0.001952 0.002646
5.63383 1.03317 8.16040 0.005984 0.008416 0.015431
4.24081 0.94177 8.09211 -0.000872 0.003328 0.007448
3.66103 13.22728 7.52154 0.007624 -0.004207 -0.004775
7.17378 2.04936 9.87389 -0.007710 -0.001441 -0.003323
7.29633 3.42088 10.43980 -0.008433 -0.000604 -0.005350
6.35058 4.23918 9.81414 -0.003428 -0.002601 -0.001869
5.67447 3.44461 8.76734 -0.005431 -0.008671 -0.004673
6.14652 5.57088 10.16167 0.005987 0.001861 0.004235
7.00989 6.05144 11.13761 0.011445 0.007211 0.003945
7.97920 5.24197 11.73556 0.010436 0.001255 0.007604
8.14524 3.89532 11.43294 0.000348 0.010963 0.009547
8.83375 6.09530 12.58816 0.002869 -0.010215 -0.000232
7.20655 7.44535 11.61914 -0.003189 -0.003200 -0.007508
9.27638 8.54681 12.55579 0.007281 0.006716 0.002788
10.27402 8.48879 0.06396 0.004530 0.002711 0.004940
11.27496 9.45020 0.08712 -0.005416 -0.004155 -0.002365
11.26058 10.49411 12.63659 -0.000935 -0.011002 -0.002841
10.23346 10.59552 11.69862 0.002671 -0.004503 -0.000083
9.24248 9.62033 11.65156 0.006467 0.002664 -0.000887
12.62175 11.92458 0.41771 -0.002751 0.002281 0.004238
0.48943 12.05148 0.79792 -0.001616 -0.001316 -0.001166
0.80414 12.44268 2.10525 -0.003652 -0.000348 0.003146
13.24133 12.73958 2.99473 -0.001098 0.000796 -0.000301
11.90867 12.72020 2.56030 0.001088 -0.001589 -0.003763
11.59379 12.29904 1.28525 0.004802 -0.001406 -0.002561
12.57024 12.25987 5.28350 -0.000175 0.005157 -0.000071
12.62140 12.97337 6.56449 0.003814 0.001736 -0.007488
0.21518 0.47814 6.50729 0.004084 -0.003896 -0.003273
0.70776 0.52757 5.08631 0.004482 -0.003669 -0.004393
0.63763 1.15921 7.64563 -0.004952 0.001675 0.002349
13.33115 0.96146 8.79027 -0.002999 0.003187 0.001304
12.15814 0.21251 8.75678 -0.000567 0.000971 0.002051
11.78984 12.83971 7.66439 -0.000594 0.001674 0.002214
11.45653 0.32295 10.04705 0.003907 0.003026 -0.001467
0.05634 1.48604 10.20620 0.011350 -0.004981 0.002875
11.92827 1.46431 12.21730 0.001480 0.000695 -0.005235
10.57921 1.47007 12.61776 0.003167 0.001138 0.002061
10.21568 1.90977 0.41849 -0.002796 0.000318 -0.001527
11.18692 2.37849 1.30431 -0.002908 0.002506 0.003666
12.53176 2.34756 0.92937 -0.001018 0.001641 -0.000855
12.90379 1.88130 13.14246 -0.001921 0.001292 0.001666
9.78736 3.36808 3.05913 0.006172 -0.002934 -0.002954
8.83663 4.00015 2.25085 -0.003918 0.002127 -0.001273
7.76349 4.67654 2.83589 -0.004918 0.001653 -0.002767
7.63033 4.72447 4.22135 -0.007655 0.003679 -0.006520
8.57865 4.07905 5.02754 -0.006090 0.003321 -0.005960
9.64637 3.39991 4.45458 0.002091 -0.001279 -0.000921
5.38897 5.34230 5.37788 -0.003012 -0.001284 -0.000070
5.11315 6.47952 6.32916 0.003855 -0.003326 -0.002673
6.22242 7.33361 6.32435 0.002179 -0.000583 -0.002177
7.16478 6.85168 5.29355 0.003772 -0.006246 -0.008919
6.37397 8.40455 7.20134 -0.003925 0.002013 0.000185
5.30831 8.60278 8.06687 -0.007025 0.002273 -0.000450
4.15396 7.81804 8.02321 -0.006495 -0.002398 0.000214
4.02337 6.72463 7.16437 -0.000373 -0.000141 0.000609
3.15675 8.42969 8.94603 -0.001020 0.001104 -0.001160
5.11260 9.69443 9.04974 0.000831 -0.001592 -0.006314
3.05352 10.71386 10.02877 -0.001919 -0.005984 -0.007568
1.69258 10.87407 9.74684 -0.001116 -0.005249 -0.004879
1.02611 12.04413 10.09853 0.000412 -0.008865 -0.002946
1.73262 13.11725 10.64797 0.000789 0.005441 0.005672
3.05840 12.91455 11.04495 0.000065 0.001512 0.002208
3.71209 11.71569 10.76215 0.002464 -0.003490 -0.001160
1.50585 3.63337 10.03841 -0.000571 -0.003769 -0.002954
0.10623 3.05992 10.20920 0.001692 0.006585 0.002067
12.57481 3.57975 9.22564 -0.002378 0.000160 -0.001439
12.96676 4.27416 8.13236 0.008940 0.000125 -0.002803
0.90353 4.48924 7.83902 -0.001950 -0.000034 -0.010245
1.86569 4.15359 8.72846 -0.004945 0.001566 -0.012592
11.07235 5.82702 7.92152 0.000841 -0.004491 0.000464
10.86018 6.94972 7.00516 0.002249 -0.001967 0.001851
11.50109 6.66375 5.79081 -0.000754 -0.004495 0.007299
12.28942 5.41955 5.97669 -0.000044 -0.003752 0.001965
11.37425 7.49049 4.67736 0.000378 0.002083 0.002013
10.62114 8.63920 4.89779 -0.003233 0.003472 0.000930
10.10201 8.97042 6.15150 -0.003433 0.007370 -0.000279
10.17894 8.13218 7.25072 0.001586 -0.001120 -0.001053
9.32970 10.22137 6.03246 0.000939 -0.004051 -0.004380
10.09274 9.62955 3.92387 -0.002630 0.001117 -0.006431
8.60879 11.65647 4.15316 -0.000103 -0.006284 -0.005303
7.81149 11.54079 3.01047 0.000034 -0.007726 -0.006708
7.01658 12.61002 2.59748 0.007220 -0.006892 0.003901
7.02317 0.39506 3.34160 -0.003281 0.008817 0.003245
7.86050 0.52200 4.45542 -0.003998 -0.001896 -0.007377
8.65524 12.86687 4.85636 0.004149 -0.003846 -0.000091
5.57615 1.74657 1.94091 0.000801 0.000865 -0.007939
4.38893 2.47590 2.04631 0.000199 -0.000381 0.003464
3.73941 2.87321 0.88064 0.005485 -0.003181 0.005261
4.25519 2.53790 13.09609 0.002914 -0.000935 -0.002134
5.44100 1.80841 13.01512 0.000364 -0.005744 0.005812
6.12173 1.42001 0.69737 -0.000314 -0.003239 0.000964
12.04356 6.83580 10.96570 0.001302 -0.003482 -0.000392
3.39714 8.43029 1.83614 0.003321 0.010788 0.020918
6.19897 2.14212 8.84562 0.001262 0.007374 0.011328
8.40631 7.43365 12.37489 -0.006663 -0.008413 -0.001027
13.41564 12.94900 4.39424 0.000518 0.001283 0.008854
12.28637 1.05094 10.89999 -0.007223 -0.005140 -0.006720
6.69855 5.60007 4.86965 0.010432 0.015712 0.000848
3.75828 9.59291 9.49132 -0.007251 0.004677 0.000503
12.04128 4.99300 7.32634 -0.005976 0.002968 -0.005952
9.30502 10.53912 4.67114 0.001630 -0.004584 0.005807
3.77556 11.03913 6.71858 0.005470 0.005787 0.006782
12.14353 4.82480 12.13367 0.000872 0.000135 0.000740
12.53714 8.92333 10.06710 -0.001827 -0.000190 -0.001207
3.08350 6.18623 2.45399 -0.005517 0.004279 0.009556
3.34471 10.42128 0.58908 0.000410 -0.001824 0.001530
12.29681 11.43056 12.63120 0.013842 0.011671 -0.003808
7.73386 1.02855 10.23325 -0.000982 0.000326 0.005406
4.82958 3.82293 7.96686 0.003384 -0.000286 0.001051
9.74884 5.73306 13.31015 -0.001649 0.007942 -0.000560
6.49860 8.41781 11.40457 0.010425 -0.000593 -0.006319
10.93806 2.75529 2.61637 0.001916 -0.001140 -0.003222
11.95306 11.23215 5.03805 -0.001687 -0.002733 -0.001098
1.54838 1.25545 4.59063 0.000731 -0.003879 0.002332
10.33853 13.27716 10.28686 0.000297 0.002415 -0.002711
2.27567 3.72152 11.00133 0.008142 -0.002055 0.001893
1.23733 1.00412 10.85025 -0.007887 0.012108 0.000039
4.69152 4.39239 5.08874 -0.000595 0.002105 0.003964
8.16055 7.41285 4.85707 -0.005941 -0.001595 -0.000923
2.02100 8.02332 9.16310 -0.001389 0.003720 -0.000442
5.92205 10.53817 9.38717 -0.001267 0.003130 -0.003122
6.20053 1.46910 3.14354 0.004692 0.004297 0.008109
10.52352 5.62300 9.00301 -0.002247 -0.002422 0.002675
13.03498 4.85393 5.19629 -0.004036 0.003988 0.005199
8.77764 10.83815 6.94052 -0.001569 0.000083 0.000071
10.23779 9.65555 2.71656 -0.003582 0.000498 0.005804
1.35748 9.84778 11.91099 -0.001046 -0.009953 0.002183
1.01442 5.21690 0.49082 0.000325 0.006088 0.003830
5.23403 10.29592 2.41733 -0.003909 -0.002057 0.003562
5.38858 11.55885 4.54990 -0.002919 -0.003490 0.001716
2.19284 9.17047 6.18270 0.011588 0.006123 -0.011320
2.04980 7.89674 4.05123 -0.000306 0.005200 0.000101
6.49282 11.49907 6.69998 0.000694 -0.003912 -0.000001
7.52398 0.07770 7.71693 0.000429 0.002451 0.001459
3.62131 1.72375 8.52498 0.001448 0.003185 0.006418
2.58358 13.08547 7.51877 0.003849 -0.001850 0.003142
5.39476 6.19275 9.67880 -0.002386 -0.000149 -0.006992
8.91384 3.28379 11.90522 0.005585 -0.000733 0.005172
10.28268 7.68902 0.79620 -0.003294 0.000918 0.000055
12.04469 9.40654 0.85638 -0.006585 0.002648 -0.006564
10.20089 11.43517 11.00761 0.006479 0.003385 -0.002020
8.44648 9.70619 10.91242 0.008769 0.002531 0.001212
1.28843 11.79350 0.10329 0.005808 -0.002473 -0.002340
1.84516 12.47335 2.42783 0.004464 -0.001560 0.002950
11.10908 13.01107 3.24076 -0.000841 0.003417 0.003522
10.55534 12.23299 0.96388 0.006684 0.000857 0.002085
1.50987 1.80986 7.62050 0.004416 0.000477 -0.000939
10.91957 12.18172 7.69058 -0.004672 -0.003488 -0.001124
9.81236 1.09598 11.94223 -0.001358 -0.001017 -0.004610
9.16884 1.86297 0.71698 0.000750 -0.000279 -0.001510
13.29065 2.66403 1.64678 -0.000350 0.000429 -0.000528
0.49119 1.84308 12.88796 -0.003503 0.000838 -0.001838
8.97035 4.03350 1.17324 -0.001728 -0.002120 0.000895
7.04388 5.20321 2.20727 -0.001654 -0.003096 -0.000494
8.48508 4.13373 6.11468 0.000159 -0.000605 -0.002908
10.39830 2.90554 5.07136 0.004091 -0.002184 -0.000817
7.24876 9.05439 7.21379 -0.002122 0.000108 -0.003886
3.12782 6.10791 7.14325 -0.003936 0.000791 0.001904
1.11771 10.07655 9.28307 0.001961 0.000219 -0.001125
13.42865 12.07344 9.93132 0.004594 0.001231 -0.000168
3.58739 0.30926 11.56654 -0.005975 0.002381 -0.001005
4.74914 11.58955 11.06127 -0.006275 -0.001196 0.001065
13.25391 3.35982 11.22133 0.004347 0.000564 -0.001977
11.51956 3.41880 9.44067 -0.000538 -0.000232 0.002011
1.16998 4.95203 6.88818 -0.002148 -0.006100 0.002952
2.91772 4.36277 8.53901 0.005480 -0.004119 -0.005555
11.80340 7.24061 3.70669 0.001456 0.001611 -0.005701
9.73129 8.37612 8.21437 -0.001684 0.000007 0.002971
7.78841 10.60090 2.45955 0.003065 -0.002772 0.003765
6.36051 12.49303 1.73605 0.006333 0.001350 0.009070
7.84459 1.45849 5.00797 -0.000318 0.011196 0.005093
9.28587 12.96191 5.73823 -0.003223 -0.000147 -0.004605
4.00904 2.73489 3.03564 -0.000987 0.002731 -0.002054
2.82138 3.45704 0.95790 -0.010309 0.008289 0.001838
5.85395 1.52093 12.04812 -0.007241 -0.001985 0.001357
7.05934 0.87130 0.62016 -0.000495 -0.001105 -0.002843
11.26431 6.58301 10.34948 0.001211 -0.002429 0.001317
3.72966 2.85083 12.19623 -0.006182 0.001112 0.001165
-----------------------------------------------------------------------------------
total drift: -0.008627 -0.016939 0.021144
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4304418796 eV
energy without entropy= -1428.4775778402 energy(sigma->0) = -1428.44615387
d Force = 0.2734628E-03[ 0.156E-03, 0.391E-03] d Energy = 0.2714421E-03 0.202E-05
d Force = 0.2011538E+00[ 0.201E+00, 0.201E+00] d Ewald = 0.2011542E+00-0.394E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000271 1 .order -0.000273 -0.000391 -0.000156
(g-gl).g = 0.113E-02 g.g = 0.109E-02 gl.gl = 0.153E-02
g(Force) = 0.109E-02 g(Stress)= 0.000E+00 ortho = 0.190E-03
gamma = 0.73868
trial = 0.31857
opt step = 0.52899 (harmonic = 0.52899) maximal distance =0.00153245
next E = -1428.430495 (d E = -0.00032)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.5902526E-05 (-0.3090251E-02)
number of electron 692.0000017 magnetization
augmentation part 29.5147909 magnetization
free energy = -0.142843044579E+04 energy without entropy= -0.142847757449E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.4908889E-04 (-0.6526777E-04)
number of electron 692.0000017 magnetization
augmentation part 29.5150270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0088
1.0088
free energy = -0.142843049488E+04 energy without entropy= -0.142847763608E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) : 0.3760106E-05 (-0.1755538E-05)
number of electron 692.0000017 magnetization
augmentation part 29.5150270 magnetization
free energy = -0.142843049112E+04 energy without entropy= -0.142847763078E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1046 2 -55.1919 3 -55.2093 4 -57.1257 5 -55.0489
6 -55.2582 7 -55.2740 8 -55.1600 9 -57.1986 10 -57.2221
11 -55.3214 12 -54.4003 13 -54.2832 14 -55.8345 15 -54.3383
16 -54.4530 17 -55.6435 18 -54.2223 19 -54.3178 20 -55.3577
21 -54.3757 22 -54.2093 23 -57.3746 24 -55.4863 25 -55.4829
26 -57.4192 27 -55.3864 28 -55.4938 29 -55.4588 30 -55.3065
31 -57.3525 32 -57.4033 33 -55.2728 34 -54.0753 35 -54.0301
36 -55.3940 37 -53.8453 38 -54.1072 39 -55.5326 40 -54.1003
41 -54.2685 42 -55.2157 43 -54.2263 44 -54.0825 45 -57.2681
46 -55.2938 47 -55.3730 48 -57.2571 49 -55.2386 50 -55.4481
51 -55.2155 52 -55.1626 53 -56.9072 54 -57.4632 55 -55.3327
56 -54.1564 57 -54.2484 58 -55.6541 59 -54.1360 60 -54.2324
61 -55.9343 62 -54.3357 63 -54.5137 64 -55.3578 65 -54.6238
66 -54.4673 67 -57.1740 68 -55.3469 69 -55.3503 70 -57.2385
71 -55.1948 72 -55.2955 73 -55.3396 74 -55.2703 75 -57.2827
76 -57.1291 77 -55.2679 78 -54.1358 79 -54.1883 80 -55.7157
81 -54.0971 82 -54.1501 83 -56.4207 84 -54.9946 85 -54.9799
86 -56.0060 87 -55.1488 88 -54.5907 89 -57.8319 90 -55.5605
91 -55.5692 92 -57.6842 93 -55.3758 94 -55.4034 95 -55.3836
96 -55.3631 97 -57.3086 98 -57.2512 99 -55.3991 100 -54.4959
101 -54.3810 102 -55.8123 103 -54.2613 104 -54.4747 105 -55.4081
106 -53.7342 107 -53.8016 108 -53.6012 109 -53.9285 110 -53.9975
111 -70.2298 112 -70.5729 113 -70.8528 114 -70.8226 115 -70.6465
116 -70.5331 117 -70.5493 118 -70.6521 119 -71.1521 120 -70.7571
121 -77.2304 122 -75.7968 123 -75.7717 124 -75.9019 125 -75.9612
126 -76.8277 127 -76.0509 128 -76.1388 129 -76.0961 130 -76.1078
131 -77.2571 132 -76.0484 133 -75.8926 134 -75.4915 135 -75.7294
136 -77.1688 137 -75.8047 138 -75.9774 139 -75.9713 140 -75.8385
141 -77.0786 142 -76.6596 143 -76.4074 144 -76.0267 145 -75.9408
146 -37.9065 147 -38.0676 148 -37.5841 149 -37.5942 150 -37.7168
151 -37.7325 152 -37.4495 153 -37.4683 154 -37.7232 155 -37.6180
156 -38.3661 157 -38.1702 158 -37.2337 159 -37.3701 160 -36.9321
161 -37.2460 162 -37.2911 163 -37.3824 164 -37.5353 165 -37.3943
166 -38.2484 167 -38.0830 168 -37.1936 169 -37.6749 170 -37.3706
171 -37.3985 172 -37.5744 173 -37.6784 174 -37.9907 175 -37.8249
176 -38.1406 177 -38.2235 178 -37.2362 179 -37.6449 180 -37.3337
181 -37.1601 182 -37.8397 183 -38.0634 184 -38.1454 185 -37.7163
186 -38.2913 187 -38.3307 188 -37.6589 189 -37.6964 190 -37.5532
191 -37.7694 192 -36.8203 193 -37.0014 194 -37.2868 195 -37.5273
196 -39.8102 197 -36.7676
E-fermi : -0.3373 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9520 2.00000
2 -22.6552 2.00000
3 -22.6262 2.00000
4 -22.5780 2.00000
5 -22.5746 2.00000
6 -22.5280 2.00000
7 -22.5130 2.00000
8 -22.4916 2.00000
9 -22.4239 2.00000
10 -22.3982 2.00000
11 -22.3557 2.00000
12 -22.3514 2.00000
13 -22.3090 2.00000
14 -22.2528 2.00000
15 -22.1808 2.00000
16 -22.0520 2.00000
17 -22.0363 2.00000
18 -21.9333 2.00000
19 -21.8823 2.00000
20 -21.8523 2.00000
21 -21.8367 2.00000
22 -21.8116 2.00000
23 -21.7582 2.00000
24 -21.6949 2.00000
25 -21.4670 2.00000
26 -20.2426 2.00000
27 -19.9004 2.00000
28 -19.8435 2.00000
29 -19.8337 2.00000
30 -19.7326 2.00000
31 -19.6946 2.00000
32 -19.6876 2.00000
33 -19.6558 2.00000
34 -19.6141 2.00000
35 -19.3387 2.00000
36 -18.1266 2.00000
37 -18.0554 2.00000
38 -17.9317 2.00000
39 -17.8922 2.00000
40 -17.7035 2.00000
41 -17.2436 2.00000
42 -17.0886 2.00000
43 -17.0729 2.00000
44 -16.9306 2.00000
45 -16.8585 2.00000
46 -16.8014 2.00000
47 -16.7247 2.00000
48 -16.6455 2.00000
49 -16.5479 2.00000
50 -16.3521 2.00000
51 -15.9794 2.00000
52 -15.9079 2.00000
53 -15.8162 2.00000
54 -15.7078 2.00000
55 -15.5767 2.00000
56 -15.3201 2.00000
57 -15.2381 2.00000
58 -15.2053 2.00000
59 -15.0308 2.00000
60 -14.9614 2.00000
61 -14.9463 2.00000
62 -14.7373 2.00000
63 -14.7058 2.00000
64 -14.6766 2.00000
65 -14.3793 2.00000
66 -14.2897 2.00000
67 -14.2463 2.00000
68 -14.1830 2.00000
69 -14.1513 2.00000
70 -14.1314 2.00000
71 -14.0437 2.00000
72 -13.9831 2.00000
73 -13.9408 2.00000
74 -13.9313 2.00000
75 -13.8818 2.00000
76 -13.8211 2.00000
77 -13.6649 2.00000
78 -13.5908 2.00000
79 -13.4453 2.00000
80 -13.3342 2.00000
81 -12.9973 2.00000
82 -12.8741 2.00000
83 -12.8467 2.00000
84 -12.7374 2.00000
85 -12.6136 2.00000
86 -12.5218 2.00000
87 -12.5100 2.00000
88 -12.4570 2.00000
89 -12.4007 2.00000
90 -12.2399 2.00000
91 -12.1299 2.00000
92 -11.9598 2.00000
93 -11.9177 2.00000
94 -11.6979 2.00000
95 -11.6640 2.00000
96 -11.5729 2.00000
97 -11.4194 2.00000
98 -11.4054 2.00000
99 -11.2749 2.00000
100 -11.1612 2.00000
101 -11.1260 2.00000
102 -11.0247 2.00000
103 -10.9965 2.00000
104 -10.9525 2.00000
105 -10.9326 2.00000
106 -10.8521 2.00000
107 -10.7886 2.00000
108 -10.6439 2.00000
109 -10.6091 2.00000
110 -10.5242 2.00000
111 -10.5005 2.00000
112 -10.4805 2.00000
113 -10.3738 2.00000
114 -10.3317 2.00000
115 -10.2901 2.00000
116 -10.2279 2.00000
117 -10.2190 2.00000
118 -10.1580 2.00000
119 -10.1325 2.00000
120 -10.0561 2.00000
121 -10.0062 2.00000
122 -9.9598 2.00000
123 -9.8725 2.00000
124 -9.7507 2.00000
125 -9.6648 2.00000
126 -9.5272 2.00000
127 -9.4241 2.00000
128 -9.3704 2.00000
129 -9.2806 2.00000
130 -9.1699 2.00000
131 -9.1318 2.00000
132 -9.0688 2.00000
133 -9.0572 2.00000
134 -8.9967 2.00000
135 -8.9015 2.00000
136 -8.8127 2.00000
137 -8.7701 2.00000
138 -8.7533 2.00000
139 -8.7398 2.00000
140 -8.6607 2.00000
141 -8.6509 2.00000
142 -8.4224 2.00000
143 -8.3559 2.00000
144 -8.3054 2.00000
145 -8.2364 2.00000
146 -8.0975 2.00000
147 -8.0617 2.00000
148 -8.0311 2.00000
149 -7.9710 2.00000
150 -7.8620 2.00000
151 -7.8176 2.00000
152 -7.7999 2.00000
153 -7.7512 2.00000
154 -7.7369 2.00000
155 -7.6704 2.00000
156 -7.6241 2.00000
157 -7.5819 2.00000
158 -7.5252 2.00000
159 -7.4835 2.00000
160 -7.3794 2.00000
161 -7.3452 2.00000
162 -7.2998 2.00000
163 -7.2559 2.00000
164 -7.1696 2.00000
165 -7.1462 2.00000
166 -7.1113 2.00000
167 -7.0940 2.00000
168 -7.0772 2.00000
169 -7.0706 2.00000
170 -7.0597 2.00000
171 -7.0028 2.00000
172 -6.9818 2.00000
173 -6.9682 2.00000
174 -6.9579 2.00000
175 -6.9180 2.00000
176 -6.8873 2.00000
177 -6.8654 2.00000
178 -6.8447 2.00000
179 -6.8071 2.00000
180 -6.7744 2.00000
181 -6.7662 2.00000
182 -6.7478 2.00000
183 -6.6992 2.00000
184 -6.6906 2.00000
185 -6.6426 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3869.38251 -93.34690 -2917.25979 -176.90188 2251.42150 1122.72630
Hartree 5942.61994 9538.71662 6540.53178 -318.21973 1150.63977 209.35580
E(xc) -2772.83111 -2775.02119 -2772.23955 1.10047 5.76889 4.89372
Local -10711.73082-18181.72490-12315.75365 524.50716 -3330.92566 -1251.84496
n-local -1260.08890 -1258.85439 -1258.64421 -8.29250 -0.05417 -5.09282
augment 137.02709 139.32148 140.79143 -0.42542 2.29256 0.19794
Kinetic 11610.77354 11712.23222 11660.41530 -20.52116 -80.47807 -76.07095
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7952340 -13.8595138 -17.3411582 1.2469340 -1.3351767 4.1650308
in kB -12.3811491 -9.1297989 -11.4232930 0.8214037 -0.8795326 2.7436672
external PRESSURE = -10.9780804 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.555E+02 0.316E+02 0.187E+02 -.604E+02 -.349E+02 -.188E+02 0.486E+01 0.338E+01 0.121E+00 0.170E-03 0.498E-03 0.463E-03
0.414E+02 0.309E+02 0.395E+02 -.446E+02 -.353E+02 -.419E+02 0.323E+01 0.442E+01 0.247E+01 -.115E-04 -.528E-04 0.262E-03
0.480E+02 0.296E+02 0.122E+02 -.539E+02 -.296E+02 -.131E+02 0.588E+01 0.170E-02 0.871E+00 -.247E-03 -.953E-04 -.245E-04
-.456E+02 -.326E+02 -.476E+02 0.484E+02 0.369E+02 0.504E+02 -.282E+01 -.425E+01 -.282E+01 0.283E-03 -.159E-03 -.276E-03
-.680E+02 -.650E+01 -.524E+02 0.738E+02 0.579E+01 0.539E+02 -.574E+01 0.706E+00 -.159E+01 0.289E-03 0.955E-04 -.344E-03
0.536E+01 -.263E+02 -.576E+02 -.703E+01 0.279E+02 0.628E+02 0.167E+01 -.165E+01 -.519E+01 -.339E-03 -.213E-03 0.328E-04
0.733E+02 0.112E+02 -.792E+00 -.790E+02 -.120E+02 0.199E+01 0.573E+01 0.770E+00 -.119E+01 -.128E-03 0.871E-04 -.135E-04
-.333E+02 -.264E+02 0.658E+02 0.348E+02 0.288E+02 -.710E+02 -.149E+01 -.240E+01 0.520E+01 -.952E-04 0.481E-03 0.524E-03
-.411E+02 -.177E+02 0.150E+02 0.469E+02 0.188E+02 -.160E+02 -.576E+01 -.108E+01 0.104E+01 0.234E-03 0.416E-03 0.884E-03
-.404E+02 0.213E+02 0.632E+02 0.427E+02 -.226E+02 -.685E+02 -.230E+01 0.136E+01 0.526E+01 0.107E-04 0.301E-03 0.335E-03
0.241E+02 -.178E+02 -.569E+02 -.265E+02 0.192E+02 0.621E+02 0.239E+01 -.137E+01 -.523E+01 0.471E-04 0.287E-03 0.116E-03
0.226E+02 0.496E+02 0.549E+02 -.226E+02 -.547E+02 -.578E+02 0.631E-01 0.504E+01 0.299E+01 -.100E-03 0.110E-03 -.153E-03
0.378E+02 0.220E+02 0.610E+02 -.413E+02 -.226E+02 -.657E+02 0.353E+01 0.640E+00 0.463E+01 0.599E-04 -.443E-03 -.212E-03
0.296E-01 -.452E+02 -.376E+02 -.148E+00 0.503E+02 0.405E+02 0.118E+00 -.508E+01 -.295E+01 0.254E-03 -.184E-03 0.259E-03
-.280E+02 -.336E+02 -.467E+02 0.313E+02 0.341E+02 0.514E+02 -.334E+01 -.498E+00 -.477E+01 0.154E-03 -.558E-03 0.308E-03
0.378E+02 -.156E+02 -.440E+02 -.398E+02 0.170E+02 0.494E+02 0.204E+01 -.142E+01 -.535E+01 -.120E-03 -.244E-03 -.354E-03
0.437E+02 -.288E+02 -.175E+02 -.486E+02 0.319E+02 0.180E+02 0.483E+01 -.311E+01 -.435E+00 -.580E-04 -.178E-03 -.478E-03
-.141E+02 0.265E+02 0.246E+02 0.163E+02 -.280E+02 -.297E+02 -.219E+01 0.157E+01 0.507E+01 0.494E-03 0.302E-03 -.176E-03
-.401E+02 0.362E+02 0.207E+02 0.450E+02 -.391E+02 -.212E+02 -.495E+01 0.292E+01 0.471E+00 0.193E-03 0.267E-04 -.134E-03
0.564E+02 0.251E+01 0.323E+02 -.619E+02 -.436E+01 -.367E+02 0.555E+01 0.184E+01 0.436E+01 -.330E-03 0.462E-03 -.483E-03
0.930E+01 -.174E+02 0.175E+02 -.122E+02 0.191E+02 -.224E+02 0.294E+01 -.177E+01 0.486E+01 0.200E-03 0.308E-04 -.209E-03
-----------------------------------------------------------------------------------------------
0.941E+01 0.603E+01 0.602E+02 -.233E-12 -.149E-12 0.497E-13 -.943E+01 -.605E+01 -.602E+02 0.897E-02 0.376E-02 0.507E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57622 5.94295 11.88593 0.003657 -0.002927 0.003855
0.27787 6.63435 12.48068 0.003580 0.001040 0.004268
0.37640 7.90433 11.89455 0.012905 0.011782 0.006540
12.76930 8.02271 10.86155 0.001683 -0.002092 0.001753
1.30913 8.84216 12.32372 -0.014031 0.000768 -0.012383
2.12119 8.42557 13.37163 -0.000013 -0.002327 0.002800
2.03631 7.14603 0.46859 -0.008947 -0.013310 0.000491
1.11768 6.19956 0.03012 0.000891 -0.006364 0.009501
2.88830 7.11439 1.68472 -0.009412 -0.004907 -0.000552
3.02464 9.25241 0.73667 -0.008310 -0.010551 -0.001146
3.65206 9.01185 3.10964 -0.005587 -0.008303 -0.005552
4.59125 10.03101 3.25427 -0.005028 -0.008943 -0.001137
4.67441 10.74329 4.45183 0.008396 0.005728 -0.003663
3.81368 10.41453 5.49710 -0.002423 0.007309 0.010871
2.87670 9.38267 5.35967 -0.008313 -0.005328 -0.002597
2.79575 8.68230 4.17020 0.004183 0.002215 -0.008102
4.46426 12.20745 7.02466 -0.009104 -0.012148 -0.003162
5.85279 12.30446 7.05263 0.000135 -0.004598 -0.006074
6.43997 0.02535 7.63039 -0.003573 0.000467 0.000907
5.63390 1.03306 8.16065 0.004389 0.011093 0.016539
4.24085 0.94172 8.09244 0.002311 0.003384 0.006605
3.66114 13.22741 7.52168 0.005078 -0.006738 -0.005458
7.17384 2.04935 9.87433 -0.016810 0.004524 -0.010832
7.29639 3.42090 10.44015 -0.016317 -0.004505 -0.014273
6.35070 4.23920 9.81433 -0.005205 0.004156 -0.000980
5.67461 3.44471 8.76756 -0.014080 -0.012196 -0.016073
6.14674 5.57113 10.16176 0.002079 -0.009852 -0.004459
7.00995 6.05154 11.13758 0.019016 0.013167 0.012415
7.97917 5.24214 11.73574 0.013304 -0.011311 0.005044
8.14512 3.89511 11.43309 0.007127 0.030721 0.022380
8.83389 6.09555 12.58821 0.007977 -0.016195 0.004892
7.20681 7.44559 11.61897 -0.006911 -0.003122 -0.010946
9.27652 8.54690 12.55572 0.008801 0.010598 0.001241
10.27408 8.48896 0.06395 0.004425 0.002696 0.006812
11.27505 9.45034 0.08715 -0.005364 -0.006074 -0.003047
11.26098 10.49409 12.63652 -0.001504 -0.009042 -0.002094
10.23399 10.59557 11.69856 -0.002788 -0.008251 -0.003499
9.24284 9.62042 11.65141 0.009150 0.004935 -0.000278
12.62198 11.92461 0.41755 -0.002618 0.004513 0.012425
0.48963 12.05146 0.79795 0.001453 -0.001555 -0.003465
0.80434 12.44269 2.10533 -0.002357 -0.002163 0.000139
13.24151 12.73955 2.99474 0.001431 0.002650 0.000391
11.90891 12.72030 2.56029 -0.002404 -0.002906 -0.005258
11.59404 12.29906 1.28524 0.003666 -0.001140 -0.004469
12.57027 12.25985 5.28334 0.006911 0.018084 0.008181
12.62146 12.97341 6.56447 0.003601 -0.000595 -0.012417
0.21533 0.47804 6.50720 0.003683 -0.001725 0.002670
0.70803 0.52747 5.08638 0.006177 -0.002384 -0.008157
0.63770 1.15917 7.64561 -0.002352 0.002865 0.000999
13.33121 0.96163 8.79026 -0.005285 -0.001415 -0.001555
12.15818 0.21265 8.75669 -0.002650 -0.001050 0.000435
11.78981 12.83975 7.66428 0.003605 0.006403 0.005171
11.45649 0.32303 10.04693 0.007790 0.006546 0.000689
0.05640 1.48599 10.20614 0.011870 0.001826 0.005841
11.92831 1.46434 12.21729 0.002730 -0.000060 -0.009924
10.57930 1.47003 12.61766 0.000392 0.001625 0.004422
10.21573 1.90976 0.41838 -0.006641 -0.000587 -0.001354
11.18684 2.37849 1.30432 -0.000387 0.002048 0.000119
12.53164 2.34760 0.92931 0.002507 0.001554 -0.000456
12.90376 1.88132 13.14236 0.000660 0.003715 0.007885
9.78742 3.36805 3.05901 0.001372 -0.001157 -0.000985
8.83658 3.99999 2.25077 -0.004648 0.003713 -0.003144
7.76338 4.67643 2.83571 -0.004887 0.001623 -0.005240
7.63020 4.72446 4.22115 -0.009429 0.004722 -0.006138
8.57853 4.07912 5.02730 -0.004724 0.002350 -0.000604
9.64628 3.39996 4.45444 0.004226 -0.001874 0.000037
5.38889 5.34232 5.37769 -0.005538 -0.005574 -0.000226
5.11299 6.47944 6.32901 0.009573 -0.002102 -0.005642
6.22231 7.33352 6.32413 -0.000616 0.005834 0.004649
7.16457 6.85177 5.29343 0.015338 -0.006985 -0.018167
6.37375 8.40458 7.20120 -0.002805 -0.002381 -0.004664
5.30818 8.60275 8.06671 -0.014561 0.004436 0.005847
4.15376 7.81803 8.02324 -0.003684 -0.009215 -0.008087
4.02333 6.72446 7.16416 -0.007907 0.005773 0.009216
3.15651 8.42967 8.94599 0.002930 0.000797 -0.002481
5.11237 9.69453 9.04973 0.004065 -0.006791 -0.012323
3.05343 10.71370 10.02873 -0.004605 0.000912 -0.003941
1.69249 10.87405 9.74677 -0.001169 -0.003631 -0.004111
1.02604 12.04419 10.09855 0.003490 -0.012822 -0.004471
1.73249 13.11727 10.64802 0.002032 0.004820 0.005668
3.05820 12.91446 11.04503 0.003302 -0.001280 0.001729
3.71197 11.71558 10.76226 -0.001059 -0.004017 -0.002787
1.50606 3.63326 10.03810 -0.003323 -0.002425 -0.004223
0.10636 3.06005 10.20920 0.003955 0.002177 -0.004622
12.57489 3.57973 9.22561 -0.006862 0.002023 -0.002100
12.96655 4.27413 8.13219 0.016769 -0.002347 -0.000144
0.90352 4.48903 7.83875 -0.005928 0.001226 -0.011116
1.86583 4.15342 8.72808 -0.011979 -0.000253 -0.012443
11.07222 5.82699 7.92158 0.004981 -0.004246 -0.009529
10.86011 6.94963 7.00527 0.001891 0.003142 -0.002713
11.50101 6.66378 5.79078 -0.002409 -0.006446 0.014632
12.28923 5.41956 5.97671 0.009297 -0.008886 -0.009407
11.37416 7.49050 4.67745 0.000234 0.004187 -0.004156
10.62103 8.63928 4.89782 -0.002141 -0.000441 0.005726
10.10196 8.97035 6.15162 -0.007185 0.015962 -0.004587
10.17889 8.13216 7.25081 0.001974 -0.003784 -0.000104
9.32947 10.22158 6.03256 0.012566 -0.019854 -0.015360
10.09263 9.62952 3.92407 -0.001619 0.005153 -0.030913
8.60875 11.65651 4.15313 0.000264 -0.003813 -0.003944
7.81146 11.54084 3.01054 -0.002060 -0.005206 -0.008259
7.01655 12.61017 2.59756 0.009306 -0.011242 0.004233
7.02315 0.39513 3.34160 -0.001634 0.012132 0.006406
7.86053 0.52208 4.45544 -0.007628 -0.001710 -0.011033
8.65517 12.86697 4.85633 0.007213 -0.006739 0.002313
5.57624 1.74665 1.94101 -0.001457 0.001199 -0.014129
4.38902 2.47594 2.04633 -0.002486 0.002847 0.009876
3.73939 2.87333 0.88071 0.006612 -0.004699 0.006954
4.25508 2.53784 13.09618 0.000737 0.000070 -0.003958
5.44080 1.80825 13.01515 0.000181 -0.005079 0.006191
6.12160 1.41996 0.69733 0.003253 -0.004758 0.004780
12.04359 6.83554 10.96584 0.000495 0.001908 -0.003533
3.39695 8.43015 1.83620 0.006516 0.015100 0.026361
6.19898 2.14201 8.84581 0.004643 0.015677 0.017548
8.40645 7.43383 12.37479 -0.006522 -0.007011 -0.000719
13.41585 12.94903 4.39422 -0.000983 -0.000637 0.008329
12.28650 1.05109 10.89996 -0.013428 -0.010233 -0.009693
6.69835 5.60002 4.86941 0.013816 0.021412 0.002012
3.75812 9.59287 9.49129 -0.006013 0.003737 0.000444
12.04116 4.99301 7.32624 -0.005398 0.000715 -0.005328
9.30496 10.53921 4.67113 0.002329 -0.006119 0.008906
3.77552 11.03912 6.71859 0.009827 0.013655 0.008228
12.14340 4.82465 12.13389 0.000302 0.000614 0.000159
12.53717 8.92324 10.06717 -0.001884 -0.005028 0.001819
3.08310 6.18628 2.45454 -0.005718 0.003543 0.009870
3.34474 10.42109 0.58910 0.001548 0.002167 0.000526
12.29713 11.43061 12.63119 0.014245 0.010055 -0.007592
7.73365 1.02859 10.23373 0.004768 -0.008669 0.009928
4.82970 3.82296 7.96679 0.013684 -0.003266 0.011591
9.74903 5.73331 13.31037 -0.009125 0.011177 -0.006832
6.49889 8.41807 11.40401 0.014288 -0.003320 -0.005216
10.93801 2.75528 2.61630 0.003950 -0.002020 -0.002748
11.95310 11.23232 5.03799 -0.007941 -0.013310 -0.004753
1.54878 1.25526 4.59069 -0.000725 -0.005173 0.004007
10.33846 13.27731 10.28670 0.000969 0.002409 -0.002587
2.27593 3.72149 11.00091 0.010902 -0.002199 0.003939
1.23736 1.00420 10.85027 -0.008107 0.010919 -0.000726
4.69148 4.39233 5.08866 -0.001021 0.002240 0.003788
8.16047 7.41296 4.85681 -0.016600 -0.006908 0.004054
2.02079 8.02332 9.16302 -0.004791 0.003011 0.000496
5.92189 10.53827 9.38694 -0.002957 0.003425 -0.001988
6.20062 1.46932 3.14355 0.006920 0.002620 0.010485
10.52345 5.62279 9.00287 -0.007017 -0.003802 0.012954
13.03488 4.85397 5.19607 -0.012352 0.009463 0.014592
8.77754 10.83815 6.94049 -0.009603 0.009611 0.011665
10.23774 9.65553 2.71645 -0.006213 -0.000515 0.027834
1.35760 9.84757 11.91103 -0.001080 -0.012305 0.003365
1.01421 5.21677 0.49113 0.000443 0.007977 0.003120
5.23386 10.29578 2.41734 -0.001110 -0.000821 0.001216
5.38864 11.55873 4.54983 -0.001326 -0.001496 0.002052
2.19295 9.17080 6.18270 0.009301 0.005417 -0.008980
2.04961 7.89710 4.05133 -0.003897 0.001032 -0.000380
6.49284 11.49916 6.70002 0.000133 -0.003780 -0.000260
7.52391 0.07763 7.71722 0.004925 0.002795 0.001606
3.62137 1.72351 8.52546 0.000188 0.005742 0.007614
2.58376 13.08547 7.51886 0.002087 -0.001587 0.003391
5.39516 6.19298 9.67862 -0.002907 0.000261 -0.006921
8.91379 3.28383 11.90559 0.005119 -0.001690 0.004496
10.28252 7.68930 0.79638 -0.002801 0.002045 -0.000963
12.04468 9.40660 0.85636 -0.004358 0.002629 -0.003678
10.20150 11.43511 11.00748 0.006549 0.004563 -0.002597
8.44683 9.70633 10.91225 0.009483 0.002823 0.001335
1.28868 11.79344 0.10323 0.003519 -0.001482 0.000451
1.84542 12.47317 2.42790 0.002784 -0.001150 0.002804
11.10925 13.01113 3.24076 0.000450 0.003210 0.002370
10.55555 12.23309 0.96382 0.008274 0.000908 0.002839
1.51007 1.80974 7.62054 0.003014 -0.000538 -0.001282
10.91957 12.18181 7.69047 -0.006004 -0.004456 -0.000987
9.81244 1.09587 11.94217 -0.001144 -0.000731 -0.004621
9.16882 1.86291 0.71682 0.002283 -0.000270 -0.002073
13.29056 2.66410 1.64679 -0.001594 -0.000212 -0.002154
0.49121 1.84314 12.88797 -0.004622 0.000900 -0.001873
8.97030 4.03334 1.17313 -0.001905 -0.002190 0.001643
7.04371 5.20299 2.20698 -0.000333 -0.003902 0.000590
8.48497 4.13381 6.11453 0.000288 -0.000626 -0.005870
10.39831 2.90571 5.07127 0.002867 -0.001583 -0.001150
7.24848 9.05450 7.21367 -0.002148 -0.000336 -0.004004
3.12771 6.10772 7.14307 -0.001650 0.001998 0.001734
1.11761 10.07657 9.28283 0.002289 0.001438 -0.000345
13.42871 12.07349 9.93124 0.000791 0.001537 -0.000725
3.58716 0.30916 11.56656 -0.004880 0.003432 0.000043
4.74895 11.58940 11.06150 -0.005436 -0.001001 0.001213
13.25424 3.35983 11.22125 0.002965 0.002211 0.001973
11.51959 3.41876 9.44073 0.001575 -0.000043 0.002160
1.16980 4.95175 6.88779 -0.001837 -0.006591 0.003890
2.91773 4.36240 8.53845 0.009803 -0.003131 -0.006197
11.80319 7.24053 3.70666 0.000794 0.002365 -0.003195
9.73115 8.37607 8.21441 -0.001552 0.000174 0.003199
7.78832 10.60096 2.45967 0.002972 -0.003533 0.002909
6.36056 12.49312 1.73618 0.004362 0.001263 0.006650
7.84450 1.45857 5.00790 0.000244 0.012557 0.006393
9.28576 12.96204 5.73826 -0.003445 -0.000440 -0.005508
4.00921 2.73503 3.03586 0.000703 0.001526 -0.007331
2.82137 3.45718 0.95809 -0.009813 0.008141 0.001506
5.85361 1.52064 12.04818 -0.006849 -0.002192 0.000212
7.05925 0.87119 0.62014 -0.002400 0.000026 -0.003171
11.26444 6.58287 10.34965 -0.002635 -0.004014 -0.001110
3.72947 2.85078 12.19636 -0.005652 0.000796 0.001354
-----------------------------------------------------------------------------------
total drift: -0.012942 -0.020814 0.019266
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4304911231 eV
energy without entropy= -1428.4776307824 energy(sigma->0) = -1428.44620434
d Force = 0.5270509E-04[ 0.260E-05, 0.103E-03] d Energy = 0.4924345E-04 0.346E-05
d Force = 0.1326368E+00[ 0.133E+00, 0.133E+00] d Ewald = 0.1326373E+00-0.510E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1288761E-03 (-0.4273029E-02)
number of electron 692.0000017 magnetization
augmentation part 29.5148000 magnetization
free energy = -0.142843062376E+04 energy without entropy= -0.142847776009E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 2) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.7093424E-04 (-0.8969523E-04)
number of electron 692.0000017 magnetization
augmentation part 29.5151043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9794
0.9794
free energy = -0.142843069469E+04 energy without entropy= -0.142847786510E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 3) ---------------------------------------
eigenvalue-minimisations : 748
total energy-change (2. order) : 0.4240850E-05 (-0.2019449E-05)
number of electron 692.0000017 magnetization
augmentation part 29.5151043 magnetization
free energy = -0.142843069045E+04 energy without entropy= -0.142847785368E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1049 2 -55.1920 3 -55.2094 4 -57.1261 5 -55.0490
6 -55.2585 7 -55.2743 8 -55.1602 9 -57.1984 10 -57.2218
11 -55.3208 12 -54.3998 13 -54.2827 14 -55.8341 15 -54.3375
16 -54.4523 17 -55.6434 18 -54.2223 19 -54.3176 20 -55.3575
21 -54.3757 22 -54.2090 23 -57.3745 24 -55.4863 25 -55.4828
26 -57.4198 27 -55.3863 28 -55.4937 29 -55.4588 30 -55.3066
31 -57.3531 32 -57.4033 33 -55.2727 34 -54.0754 35 -54.0301
36 -55.3939 37 -53.8454 38 -54.1072 39 -55.5323 40 -54.1002
41 -54.2685 42 -55.2157 43 -54.2264 44 -54.0823 45 -57.2679
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3869.59499 -94.13774 -2916.23485 -176.41587 2251.17282 1122.67708
Hartree 5942.59619 9538.31041 6540.98520 -317.90750 1150.50073 209.33242
E(xc) -2772.83306 -2775.02340 -2772.23764 1.10117 5.76850 4.89367
Local -10711.51359-18180.58203-12317.14648 523.72955 -3330.55285 -1251.76763
n-local -1260.09363 -1258.85196 -1258.65793 -8.29337 -0.05168 -5.09380
augment 137.02805 139.32227 140.79074 -0.42666 2.29302 0.19745
Kinetic 11610.82808 11712.25081 11660.36878 -20.54217 -80.47550 -76.06437
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7653974 -13.8940909 -17.3146326 1.2451309 -1.3449617 4.1748373
in kB -12.3614946 -9.1525762 -11.4058196 0.8202160 -0.8859784 2.7501271
external PRESSURE = -10.9732968 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.944E+01 0.605E+01 0.602E+02 -.570E-12 -.126E-11 -.274E-12 -.948E+01 -.606E+01 -.602E+02 0.231E-01 -.427E-02 0.388E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57606 5.94278 11.88612 0.007003 -0.004747 0.006862
0.27777 6.63418 12.48092 0.001682 -0.000715 0.004406
0.37641 7.90408 11.89477 0.009242 0.013608 0.002354
12.76925 8.02251 10.86162 0.005113 -0.000663 0.003495
1.30912 8.84192 12.32386 -0.013729 -0.000376 -0.012728
2.12114 8.42533 13.37176 -0.000328 -0.002318 0.002370
2.03612 7.14585 0.46883 -0.007492 -0.013709 0.002600
1.11747 6.19940 0.03044 0.001280 -0.005720 0.008841
2.88796 7.11427 1.68509 -0.007081 -0.001787 0.002171
3.02453 9.25222 0.73665 -0.003952 -0.008782 0.005683
3.65200 9.01176 3.10973 -0.004260 -0.004601 -0.003045
4.59127 10.03089 3.25434 -0.007404 -0.010295 -0.000502
4.67454 10.74329 4.45179 0.001735 0.001207 0.001019
3.81371 10.41467 5.49717 -0.001572 0.005126 0.005831
2.87664 9.38283 5.35965 -0.001135 -0.000498 -0.005514
2.79563 8.68240 4.17023 0.005763 0.005576 -0.005462
4.46428 12.20762 7.02468 -0.006808 -0.016528 -0.005164
5.85279 12.30455 7.05255 0.002528 -0.002027 -0.003059
6.44001 0.02535 7.63062 -0.006264 -0.000609 -0.000451
5.63401 1.03304 8.16106 0.001500 0.009810 0.014913
4.24092 0.94170 8.09286 0.006297 0.002227 0.005400
3.66131 13.22750 7.52179 0.001447 -0.005206 -0.003608
7.17376 2.04937 9.87473 -0.016333 0.002042 -0.010272
7.29633 3.42089 10.44042 -0.014787 -0.001860 -0.011519
6.35079 4.23926 9.81454 -0.007241 0.005680 -0.002701
5.67464 3.44471 8.76767 -0.009245 -0.011205 -0.011437
6.14700 5.57133 10.16183 0.000609 -0.012553 -0.007343
7.01018 6.05176 11.13765 0.017834 0.009786 0.011082
7.97925 5.24224 11.73598 0.013471 -0.012815 0.003926
8.14505 3.89514 11.43344 0.008461 0.031724 0.023012
8.83410 6.09570 12.58831 0.002563 -0.014236 0.002654
7.20704 7.44583 11.61868 -0.003317 -0.006254 -0.008878
9.27675 8.54709 12.55565 0.007081 0.010084 -0.000655
10.27418 8.48916 0.06399 0.000224 -0.000197 0.006435
11.27510 9.45044 0.08716 -0.001296 -0.005137 -0.002697
11.26141 10.49399 12.63643 0.000891 -0.002999 -0.002840
10.23455 10.59557 11.69847 -0.004673 -0.006580 -0.007329
9.24330 9.62056 11.65123 0.007291 0.002669 0.000561
12.62221 11.92467 0.41748 0.001487 0.004612 0.014082
0.48986 12.05143 0.79796 0.004315 -0.001085 -0.003219
0.80454 12.44268 2.10541 0.001632 -0.004157 -0.002949
13.24172 12.73954 2.99477 0.001890 0.003718 0.001361
11.90916 12.72039 2.56024 -0.003883 -0.002810 -0.003238
11.59435 12.29908 1.28519 0.000548 0.000286 -0.003625
12.57036 12.25998 5.28322 0.004655 0.012740 0.009471
12.62155 12.97345 6.56435 0.001607 -0.000756 -0.009056
0.21553 0.47792 6.50713 0.003649 0.000941 0.006793
0.70838 0.52733 5.08639 0.004356 -0.002714 -0.005979
0.63777 1.15915 7.64560 0.000851 0.003656 -0.000412
13.33124 0.96180 8.79023 -0.004807 -0.004711 -0.003919
12.15820 0.21280 8.75660 -0.002986 -0.001780 -0.001508
11.78980 12.83984 7.66420 0.006370 0.007487 0.003291
11.45652 0.32316 10.04680 0.005341 0.006704 0.001623
0.05656 1.48595 10.20612 0.007620 0.007931 0.005111
11.92839 1.46436 12.21720 0.001825 -0.000393 -0.010469
10.57940 1.47001 12.61759 -0.002602 0.000808 0.002968
10.21573 1.90974 0.41826 -0.006608 -0.000366 0.000429
11.18674 2.37851 1.30433 0.001879 0.000563 -0.005429
12.53154 2.34765 0.92924 0.003692 0.001740 0.001223
12.90373 1.88137 13.14231 0.002420 0.004209 0.008533
9.78749 3.36800 3.05887 -0.004853 0.001532 0.000823
8.83649 3.99985 2.25065 -0.003620 0.003708 -0.003242
7.76322 4.67633 2.83548 -0.003892 0.000766 -0.006580
7.62999 4.72449 4.22086 -0.008689 0.005755 -0.004030
8.57836 4.07922 5.02703 -0.002189 0.000588 0.001463
9.64623 3.40001 4.45429 0.003833 -0.000962 0.000703
5.38876 5.34231 5.37748 -0.002622 -0.002914 0.001263
5.11289 6.47933 6.32880 0.008916 0.000498 -0.003046
6.22219 7.33347 6.32393 -0.002276 0.007550 0.006163
7.16446 6.85182 5.29315 0.011066 -0.007770 -0.015068
6.37350 8.40458 7.20102 -0.003247 -0.002096 -0.005255
5.30792 8.60275 8.06658 -0.014777 0.003729 0.006125
4.15351 7.81794 8.02321 -0.001279 -0.010105 -0.011544
4.02322 6.72432 7.16401 -0.009743 0.007298 0.011371
3.15627 8.42965 8.94593 0.002057 -0.000262 -0.002421
5.11216 9.69458 9.04963 0.005514 -0.007018 -0.013636
3.05331 10.71353 10.02864 -0.005555 0.007979 0.000453
1.69237 10.87399 9.74665 -0.000743 -0.001797 -0.003175
1.02599 12.04415 10.09854 0.005999 -0.009947 -0.003657
1.73236 13.11734 10.64813 0.002098 0.000156 0.003533
3.05801 12.91436 11.04513 0.004597 -0.003160 0.000967
3.71182 11.71542 10.76236 -0.005777 -0.003985 -0.004349
1.50627 3.63313 10.03771 -0.001579 0.000688 -0.001800
0.10653 3.06022 10.20915 0.004048 -0.002697 -0.009719
12.57493 3.57973 9.22557 -0.006418 0.003874 -0.002843
12.96646 4.27409 8.13200 0.017697 -0.003561 0.001073
0.90346 4.48880 7.83837 -0.008974 0.000970 -0.009626
1.86588 4.15322 8.72756 -0.011233 -0.002628 -0.009824
11.07212 5.82692 7.92158 0.003709 -0.005074 -0.008777
10.86004 6.94956 7.00538 0.001069 0.006310 -0.004489
11.50089 6.66375 5.79086 -0.002871 -0.004570 0.011609
12.28908 5.41948 5.97666 0.004973 -0.003268 -0.008723
11.37406 7.49055 4.67752 -0.000316 0.003324 -0.004311
10.62090 8.63937 4.89789 -0.000257 -0.003637 0.005495
10.10184 8.97040 6.15171 -0.006923 0.015140 -0.004830
10.17885 8.13211 7.25090 -0.000084 -0.001095 -0.000434
9.32932 10.22166 6.03255 0.012402 -0.020118 -0.011019
10.09249 9.62953 3.92404 -0.001002 0.004100 -0.020905
8.60871 11.65652 4.15306 0.002112 -0.001095 0.001255
7.81142 11.54086 3.01054 -0.001696 -0.002603 -0.006493
7.01660 12.61025 2.59768 0.008175 -0.009357 0.004160
7.02311 0.39531 3.34165 0.000685 0.008881 0.005309
7.86050 0.52216 4.45538 -0.005958 0.001607 -0.005765
8.65515 12.86704 4.85630 0.004974 -0.007646 -0.000824
5.57633 1.74675 1.94100 -0.002778 0.001352 -0.010290
4.38910 2.47602 2.04643 -0.002958 0.004317 0.010646
3.73943 2.87342 0.88084 0.001746 -0.001817 0.007310
4.25497 2.53779 13.09626 -0.001256 0.000901 -0.002157
5.44058 1.80803 13.01524 -0.000841 -0.004032 0.004019
6.12149 1.41986 0.69733 0.005855 -0.005898 0.005669
12.04363 6.83527 10.96596 0.001172 0.005928 -0.004526
3.39678 8.43012 1.83648 0.002747 0.009902 0.016807
6.19903 2.14201 8.84617 0.003746 0.014447 0.016446
8.40656 7.43396 12.37468 -0.002699 -0.001958 0.000980
13.41607 12.94905 4.39428 -0.002042 -0.002615 0.003052
12.28653 1.05117 10.89984 -0.013026 -0.010394 -0.008013
6.69824 5.60014 4.86917 0.012050 0.017012 -0.000179
3.75788 9.59286 9.49127 -0.002070 -0.000091 -0.001990
12.04098 4.99304 7.32609 -0.000878 -0.005554 -0.000921
9.30491 10.53926 4.67119 0.000646 -0.004727 0.006675
3.77557 11.03921 6.71868 0.010196 0.015188 0.007333
12.14326 4.82448 12.13413 -0.000040 0.001167 -0.000211
12.53719 8.92311 10.06726 -0.002095 -0.008371 0.003642
3.08260 6.18637 2.45522 -0.006751 0.004178 0.007776
3.34479 10.42090 0.58913 0.000487 0.000834 -0.001032
12.29759 11.43075 12.63112 0.009480 0.004403 -0.008347
7.73345 1.02856 10.23434 0.004092 -0.006939 0.009053
4.82993 3.82297 7.96680 0.011758 -0.003053 0.009759
9.74918 5.73368 13.31055 -0.007005 0.009494 -0.005672
6.49932 8.41833 11.40335 0.012716 -0.001381 -0.005112
10.93797 2.75526 2.61621 0.005271 -0.002214 -0.001397
11.95308 11.23242 5.03788 -0.005716 -0.009487 -0.004679
1.54922 1.25501 4.59078 0.000846 -0.004119 0.002956
10.33840 13.27749 10.28650 0.003395 0.003278 -0.002744
2.27630 3.72143 11.00047 0.008913 -0.002854 0.000534
1.23734 1.00437 10.85028 -0.005942 0.006353 -0.000550
4.69142 4.39228 5.08860 -0.002566 -0.000660 0.002203
8.16025 7.41302 4.85654 -0.012208 -0.004432 0.002236
2.02053 8.02333 9.16294 -0.003948 0.003424 0.000626
5.92170 10.53839 9.38667 -0.005213 0.001843 -0.002109
6.20079 1.46958 3.14363 0.005483 0.002266 0.006389
10.52331 5.62252 9.00283 -0.006353 -0.003063 0.012879
13.03468 4.85410 5.19594 -0.009038 0.005842 0.012122
8.77734 10.83822 6.94055 -0.008145 0.008117 0.008609
10.23763 9.65551 2.71657 -0.005807 -0.000044 0.020052
1.35773 9.84724 11.91111 -0.001341 -0.010621 0.002496
1.01399 5.21669 0.49149 0.000087 0.006487 0.003924
5.23366 10.29562 2.41737 0.001435 -0.000154 -0.001265
5.38870 11.55858 4.54978 0.002533 0.002639 0.002018
2.19314 9.17121 6.18262 0.003369 0.003034 -0.003434
2.04937 7.89749 4.05144 -0.006713 -0.002474 -0.001124
6.49286 11.49924 6.70006 0.000187 -0.004003 -0.000869
7.52386 0.07757 7.71755 0.007783 0.002738 0.001505
3.62145 1.72330 8.52605 -0.001208 0.007545 0.008495
2.58398 13.08545 7.51900 0.000617 -0.001333 0.003527
5.39559 6.19324 9.67837 -0.001656 -0.000747 -0.005704
8.91377 3.28387 11.90604 0.003155 -0.000581 0.003364
10.28233 7.68962 0.79657 -0.002115 0.002536 -0.001103
12.04464 9.40669 0.85631 -0.001816 0.002426 -0.000422
10.20223 11.43508 11.00731 0.006424 0.003970 -0.002012
8.44730 9.70651 10.91207 0.009886 0.003029 0.001166
1.28899 11.79335 0.10316 0.000783 -0.000515 0.003277
1.84573 12.47295 2.42800 -0.000417 -0.000899 0.002183
11.10944 13.01123 3.24078 0.002226 0.002488 0.000202
10.55584 12.23320 0.96378 0.008322 0.000716 0.002747
1.51031 1.80961 7.62058 0.000891 -0.002020 -0.001426
10.91952 12.18187 7.69034 -0.004898 -0.003332 -0.000740
9.81252 1.09575 11.94208 0.000204 0.000091 -0.003445
9.16882 1.86283 0.71664 0.001802 -0.000424 -0.002153
13.29043 2.66418 1.64678 -0.002141 -0.000604 -0.003157
0.49120 1.84320 12.88797 -0.004834 0.001109 -0.001523
8.97023 4.03315 1.17302 -0.002135 -0.002196 0.001285
7.04352 5.20272 2.20666 -0.000275 -0.003665 0.000274
8.48485 4.13390 6.11432 0.000082 -0.000352 -0.007480
10.39834 2.90588 5.07116 0.001803 -0.001181 -0.001093
7.24816 9.05462 7.21350 -0.002269 -0.000753 -0.004217
3.12757 6.10752 7.14289 0.000113 0.003165 0.001752
1.11752 10.07661 9.28257 0.001771 0.001344 -0.000284
13.42877 12.07356 9.93115 -0.002851 0.001276 -0.001446
3.58686 0.30908 11.56659 -0.002872 0.004482 0.001496
4.74870 11.58923 11.06178 -0.003570 -0.001289 0.001397
13.25462 3.35985 11.22117 0.001773 0.003737 0.005179
11.51964 3.41873 9.44081 0.002107 0.000210 0.002192
1.16959 4.95140 6.88740 -0.000884 -0.005526 0.001601
2.91782 4.36196 8.53777 0.009303 -0.002859 -0.006407
11.80296 7.24045 3.70660 0.000019 0.003216 -0.000531
9.73099 8.37602 8.21449 -0.000712 -0.000279 0.002314
7.78825 10.60100 2.45983 0.002398 -0.005751 0.000675
6.36067 12.49323 1.73639 0.002177 0.000696 0.003748
7.84441 1.45875 5.00789 0.000811 0.009316 0.004976
9.28561 12.96217 5.73825 -0.001980 -0.000820 -0.004118
4.00940 2.73521 3.03603 0.001382 0.000989 -0.009100
2.82129 3.45740 0.95832 -0.005094 0.005218 0.000985
5.85319 1.52030 12.04824 -0.006100 -0.002710 -0.000501
7.05914 0.87106 0.62009 -0.002970 0.000248 -0.003183
11.26456 6.58267 10.34984 -0.006469 -0.005445 -0.003919
3.72921 2.85073 12.19651 -0.005042 0.000452 0.001161
-----------------------------------------------------------------------------------
total drift: -0.016944 -0.019029 0.018154
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4306904527 eV
energy without entropy= -1428.4778536801 energy(sigma->0) = -1428.44641153
d Force = 0.2014170E-03[ 0.174E-03, 0.229E-03] d Energy = 0.1993296E-03 0.209E-05
d Force =-0.2160448E-01[-0.215E-01,-0.217E-01] d Ewald =-0.2160497E-01 0.494E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000199 1 .order -0.000201 -0.000229 -0.000174
(g-gl).g = 0.151E-02 g.g = 0.135E-02 gl.gl = 0.109E-02
g(Force) = 0.135E-02 g(Stress)= 0.000E+00 ortho = 0.124E-04
gamma = 1.39138
trial = 0.16750
opt step = 0.67001 (harmonic = 0.68994) maximal distance =0.00291233
next E = -1428.430963 (d E = -0.00047)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.3618442E-03 (-0.3865865E-01)
number of electron 692.0000018 magnetization
augmentation part 29.5146760 magnetization
free energy = -0.142843033285E+04 energy without entropy= -0.142847753397E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 2) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.6608474E-03 (-0.8251336E-03)
number of electron 692.0000018 magnetization
augmentation part 29.5155041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9530
0.9530
free energy = -0.142843099370E+04 energy without entropy= -0.142847826478E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 3) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) : 0.4181232E-04 (-0.1935370E-04)
number of electron 692.0000018 magnetization
augmentation part 29.5153281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4985
0.9856 2.0113
free energy = -0.142843095188E+04 energy without entropy= -0.142847821515E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 4) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) :-0.4193767E-05 (-0.1045872E-04)
number of electron 692.0000018 magnetization
augmentation part 29.5149686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
2.2759 0.9448 0.9448
free energy = -0.142843095608E+04 energy without entropy= -0.142847822929E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 5) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) :-0.2911038E-06 (-0.1813179E-05)
number of electron 692.0000018 magnetization
augmentation part 29.5149686 magnetization
free energy = -0.142843095637E+04 energy without entropy= -0.142847824061E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1055 2 -55.1924 3 -55.2101 4 -57.1284 5 -55.0497
6 -55.2595 7 -55.2754 8 -55.1602 9 -57.1978 10 -57.2217
11 -55.3179 12 -54.3972 13 -54.2804 14 -55.8320 15 -54.3340
16 -54.4491 17 -55.6422 18 -54.2215 19 -54.3168 20 -55.3570
21 -54.3753 22 -54.2081 23 -57.3736 24 -55.4860 25 -55.4829
26 -57.4212 27 -55.3864 28 -55.4935 29 -55.4590 30 -55.3070
31 -57.3536 32 -57.4026 33 -55.2726 34 -54.0755 35 -54.0300
36 -55.3934 37 -53.8454 38 -54.1073 39 -55.5317 40 -54.0997
41 -54.2683 42 -55.2158 43 -54.2273 44 -54.0826 45 -57.2677
46 -55.2939 47 -55.3726 48 -57.2575 49 -55.2383 50 -55.4482
51 -55.2159 52 -55.1635 53 -56.9075 54 -57.4645 55 -55.3330
56 -54.1564 57 -54.2489 58 -55.6555 59 -54.1365 60 -54.2329
61 -55.9355 62 -54.3360 63 -54.5138 64 -55.3577 65 -54.6243
66 -54.4679 67 -57.1737 68 -55.3462 69 -55.3500 70 -57.2384
71 -55.1946 72 -55.2958 73 -55.3400 74 -55.2706 75 -57.2831
76 -57.1299 77 -55.2684 78 -54.1358 79 -54.1887 80 -55.7162
81 -54.0974 82 -54.1510 83 -56.4212 84 -54.9957 85 -54.9808
86 -56.0069 87 -55.1482 88 -54.5910 89 -57.8317 90 -55.5598
91 -55.5681 92 -57.6839 93 -55.3758 94 -55.4028 95 -55.3834
96 -55.3632 97 -57.3079 98 -57.2525 99 -55.3981 100 -54.4950
101 -54.3797 102 -55.8110 103 -54.2599 104 -54.4735 105 -55.4083
106 -53.7351 107 -53.8031 108 -53.6021 109 -53.9289 110 -53.9986
111 -70.2336 112 -70.5696 113 -70.8536 114 -70.8204 115 -70.6481
116 -70.5342 117 -70.5485 118 -70.6535 119 -71.1531 120 -70.7572
121 -77.2294 122 -75.7970 123 -75.7739 124 -75.9021 125 -75.9607
126 -76.8260 127 -76.0493 128 -76.1422 129 -76.0986 130 -76.1084
131 -77.2629 132 -76.0462 133 -75.8938 134 -75.4906 135 -75.7288
136 -77.1736 137 -75.8064 138 -75.9777 139 -75.9714 140 -75.8389
141 -77.0790 142 -76.6588 143 -76.4085 144 -76.0241 145 -75.9451
146 -37.9098 147 -38.0701 148 -37.5851 149 -37.5979 150 -37.7221
151 -37.7349 152 -37.4494 153 -37.4695 154 -37.7263 155 -37.6184
156 -38.3636 157 -38.1675 158 -37.2344 159 -37.3733 160 -36.9315
161 -37.2461 162 -37.2859 163 -37.3781 164 -37.5333 165 -37.3941
166 -38.2447 167 -38.0819 168 -37.1905 169 -37.6754 170 -37.3696
171 -37.3990 172 -37.5744 173 -37.6788 174 -37.9887 175 -37.8244
176 -38.1393 177 -38.2199 178 -37.2369 179 -37.6469 180 -37.3360
181 -37.1624 182 -37.8447 183 -38.0628 184 -38.1467 185 -37.7156
186 -38.2882 187 -38.3285 188 -37.6629 189 -37.6977 190 -37.5480
191 -37.7706 192 -36.8189 193 -36.9962 194 -37.2875 195 -37.5272
196 -39.8177 197 -36.7678
E-fermi : -0.3381 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9531 2.00000
2 -22.6617 2.00000
3 -22.6245 2.00000
4 -22.5877 2.00000
5 -22.5761 2.00000
6 -22.5301 2.00000
7 -22.5136 2.00000
8 -22.4920 2.00000
9 -22.4268 2.00000
10 -22.3977 2.00000
11 -22.3555 2.00000
12 -22.3521 2.00000
13 -22.3087 2.00000
14 -22.2500 2.00000
15 -22.1817 2.00000
16 -22.0524 2.00000
17 -22.0399 2.00000
18 -21.9359 2.00000
19 -21.8825 2.00000
20 -21.8509 2.00000
21 -21.8360 2.00000
22 -21.8153 2.00000
23 -21.7567 2.00000
24 -21.6952 2.00000
25 -21.4637 2.00000
26 -20.2451 2.00000
27 -19.9015 2.00000
28 -19.8426 2.00000
29 -19.8349 2.00000
30 -19.7335 2.00000
31 -19.6958 2.00000
32 -19.6841 2.00000
33 -19.6570 2.00000
34 -19.6156 2.00000
35 -19.3422 2.00000
36 -18.1246 2.00000
37 -18.0535 2.00000
38 -17.9307 2.00000
39 -17.8902 2.00000
40 -17.7059 2.00000
41 -17.2428 2.00000
42 -17.0881 2.00000
43 -17.0723 2.00000
44 -16.9301 2.00000
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46 -16.8007 2.00000
47 -16.7240 2.00000
48 -16.6453 2.00000
49 -16.5487 2.00000
50 -16.3532 2.00000
51 -15.9789 2.00000
52 -15.9084 2.00000
53 -15.8166 2.00000
54 -15.7080 2.00000
55 -15.5774 2.00000
56 -15.3191 2.00000
57 -15.2356 2.00000
58 -15.2036 2.00000
59 -15.0281 2.00000
60 -14.9618 2.00000
61 -14.9468 2.00000
62 -14.7374 2.00000
63 -14.7055 2.00000
64 -14.6770 2.00000
65 -14.3792 2.00000
66 -14.2895 2.00000
67 -14.2451 2.00000
68 -14.1820 2.00000
69 -14.1504 2.00000
70 -14.1310 2.00000
71 -14.0428 2.00000
72 -13.9825 2.00000
73 -13.9398 2.00000
74 -13.9305 2.00000
75 -13.8824 2.00000
76 -13.8219 2.00000
77 -13.6649 2.00000
78 -13.5914 2.00000
79 -13.4457 2.00000
80 -13.3345 2.00000
81 -12.9980 2.00000
82 -12.8743 2.00000
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84 -12.7387 2.00000
85 -12.6142 2.00000
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87 -12.5101 2.00000
88 -12.4571 2.00000
89 -12.4012 2.00000
90 -12.2407 2.00000
91 -12.1308 2.00000
92 -11.9618 2.00000
93 -11.9191 2.00000
94 -11.6969 2.00000
95 -11.6646 2.00000
96 -11.5736 2.00000
97 -11.4204 2.00000
98 -11.4058 2.00000
99 -11.2742 2.00000
100 -11.1612 2.00000
101 -11.1271 2.00000
102 -11.0240 2.00000
103 -10.9968 2.00000
104 -10.9529 2.00000
105 -10.9330 2.00000
106 -10.8524 2.00000
107 -10.7895 2.00000
108 -10.6437 2.00000
109 -10.6095 2.00000
110 -10.5244 2.00000
111 -10.5012 2.00000
112 -10.4806 2.00000
113 -10.3733 2.00000
114 -10.3307 2.00000
115 -10.2890 2.00000
116 -10.2273 2.00000
117 -10.2182 2.00000
118 -10.1586 2.00000
119 -10.1325 2.00000
120 -10.0588 2.00000
121 -10.0055 2.00000
122 -9.9590 2.00000
123 -9.8720 2.00000
124 -9.7510 2.00000
125 -9.6644 2.00000
126 -9.5275 2.00000
127 -9.4242 2.00000
128 -9.3717 2.00000
129 -9.2804 2.00000
130 -9.1703 2.00000
131 -9.1323 2.00000
132 -9.0695 2.00000
133 -9.0569 2.00000
134 -8.9977 2.00000
135 -8.9016 2.00000
136 -8.8129 2.00000
137 -8.7704 2.00000
138 -8.7535 2.00000
139 -8.7396 2.00000
140 -8.6599 2.00000
141 -8.6501 2.00000
142 -8.4215 2.00000
143 -8.3562 2.00000
144 -8.3050 2.00000
145 -8.2361 2.00000
146 -8.0972 2.00000
147 -8.0613 2.00000
148 -8.0314 2.00000
149 -7.9708 2.00000
150 -7.8618 2.00000
151 -7.8176 2.00000
152 -7.8002 2.00000
153 -7.7521 2.00000
154 -7.7376 2.00000
155 -7.6710 2.00000
156 -7.6237 2.00000
157 -7.5820 2.00000
158 -7.5253 2.00000
159 -7.4836 2.00000
160 -7.3790 2.00000
161 -7.3452 2.00000
162 -7.3000 2.00000
163 -7.2557 2.00000
164 -7.1699 2.00000
165 -7.1460 2.00000
166 -7.1110 2.00000
167 -7.0936 2.00000
168 -7.0771 2.00000
169 -7.0694 2.00000
170 -7.0580 2.00000
171 -7.0017 2.00000
172 -6.9810 2.00000
173 -6.9677 2.00000
174 -6.9570 2.00000
175 -6.9171 2.00000
176 -6.8866 2.00000
177 -6.8654 2.00000
178 -6.8453 2.00000
179 -6.8071 2.00000
180 -6.7752 2.00000
181 -6.7662 2.00000
182 -6.7480 2.00000
183 -6.6994 2.00000
184 -6.6912 2.00000
185 -6.6426 2.00000
186 -6.6355 2.00000
187 -6.6123 2.00000
188 -6.5900 2.00000
189 -6.5386 2.00000
190 -6.5239 2.00000
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194 -6.3904 2.00000
195 -6.3499 2.00000
196 -6.3343 2.00000
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198 -6.3129 2.00000
199 -6.2905 2.00000
200 -6.2457 2.00000
201 -6.2256 2.00000
202 -6.1826 2.00000
203 -6.1455 2.00000
204 -6.1317 2.00000
205 -6.1007 2.00000
206 -6.0735 2.00000
207 -6.0619 2.00000
208 -6.0568 2.00000
209 -6.0051 2.00000
210 -5.9791 2.00000
211 -5.9604 2.00000
212 -5.9486 2.00000
213 -5.9048 2.00000
214 -5.8958 2.00000
215 -5.8693 2.00000
216 -5.8622 2.00000
217 -5.8446 2.00000
218 -5.8188 2.00000
219 -5.8076 2.00000
220 -5.7785 2.00000
221 -5.7527 2.00000
222 -5.7248 2.00000
223 -5.7059 2.00000
224 -5.6618 2.00000
225 -5.6413 2.00000
226 -5.6325 2.00000
227 -5.5914 2.00000
228 -5.5714 2.00000
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230 -5.5014 2.00000
231 -5.4876 2.00000
232 -5.4704 2.00000
233 -5.4616 2.00000
234 -5.4127 2.00000
235 -5.4052 2.00000
236 -5.3520 2.00000
237 -5.3264 2.00000
238 -5.3078 2.00000
239 -5.2792 2.00000
240 -5.2554 2.00000
241 -5.2345 2.00000
242 -5.2082 2.00000
243 -5.1854 2.00000
244 -5.1541 2.00000
245 -5.1280 2.00000
246 -5.1231 2.00000
247 -5.0716 2.00000
248 -5.0544 2.00000
249 -5.0438 2.00000
250 -5.0300 2.00000
251 -5.0102 2.00000
252 -4.9606 2.00000
253 -4.9310 2.00000
254 -4.9173 2.00000
255 -4.8872 2.00000
256 -4.8660 2.00000
257 -4.8018 2.00000
258 -4.7904 2.00000
259 -4.7699 2.00000
260 -4.7369 2.00000
261 -4.7218 2.00000
262 -4.6823 2.00000
263 -4.6465 2.00000
264 -4.5977 2.00000
265 -4.5808 2.00000
266 -4.5156 2.00000
267 -4.4416 2.00000
268 -4.3485 2.00000
269 -4.2903 2.00000
270 -4.2716 2.00000
271 -4.2502 2.00000
272 -4.0987 2.00000
273 -4.0967 2.00000
274 -4.0624 2.00000
275 -4.0363 2.00000
276 -3.9481 2.00000
277 -3.9414 2.00000
278 -3.8181 2.00000
279 -3.7652 2.00000
280 -3.6599 2.00000
281 -3.5579 2.00000
282 -3.5166 2.00000
283 -3.4125 2.00000
284 -3.4045 2.00000
285 -3.3698 2.00000
286 -3.3527 2.00000
287 -3.2144 2.00000
288 -3.0947 2.00000
289 -3.0076 2.00000
290 -2.9390 2.00000
291 -2.8874 2.00000
292 -2.8609 2.00000
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294 -2.8200 2.00000
295 -2.8019 2.00000
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297 -2.7369 2.00000
298 -2.7065 2.00000
299 -2.6959 2.00000
300 -2.6360 2.00000
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322 -1.8180 2.00000
323 -1.8016 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.004 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.004 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.122 -4.355 -0.448 -0.031 -0.318 -0.105 -0.003 -0.071
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3870.23262 -96.51266 -2913.15894 -174.95653 2250.42731 1122.52645
Hartree 5942.44726 9537.06883 6542.35359 -316.97596 1150.07197 209.23277
E(xc) -2772.84020 -2775.03150 -2772.23326 1.10325 5.76701 4.89347
Local -10710.80240-18177.14587-12321.33554 521.40237 -3329.42108 -1251.50231
n-local -1260.10908 -1258.83923 -1258.68775 -8.29963 -0.04565 -5.09918
augment 137.02828 139.32103 140.78637 -0.43031 2.29465 0.19596
Kinetic 11610.97759 11712.28361 11660.21902 -20.60303 -80.46335 -76.04399
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7136203 -14.0382521 -17.2389776 1.2401601 -1.3691317 4.2031641
in kB -12.3273870 -9.2475407 -11.3559827 0.8169415 -0.9019001 2.7687871
external PRESSURE = -10.9769702 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.961E+01 0.610E+01 0.601E+02 0.949E-12 0.437E-12 0.245E-12 -.960E+01 -.611E+01 -.601E+02 -.247E-01 -.774E-03 -.973E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57556 5.94228 11.88670 0.017780 -0.009409 0.014142
0.27744 6.63367 12.48163 -0.002535 -0.006223 0.004731
0.37644 7.90335 11.89542 -0.002933 0.018009 -0.011026
12.76910 8.02189 10.86184 0.014944 0.004134 0.007934
1.30911 8.84120 12.32427 -0.011890 -0.004962 -0.011472
2.12100 8.42464 13.37218 -0.001607 -0.002705 0.000862
2.03555 7.14532 0.46953 -0.003150 -0.014950 0.009558
1.11685 6.19892 0.03141 0.002172 -0.001830 0.004212
2.88694 7.11389 1.68618 0.001900 0.008834 0.009132
3.02419 9.25166 0.73659 0.010111 -0.001958 0.025941
3.65180 9.01147 3.10998 0.000193 0.006913 0.005003
4.59132 10.03053 3.25457 -0.014865 -0.014275 0.001454
4.67494 10.74331 4.45166 -0.019569 -0.012912 0.015610
3.81381 10.41508 5.49739 0.001606 -0.000623 -0.009812
2.87643 9.38329 5.35958 0.021173 0.014747 -0.014078
2.79527 8.68271 4.17033 0.010908 0.014771 0.002461
4.46437 12.20814 7.02475 0.000576 -0.029223 -0.011532
5.85278 12.30482 7.05233 0.010158 0.007558 0.006832
6.44011 0.02535 7.63132 -0.015386 -0.003307 -0.005159
5.63433 1.03297 8.16230 -0.007136 0.005835 0.008840
4.24112 0.94162 8.09411 0.018460 -0.001844 0.000110
3.66182 13.22776 7.52212 -0.008304 0.000482 0.002175
7.17354 2.04944 9.87593 -0.012416 -0.006533 -0.006150
7.29615 3.42084 10.44124 -0.007997 0.006486 -0.000722
6.35107 4.23945 9.81516 -0.013856 0.010810 -0.008327
5.67475 3.44473 8.76801 0.007259 -0.007994 0.005099
6.14780 5.57194 10.16203 -0.003842 -0.020189 -0.014782
7.01085 6.05241 11.13785 0.015029 -0.001447 0.006758
7.97949 5.24254 11.73671 0.013014 -0.014098 0.001714
8.14482 3.89520 11.43450 0.011603 0.033220 0.023143
8.83473 6.09613 12.58861 -0.015886 -0.006388 -0.005146
7.20773 7.44656 11.61783 0.008273 -0.015363 -0.002492
9.27743 8.54767 12.55542 -0.000232 0.004070 -0.005532
10.27447 8.48979 0.06412 -0.012721 -0.009970 0.005612
11.27526 9.45073 0.08719 0.011582 -0.001254 -0.001490
11.26269 10.49369 12.63614 0.008862 0.015788 -0.005077
10.23624 10.59555 11.69819 -0.010150 -0.000421 -0.019200
9.24470 9.62098 11.65070 0.000542 -0.004161 0.002530
12.62291 11.92486 0.41726 0.013975 0.004277 0.018167
0.49054 12.05133 0.79799 0.013341 0.000526 -0.002227
0.80515 12.44266 2.10567 0.013346 -0.009966 -0.012850
13.24234 12.73951 2.99484 0.003001 0.006655 0.004896
11.90989 12.72066 2.56010 -0.009225 -0.002743 0.003011
11.59528 12.29914 1.28504 -0.010144 0.004470 0.000014
12.57063 12.26037 5.28286 -0.006342 -0.006950 0.012952
12.62181 12.97357 6.56399 -0.005357 -0.001444 0.002335
0.21612 0.47757 6.50692 0.003117 0.009485 0.019415
0.70944 0.52691 5.08642 -0.002714 -0.004694 0.001353
0.63796 1.15908 7.64556 0.010192 0.006162 -0.005089
13.33132 0.96232 8.79015 -0.003562 -0.014141 -0.010585
12.15826 0.21324 8.75632 -0.004285 -0.005051 -0.004254
11.78977 12.84010 7.66397 0.012141 0.009883 -0.002779
11.45659 0.32355 10.04642 -0.003822 0.004365 0.003286
0.05705 1.48583 10.20606 -0.004931 0.026356 0.002561
11.92861 1.46443 12.21694 -0.000730 -0.001462 -0.012122
10.57970 1.46992 12.61737 -0.011690 -0.001778 -0.001453
10.21574 1.90970 0.41789 -0.006262 0.000200 0.005686
11.18644 2.37856 1.30438 0.008570 -0.004165 -0.022523
12.53122 2.34782 0.92903 0.006427 0.001969 0.004959
12.90364 1.88153 13.14216 0.007485 0.005241 0.010339
9.78771 3.36787 3.05844 -0.023968 0.009644 0.005619
8.83622 3.99943 2.25029 -0.000427 0.003882 -0.003439
7.76274 4.67601 2.83479 -0.000000 -0.001985 -0.011594
7.62936 4.72457 4.22002 -0.003669 0.006262 0.003280
8.57785 4.07950 5.02622 0.006099 -0.004767 0.006870
9.64606 3.40016 4.45383 0.001716 0.002292 0.003442
5.38836 5.34226 5.37685 0.006581 0.006922 0.005053
5.11257 6.47900 6.32819 0.006802 0.009309 0.005279
6.22183 7.33332 6.32332 -0.005832 0.012056 0.010741
7.16412 6.85196 5.29231 -0.003535 -0.010388 -0.004266
6.37272 8.40460 7.20047 -0.004388 -0.003709 -0.005158
5.30714 8.60275 8.06619 -0.015811 0.000639 0.006518
4.15275 7.81768 8.02311 0.006589 -0.012953 -0.021151
4.02290 6.72391 7.16356 -0.013769 0.011322 0.016967
3.15555 8.42958 8.94572 0.001820 -0.003734 -0.002304
5.11150 9.69474 9.04931 0.009816 -0.006806 -0.017669
3.05292 10.71301 10.02839 -0.008661 0.029866 0.013785
1.69203 10.87382 9.74632 0.000775 0.004026 0.000184
1.02584 12.04403 10.09852 0.014201 -0.000086 -0.000567
1.73199 13.11754 10.64844 0.001481 -0.014650 -0.003745
3.05742 12.91404 11.04543 0.008555 -0.008872 -0.002095
3.71139 11.71496 10.76265 -0.020104 -0.003099 -0.009696
1.50689 3.63272 10.03655 0.004734 0.010887 0.006053
0.10705 3.06071 10.20902 0.004400 -0.017127 -0.025308
12.57504 3.57972 9.22542 -0.004736 0.009807 -0.005529
12.96617 4.27395 8.13144 0.018345 -0.006315 0.006792
0.90330 4.48811 7.83722 -0.019014 0.001999 -0.005609
1.86604 4.15264 8.72600 -0.010022 -0.008815 -0.002660
11.07183 5.82672 7.92156 -0.001576 -0.008068 -0.003455
10.85985 6.94935 7.00571 -0.002227 0.016173 -0.008633
11.50055 6.66367 5.79112 -0.003148 0.002861 0.000515
12.28866 5.41927 5.97651 -0.009034 0.015692 -0.004085
11.37376 7.49068 4.67771 -0.001805 0.000577 -0.003557
10.62051 8.63962 4.89810 0.004486 -0.011994 0.004343
10.10150 8.97056 6.15199 -0.005504 0.011404 -0.004714
10.17875 8.13195 7.25118 -0.006034 0.007545 -0.002397
9.32887 10.22187 6.03252 0.009838 -0.018664 0.006519
10.09208 9.62956 3.92393 -0.000309 0.001692 0.015354
8.60859 11.65657 4.15285 0.007364 0.007204 0.016489
7.81128 11.54091 3.01055 0.000175 0.004689 -0.000629
7.01675 12.61050 2.59803 0.004977 -0.001240 0.004268
7.02298 0.39584 3.34180 0.006687 -0.004183 0.000677
7.86041 0.52240 4.45521 0.001583 0.010145 0.011253
8.65510 12.86723 4.85623 -0.002442 -0.009735 -0.010650
5.57660 1.74705 1.94098 -0.007075 0.001752 0.001348
4.38935 2.47623 2.04674 -0.004196 0.007801 0.012494
3.73953 2.87370 0.88124 -0.014199 0.005428 0.008275
4.25464 2.53761 13.09650 -0.005911 0.002934 0.004307
5.43992 1.80739 13.01549 -0.004181 -0.000345 -0.002106
6.12115 1.41957 0.69734 0.014025 -0.008781 0.008088
12.04373 6.83445 10.96633 0.003523 0.018776 -0.007374
3.39630 8.43002 1.83733 -0.009140 -0.006452 -0.012904
6.19918 2.14201 8.84724 0.001273 0.012218 0.013054
8.40687 7.43437 12.37435 0.009791 0.014045 0.006089
13.41673 12.94913 4.39443 -0.004927 -0.008025 -0.013509
12.28663 1.05140 10.89949 -0.011621 -0.010725 -0.002919
6.69790 5.60049 4.86845 0.006572 0.003190 -0.006607
3.75718 9.59283 9.49118 0.010337 -0.012005 -0.009560
12.04043 4.99310 7.32563 0.013101 -0.024871 0.011768
9.30475 10.53942 4.67137 -0.003901 -0.001158 -0.002221
3.77570 11.03949 6.71892 0.010307 0.019072 0.005729
12.14284 4.82397 12.13486 -0.001461 0.001385 -0.001305
12.53724 8.92271 10.06752 -0.002168 -0.020533 0.011155
3.08110 6.18662 2.45728 -0.007681 0.003898 0.001026
3.34493 10.42032 0.58922 -0.004425 -0.007410 -0.005212
12.29900 11.43116 12.63089 -0.005359 -0.012548 -0.011320
7.73286 1.02848 10.23617 0.001130 -0.000440 0.005133
4.83065 3.82301 7.96683 0.004027 -0.001911 0.002798
9.74961 5.73478 13.31110 0.003337 0.003382 0.001166
6.50063 8.41909 11.40138 0.006574 0.006366 -0.004941
10.93788 2.75520 2.61594 0.009310 -0.002906 0.003599
11.95301 11.23269 5.03755 0.003959 0.006805 -0.003289
1.55054 1.25426 4.59105 0.006606 0.002312 -0.001890
10.33822 13.27804 10.28592 0.012548 0.005695 -0.003414
2.27743 3.72127 10.99914 0.000786 -0.004534 -0.011821
1.23727 1.00489 10.85032 0.001940 -0.006678 0.001235
4.69124 4.39213 5.08842 -0.007920 -0.010720 -0.002827
8.15959 7.41322 4.85575 0.005140 0.004745 -0.004095
2.01974 8.02338 9.16269 -0.002989 0.003690 0.001238
5.92113 10.53878 9.38586 -0.013719 -0.005343 -0.002658
6.20127 1.47036 3.14389 -0.000929 0.003778 -0.005600
10.52289 5.62172 9.00269 -0.002911 -0.000662 0.011312
13.03407 4.85448 5.19556 0.003246 -0.006445 0.001705
8.77675 10.83846 6.94072 -0.002025 0.001831 -0.003058
10.23730 9.65543 2.71690 -0.003524 0.001549 -0.010957
1.35811 9.84624 11.91135 -0.002000 -0.005620 -0.000000
1.01331 5.21647 0.49258 -0.001116 0.000979 0.006551
5.23306 10.29515 2.41745 0.009141 0.001934 -0.009003
5.38887 11.55812 4.54961 0.014310 0.015461 0.001984
2.19370 9.17245 6.18239 -0.015012 -0.004294 0.013986
2.04866 7.89868 4.05177 -0.015676 -0.013618 -0.003238
6.49292 11.49948 6.70019 0.000328 -0.004534 -0.002610
7.52372 0.07740 7.71854 0.016063 0.002567 0.000999
3.62167 1.72266 8.52783 -0.005602 0.013079 0.010958
2.58464 13.08539 7.51940 -0.003739 -0.000424 0.003839
5.39687 6.19401 9.67761 0.002312 -0.004002 -0.001617
8.91373 3.28398 11.90739 -0.002860 0.002435 -0.000534
10.28175 7.69060 0.79712 -0.000189 0.003716 -0.001540
12.04450 9.40696 0.85615 0.006212 0.001814 0.009660
10.20441 11.43500 11.00680 0.005663 0.002328 -0.000191
8.44871 9.70704 10.91153 0.010899 0.003661 0.000892
1.28990 11.79309 0.10295 -0.007508 0.002375 0.011673
1.84665 12.47229 2.42830 -0.010313 -0.000059 0.000145
11.11002 13.01153 3.24086 0.007885 0.000042 -0.006764
10.55674 12.23354 0.96366 0.008619 0.000169 0.002607
1.51105 1.80922 7.62070 -0.005724 -0.006553 -0.001963
10.91937 12.18205 7.68997 -0.001092 0.000307 -0.000182
9.81276 1.09537 11.94179 0.004302 0.002607 0.000099
9.16882 1.86262 0.71608 0.000125 -0.000920 -0.002373
13.29007 2.66441 1.64676 -0.003924 -0.001881 -0.006249
0.49117 1.84341 12.88796 -0.005573 0.001629 -0.000542
8.97002 4.03257 1.17270 -0.002750 -0.002162 -0.000048
7.04296 5.20190 2.20570 -0.000487 -0.002554 -0.001120
8.48450 4.13416 6.11368 -0.000494 0.000394 -0.012919
10.39845 2.90640 5.07083 -0.001920 0.000217 -0.001140
7.24718 9.05499 7.21300 -0.003194 -0.002436 -0.004628
3.12715 6.10691 7.14235 0.005291 0.006455 0.001793
1.11724 10.07672 9.28179 -0.000138 0.000677 -0.000332
13.42896 12.07376 9.93086 -0.013901 0.000625 -0.003586
3.58599 0.30883 11.56667 0.003110 0.007493 0.005635
4.74793 11.58871 11.06260 0.001817 -0.001973 0.001684
13.25577 3.35992 11.22093 -0.001834 0.008145 0.014248
11.51980 3.41862 9.44105 0.004062 0.001031 0.002189
1.16895 4.95034 6.88622 0.001886 -0.001807 -0.005649
2.91808 4.36066 8.53575 0.007642 -0.001739 -0.006825
11.80226 7.24023 3.70642 -0.002476 0.005836 0.007823
9.73049 8.37587 8.21471 0.001709 -0.001466 -0.000345
7.78803 10.60112 2.46030 0.000590 -0.012867 -0.006310
6.36097 12.49357 1.73701 -0.004651 -0.000979 -0.005189
7.84413 1.45930 5.00784 0.002537 -0.000806 0.000655
9.28517 12.96257 5.73820 0.002297 -0.001975 0.000111
4.00998 2.73573 3.03657 0.003209 -0.000736 -0.014298
2.82104 3.45806 0.95899 0.009785 -0.004081 -0.000843
5.85190 1.51927 12.04843 -0.003908 -0.003848 -0.002461
7.05881 0.87068 0.61995 -0.004968 0.001108 -0.003323
11.26493 6.58208 10.35039 -0.018265 -0.009767 -0.012625
3.72843 2.85057 12.19698 -0.002960 -0.000666 0.000943
-----------------------------------------------------------------------------------
total drift: -0.008612 -0.009570 0.025904
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4309563693 eV
energy without entropy= -1428.4782406091 energy(sigma->0) = -1428.44671778
d Force = 0.2470607E-03[-0.266E-04, 0.521E-03] d Energy = 0.2659166E-03-0.189E-04
d Force =-0.6333217E-01[-0.622E-01,-0.644E-01] d Ewald =-0.6333303E-01 0.860E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1599490E-03 (-0.6293614E-02)
number of electron 692.0000018 magnetization
augmentation part 29.5149908 magnetization
free energy = -0.142843111603E+04 energy without entropy= -0.142847832794E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 2) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.1130915E-03 (-0.1383183E-03)
number of electron 692.0000018 magnetization
augmentation part 29.5150672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9447
0.9447
free energy = -0.142843122912E+04 energy without entropy= -0.142847843928E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 3) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) : 0.6614078E-05 (-0.2889166E-05)
number of electron 692.0000018 magnetization
augmentation part 29.5150672 magnetization
free energy = -0.142843122250E+04 energy without entropy= -0.142847843465E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1059 2 -55.1928 3 -55.2100 4 -57.1275 5 -55.0492
6 -55.2596 7 -55.2756 8 -55.1608 9 -57.1986 10 -57.2213
11 -55.3186 12 -54.3975 13 -54.2811 14 -55.8323 15 -54.3344
16 -54.4496 17 -55.6423 18 -54.2210 19 -54.3166 20 -55.3567
21 -54.3752 22 -54.2074 23 -57.3736 24 -55.4858 25 -55.4825
26 -57.4214 27 -55.3859 28 -55.4933 29 -55.4588 30 -55.3070
31 -57.3538 32 -57.4020 33 -55.2723 34 -54.0755 35 -54.0300
36 -55.3931 37 -53.8454 38 -54.1070 39 -55.5315 40 -54.1001
41 -54.2687 42 -55.2159 43 -54.2270 44 -54.0822 45 -57.2677
46 -55.2936 47 -55.3726 48 -57.2579 49 -55.2380 50 -55.4480
51 -55.2156 52 -55.1632 53 -56.9074 54 -57.4644 55 -55.3331
56 -54.1562 57 -54.2489 58 -55.6555 59 -54.1364 60 -54.2330
61 -55.9353 62 -54.3364 63 -54.5143 64 -55.3581 65 -54.6239
66 -54.4677 67 -57.1744 68 -55.3462 69 -55.3496 70 -57.2387
71 -55.1938 72 -55.2954 73 -55.3398 74 -55.2708 75 -57.2833
76 -57.1292 77 -55.2687 78 -54.1363 79 -54.1890 80 -55.7164
81 -54.0976 82 -54.1510 83 -56.4211 84 -54.9955 85 -54.9807
86 -56.0070 87 -55.1484 88 -54.5916 89 -57.8318 90 -55.5601
91 -55.5682 92 -57.6840 93 -55.3756 94 -55.4028 95 -55.3837
96 -55.3636 97 -57.3079 98 -57.2523 99 -55.3982 100 -54.4950
101 -54.3795 102 -55.8109 103 -54.2598 104 -54.4732 105 -55.4083
106 -53.7352 107 -53.8033 108 -53.6021 109 -53.9288 110 -53.9986
111 -70.2326 112 -70.5702 113 -70.8548 114 -70.8194 115 -70.6484
116 -70.5344 117 -70.5499 118 -70.6529 119 -71.1529 120 -70.7576
121 -77.2306 122 -75.7976 123 -75.7736 124 -75.9025 125 -75.9606
126 -76.8261 127 -76.0486 128 -76.1426 129 -76.0986 130 -76.1074
131 -77.2625 132 -76.0462 133 -75.8938 134 -75.4905 135 -75.7292
136 -77.1746 137 -75.8067 138 -75.9776 139 -75.9711 140 -75.8388
141 -77.0792 142 -76.6584 143 -76.4086 144 -76.0232 145 -75.9450
146 -37.9099 147 -38.0720 148 -37.5839 149 -37.5969 150 -37.7210
151 -37.7336 152 -37.4485 153 -37.4677 154 -37.7254 155 -37.6182
156 -38.3625 157 -38.1671 158 -37.2351 159 -37.3743 160 -36.9322
161 -37.2456 162 -37.2871 163 -37.3791 164 -37.5331 165 -37.3944
166 -38.2454 167 -38.0798 168 -37.1906 169 -37.6762 170 -37.3702
171 -37.3996 172 -37.5753 173 -37.6801 174 -37.9885 175 -37.8241
176 -38.1380 177 -38.2207 178 -37.2376 179 -37.6460 180 -37.3357
181 -37.1610 182 -37.8430 183 -38.0631 184 -38.1480 185 -37.7146
186 -38.2878 187 -38.3286 188 -37.6627 189 -37.6970 190 -37.5481
191 -37.7698 192 -36.8208 193 -36.9967 194 -37.2872 195 -37.5285
196 -39.8167 197 -36.7676
E-fermi : -0.3381 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9521 2.00000
2 -22.6624 2.00000
3 -22.6259 2.00000
4 -22.5867 2.00000
5 -22.5765 2.00000
6 -22.5292 2.00000
7 -22.5133 2.00000
8 -22.4914 2.00000
9 -22.4263 2.00000
10 -22.3974 2.00000
11 -22.3556 2.00000
12 -22.3524 2.00000
13 -22.3084 2.00000
14 -22.2487 2.00000
15 -22.1820 2.00000
16 -22.0519 2.00000
17 -22.0388 2.00000
18 -21.9346 2.00000
19 -21.8822 2.00000
20 -21.8511 2.00000
21 -21.8359 2.00000
22 -21.8144 2.00000
23 -21.7576 2.00000
24 -21.6961 2.00000
25 -21.4644 2.00000
26 -20.2446 2.00000
27 -19.9025 2.00000
28 -19.8417 2.00000
29 -19.8348 2.00000
30 -19.7336 2.00000
31 -19.6959 2.00000
32 -19.6846 2.00000
33 -19.6574 2.00000
34 -19.6155 2.00000
35 -19.3415 2.00000
36 -18.1247 2.00000
37 -18.0530 2.00000
38 -17.9307 2.00000
39 -17.8900 2.00000
40 -17.7061 2.00000
41 -17.2431 2.00000
42 -17.0882 2.00000
43 -17.0724 2.00000
44 -16.9301 2.00000
45 -16.8584 2.00000
46 -16.8010 2.00000
47 -16.7246 2.00000
48 -16.6453 2.00000
49 -16.5486 2.00000
50 -16.3529 2.00000
51 -15.9791 2.00000
52 -15.9082 2.00000
53 -15.8167 2.00000
54 -15.7080 2.00000
55 -15.5774 2.00000
56 -15.3192 2.00000
57 -15.2355 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3870.65917 -96.72902 -2912.48217 -174.04410 2250.34991 1122.73889
Hartree 5942.35335 9536.76378 6542.80921 -316.53010 1149.94065 209.27692
E(xc) -2772.84088 -2775.03059 -2772.23022 1.10529 5.76717 4.89420
Local -10710.33271-18176.56493-12322.46304 520.10825 -3329.18267 -1251.72184
n-local -1260.10619 -1258.83004 -1258.69376 -8.30579 -0.03723 -5.09980
augment 137.02944 139.32082 140.78751 -0.43117 2.29426 0.19442
Kinetic 11611.05587 11712.23276 11660.21033 -20.63860 -80.49474 -76.06790
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6827528 -14.0196724 -17.2445929 1.2637775 -1.3626454 4.2148904
in kB -12.3070534 -9.2353016 -11.3596817 0.8324992 -0.8976273 2.7765116
external PRESSURE = -10.9673456 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.231E+02 0.313E+02 -.254E+02 0.273E+02 -.346E+02 0.280E+02 -.422E+01 0.331E+01 -.257E+01 0.160E-03 -.104E-03 -.654E-03
-.171E+01 0.375E+02 -.614E+02 0.176E+01 -.420E+02 0.654E+02 -.490E-01 0.444E+01 -.405E+01 0.219E-03 -.258E-03 -.623E-05
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0.314E+02 -.239E+02 0.341E+02 -.316E+02 0.285E+02 -.379E+02 0.221E+00 -.464E+01 0.377E+01 -.112E-02 0.333E-03 0.250E-03
0.403E+02 -.267E+02 0.358E+02 -.446E+02 0.273E+02 -.398E+02 0.434E+01 -.571E+00 0.396E+01 -.572E-03 -.130E-03 0.559E-03
-.562E+02 0.212E+01 0.152E+02 0.606E+02 -.349E+01 -.189E+02 -.434E+01 0.137E+01 0.369E+01 -.482E-04 -.164E-03 -.386E-03
-.707E+02 -.868E+01 -.119E+02 0.763E+02 0.885E+01 0.136E+02 -.560E+01 -.171E+00 -.169E+01 -.705E-04 0.167E-03 0.357E-04
0.458E+02 -.278E+02 -.237E+02 -.501E+02 0.294E+02 0.272E+02 0.433E+01 -.154E+01 -.356E+01 -.103E-03 -.300E-03 -.299E-03
0.754E+02 -.171E+01 0.889E+01 -.810E+02 0.135E+01 -.106E+02 0.559E+01 0.358E+00 0.169E+01 -.102E-03 -.160E-03 0.350E-03
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0.485E+02 0.321E+02 -.572E+01 -.532E+02 -.357E+02 0.591E+01 0.472E+01 0.356E+01 -.198E+00 0.413E-03 -.150E-03 0.166E-03
0.656E+02 0.181E+02 0.123E+02 -.698E+02 -.203E+02 -.161E+02 0.417E+01 0.218E+01 0.375E+01 -.137E-04 -.398E-04 0.183E-03
0.653E+02 0.134E+02 -.861E+01 -.709E+02 -.137E+02 0.102E+02 0.556E+01 0.280E+00 -.157E+01 -.946E-05 -.320E-04 0.339E-03
-.619E+02 -.320E+02 -.495E+02 0.659E+02 0.336E+02 0.534E+02 -.402E+01 -.166E+01 -.384E+01 0.198E-03 -.155E-03 0.101E-03
-.708E+02 -.862E+01 -.313E+02 0.766E+02 0.838E+01 0.300E+02 -.576E+01 0.240E+00 0.133E+01 0.221E-03 -.470E-04 -.111E-03
0.113E+02 -.661E+01 0.423E+02 -.105E+02 0.689E+01 -.482E+02 -.779E+00 -.283E+00 0.589E+01 0.297E-03 0.316E-03 0.208E-06
0.481E+02 -.339E+02 0.471E+02 -.520E+02 0.366E+02 -.505E+02 0.385E+01 -.278E+01 0.334E+01 -.284E-04 0.711E-03 0.387E-03
-.160E+01 0.141E+02 -.598E+02 0.111E+01 -.139E+02 0.655E+02 0.485E+00 -.266E+00 -.568E+01 0.359E-03 -.409E-05 0.323E-04
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-.408E+02 -.251E+02 -.975E+01 0.455E+02 0.287E+02 0.986E+01 -.473E+01 -.359E+01 -.117E+00 0.104E-04 -.575E-03 0.348E-03
0.555E+02 0.315E+02 0.186E+02 -.603E+02 -.349E+02 -.188E+02 0.486E+01 0.338E+01 0.123E+00 0.889E-04 0.837E-04 0.142E-03
0.414E+02 0.308E+02 0.395E+02 -.446E+02 -.353E+02 -.420E+02 0.323E+01 0.442E+01 0.247E+01 0.747E-04 -.771E-04 0.358E-03
0.481E+02 0.295E+02 0.123E+02 -.540E+02 -.295E+02 -.131E+02 0.589E+01 -.191E-02 0.874E+00 0.137E-03 -.848E-04 0.586E-04
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0.529E+01 -.263E+02 -.577E+02 -.695E+01 0.280E+02 0.629E+02 0.167E+01 -.165E+01 -.520E+01 -.529E-04 -.231E-03 -.365E-03
0.732E+02 0.112E+02 -.825E+00 -.790E+02 -.120E+02 0.202E+01 0.573E+01 0.771E+00 -.120E+01 0.247E-03 -.575E-04 -.157E-04
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0.242E+02 -.178E+02 -.569E+02 -.266E+02 0.192E+02 0.621E+02 0.239E+01 -.137E+01 -.523E+01 0.187E-03 0.577E-04 -.161E-03
0.226E+02 0.496E+02 0.549E+02 -.226E+02 -.547E+02 -.579E+02 0.637E-01 0.505E+01 0.299E+01 0.904E-04 -.832E-04 -.160E-03
0.378E+02 0.220E+02 0.611E+02 -.414E+02 -.226E+02 -.657E+02 0.353E+01 0.640E+00 0.463E+01 -.662E-04 -.375E-03 -.255E-03
0.247E-01 -.452E+02 -.376E+02 -.142E+00 0.503E+02 0.405E+02 0.120E+00 -.507E+01 -.294E+01 0.288E-03 0.848E-04 0.258E-03
-.280E+02 -.336E+02 -.467E+02 0.313E+02 0.341E+02 0.515E+02 -.333E+01 -.501E+00 -.477E+01 0.282E-03 -.897E-04 -.769E-04
0.378E+02 -.156E+02 -.440E+02 -.398E+02 0.170E+02 0.493E+02 0.204E+01 -.142E+01 -.535E+01 -.460E-03 -.467E-04 -.428E-04
0.437E+02 -.288E+02 -.175E+02 -.485E+02 0.319E+02 0.180E+02 0.482E+01 -.310E+01 -.436E+00 -.134E-03 -.554E-04 -.472E-03
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-.401E+02 0.362E+02 0.207E+02 0.450E+02 -.391E+02 -.212E+02 -.495E+01 0.292E+01 0.473E+00 0.205E-03 0.184E-03 -.872E-04
0.564E+02 0.255E+01 0.324E+02 -.620E+02 -.441E+01 -.368E+02 0.556E+01 0.184E+01 0.437E+01 0.884E-04 0.391E-03 -.126E-03
0.933E+01 -.174E+02 0.174E+02 -.123E+02 0.191E+02 -.223E+02 0.294E+01 -.177E+01 0.486E+01 0.236E-03 0.105E-03 -.131E-03
-----------------------------------------------------------------------------------------------
0.956E+01 0.612E+01 0.600E+02 0.647E-12 0.362E-12 0.668E-12 -.961E+01 -.612E+01 -.600E+02 0.335E-01 -.971E-02 0.154E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57549 5.94202 11.88702 0.016012 -0.004100 0.009551
0.27730 6.63343 12.48193 -0.001499 -0.002780 0.005601
0.37644 7.90320 11.89558 -0.007589 0.008659 -0.010303
12.76915 8.02169 10.86197 0.014913 -0.000581 0.010994
1.30902 8.84088 12.32435 -0.005143 -0.004670 -0.005930
2.12094 8.42435 13.37235 -0.003311 -0.005135 0.001450
2.03532 7.14502 0.46987 0.000269 -0.006648 0.010257
1.11663 6.19872 0.03181 -0.000105 -0.003235 0.002729
2.88656 7.11381 1.68666 0.000727 0.007624 0.009480
3.02413 9.25143 0.73675 0.008368 -0.003324 0.023527
3.65172 9.01142 3.11012 -0.000496 0.005873 0.002068
4.59123 10.03030 3.25467 -0.009048 -0.008109 0.000444
4.67495 10.74323 4.45172 -0.014283 -0.009179 0.012639
3.81386 10.41523 5.49741 0.002432 0.000823 -0.006210
2.87650 9.38357 5.35945 0.016221 0.014920 -0.005655
2.79521 8.68293 4.17039 0.004490 0.009042 0.002710
4.46440 12.20813 7.02469 0.003042 -0.017669 -0.006750
5.85286 12.30498 7.05229 0.007986 0.003321 0.005798
6.44004 0.02533 7.63155 -0.007085 0.001113 -0.002191
5.63440 1.03298 8.16283 -0.004463 0.002931 0.006289
4.24132 0.94158 8.09459 0.010185 -0.000324 0.001540
3.66196 13.22787 7.52227 -0.003686 -0.002401 0.002224
7.17336 2.04941 9.87635 -0.006794 -0.007000 0.000947
7.29602 3.42087 10.44154 -0.002038 0.012349 0.008330
6.35108 4.23959 9.81534 -0.009964 0.002106 -0.008189
5.67484 3.44468 8.76818 0.009341 -0.002209 0.008729
6.14807 5.57202 10.16199 -0.001175 -0.009932 -0.009505
7.01122 6.05265 11.13798 0.006725 -0.010247 -0.002903
7.97968 5.24255 11.73700 0.009363 -0.001308 0.002685
8.14482 3.89546 11.43506 0.006932 0.015297 0.012502
8.83486 6.09624 12.58869 -0.010770 -0.001494 -0.000098
7.20806 7.44672 11.61749 0.009582 -0.007666 -0.000692
9.27769 8.54792 12.55530 -0.000780 -0.000493 -0.003262
10.27449 8.48995 0.06421 -0.011037 -0.004160 0.002160
11.27541 9.45084 0.08719 0.012726 -0.001066 -0.002929
11.26325 10.49368 12.63600 0.006058 0.015186 -0.007023
10.23681 10.59554 11.69795 -0.004461 -0.000259 -0.017907
9.24524 9.62111 11.65052 -0.000325 -0.004413 0.000279
12.62328 11.92496 0.41730 0.013140 0.002714 0.011926
0.49090 12.05129 0.79799 0.012698 0.000816 -0.000479
0.80547 12.44258 2.10568 0.010813 -0.009643 -0.009485
13.24260 12.73954 2.99490 0.003690 0.004751 -0.001334
11.91011 12.72075 2.56006 -0.004443 -0.002820 0.002906
11.59556 12.29919 1.28498 -0.005982 0.005618 0.001505
12.57068 12.26047 5.28282 -0.005828 -0.008262 0.010932
12.62188 12.97361 6.56387 -0.002675 0.001715 0.005645
0.21636 0.47750 6.50698 0.001473 0.007006 0.013607
0.70982 0.52671 5.08644 -0.001072 -0.002662 0.001610
0.63811 1.15910 7.64550 0.009946 0.005067 -0.002623
13.33132 0.96242 8.79004 -0.001170 -0.012803 -0.009350
12.15825 0.21337 8.75618 -0.002104 -0.002383 -0.002132
11.78985 12.84027 7.66386 0.005428 0.004479 -0.004562
11.45659 0.32374 10.04629 -0.001723 0.004535 -0.000569
0.05720 1.48597 10.20605 -0.009057 0.023016 -0.002137
11.92868 1.46445 12.21675 -0.003350 -0.000235 -0.006094
10.57973 1.46987 12.61727 -0.008853 -0.001307 -0.001726
10.21569 1.90968 0.41779 -0.003688 -0.000622 0.003219
11.18639 2.37855 1.30424 0.007592 -0.002747 -0.019667
12.53115 2.34789 0.92898 0.006270 0.001208 0.002885
12.90366 1.88163 13.14218 0.004424 0.003400 0.004831
9.78762 3.36788 3.05832 -0.020295 0.007337 0.005224
8.83611 3.99930 2.25013 -0.001456 0.003548 -0.006144
7.76256 4.67588 2.83444 -0.001146 -0.002389 -0.006789
7.62910 4.72464 4.21972 0.002599 0.002483 0.002045
8.57769 4.07958 5.02596 0.005032 -0.003704 0.003550
9.64601 3.40024 4.45368 -0.000843 0.004309 0.003603
5.38825 5.34229 5.37665 0.002405 0.000943 0.003861
5.11250 6.47894 6.32799 -0.000045 0.010579 0.009585
6.22165 7.33335 6.32317 -0.004644 0.007715 0.005076
7.16397 6.85194 5.29197 -0.003902 -0.003645 -0.000164
6.37240 8.40457 7.20022 -0.006396 0.001988 0.000464
5.30673 8.60275 8.06609 -0.006509 -0.002989 -0.002251
4.15251 7.81749 8.02293 0.003277 -0.005275 -0.013731
4.02267 6.72383 7.16351 -0.008207 0.005792 0.008454
3.15529 8.42953 8.94563 -0.000360 -0.004750 -0.002874
5.11132 9.69475 9.04906 0.003982 -0.008033 -0.016346
3.05271 10.71302 10.02839 -0.007420 0.020725 0.009272
1.69190 10.87379 9.74620 0.000456 0.004388 0.000083
1.02588 12.04399 10.09850 0.004709 0.002303 -0.001999
1.73185 13.11751 10.64853 0.004267 -0.013405 -0.003443
3.05726 12.91386 11.04552 0.005386 -0.004836 -0.000833
3.71108 11.71476 10.76269 -0.012836 -0.001198 -0.004511
1.50716 3.63264 10.03615 0.001712 0.010428 0.001572
0.10728 3.06077 10.20879 0.001243 -0.015611 -0.018733
12.57505 3.57979 9.22533 -0.001172 0.007952 -0.002550
12.96620 4.27385 8.13127 0.011952 -0.005340 0.005367
0.90310 4.48786 7.83674 -0.011503 -0.000027 -0.001875
1.86603 4.15235 8.72539 -0.005178 -0.008695 -0.004056
11.07170 5.82658 7.92153 -0.003832 -0.009610 0.002789
10.85976 6.94939 7.00577 -0.002139 0.012988 -0.006323
11.50039 6.66366 5.79123 -0.002928 0.005852 -0.004666
12.28844 5.41930 5.97642 -0.007484 0.012886 -0.002128
11.37363 7.49074 4.67776 -0.002024 -0.002209 -0.001420
10.62039 8.63963 4.89822 0.003204 -0.009349 0.002369
10.10133 8.97070 6.15207 -0.002017 0.003375 -0.001378
10.17866 8.13194 7.25126 -0.008603 0.011575 -0.002954
9.32877 10.22182 6.03255 0.002880 -0.008759 0.012500
10.09192 9.62958 3.92400 0.001158 0.000786 0.014111
8.60860 11.65664 4.15288 0.005283 0.004964 0.013069
7.81123 11.54096 3.01054 0.003636 0.002918 0.003620
7.01684 12.61058 2.59820 0.000991 0.001150 0.000998
7.02298 0.39602 3.34186 0.008235 -0.003801 0.002034
7.86038 0.52257 4.45522 0.002777 0.007767 0.011209
8.65506 12.86724 4.85612 -0.002307 -0.003356 -0.006251
5.57665 1.74717 1.94098 -0.006630 0.001369 0.004671
4.38941 2.47637 2.04694 -0.002739 0.008272 0.004522
3.73947 2.87384 0.88145 -0.011695 0.004538 0.007358
4.25447 2.53757 13.09662 -0.007094 0.002693 0.007582
5.43964 1.80714 13.01557 -0.004129 -0.000448 -0.000426
6.12112 1.41939 0.69740 0.007095 -0.004735 0.005828
12.04379 6.83428 10.96641 0.002620 0.012197 -0.004454
3.39605 8.42993 1.83756 -0.008194 -0.008489 -0.012036
6.19925 2.14210 8.84775 -0.002171 0.003396 0.007592
8.40706 7.43463 12.37426 0.008600 0.011509 0.004543
13.41694 12.94910 4.39440 -0.003560 -0.006565 -0.010233
12.28659 1.05142 10.89933 -0.005567 -0.005937 0.000523
6.69782 5.60065 4.86813 0.000676 -0.001686 -0.007463
3.75699 9.59274 9.49108 0.008667 -0.009125 -0.007870
12.04032 4.99295 7.32554 0.010800 -0.021898 0.010764
9.30466 10.53947 4.67143 -0.002955 -0.002354 -0.001448
3.77583 11.03974 6.71906 0.006589 0.010320 -0.001267
12.14266 4.82379 12.13513 -0.001158 0.001554 -0.000785
12.53725 8.92241 10.06770 -0.002908 -0.013679 0.005725
3.08048 6.18675 2.45807 -0.009318 0.006109 0.000483
3.34496 10.42005 0.58922 -0.003286 -0.004528 -0.005458
12.29949 11.43123 12.63072 -0.006430 -0.012893 -0.004118
7.73264 1.02845 10.23691 -0.002748 0.003696 0.002979
4.83095 3.82301 7.96686 0.001273 -0.001981 -0.000544
9.74980 5.73523 13.31132 -0.000221 0.002843 -0.001396
6.50117 8.41943 11.40060 0.009688 0.001411 -0.005276
10.93790 2.75515 2.61586 0.005638 -0.001274 0.003246
11.95301 11.23284 5.03740 0.002784 0.005968 -0.003353
1.55109 1.25399 4.59115 0.004522 -0.001867 0.000077
10.33824 13.27829 10.28567 0.006371 0.003808 -0.001552
2.27787 3.72118 10.99855 0.003019 -0.004724 -0.008762
1.23726 1.00503 10.85035 0.003030 -0.011650 0.000523
4.69111 4.39200 5.08833 -0.001514 -0.002839 -0.001321
8.15938 7.41333 4.85542 0.005290 0.004974 -0.005103
2.01941 8.02342 9.16261 0.000661 0.004979 0.000246
5.92081 10.53889 9.38554 -0.010558 -0.002248 -0.002911
6.20145 1.47069 3.14395 -0.000696 0.001279 -0.008530
10.52271 5.62141 9.00272 0.000162 0.001113 0.004118
13.03386 4.85458 5.19542 0.002733 -0.006350 0.001054
8.77651 10.83856 6.94077 0.002473 -0.003880 -0.009634
10.23716 9.65542 2.71695 -0.004017 0.001487 -0.009683
1.35824 9.84582 11.91144 -0.002261 -0.002273 -0.001652
1.01305 5.21639 0.49304 -0.001765 -0.000816 0.007502
5.23289 10.29498 2.41742 0.008391 0.001189 -0.007062
5.38904 11.55805 4.54956 0.012218 0.012887 0.001485
2.19381 9.17289 6.18241 -0.014696 -0.004370 0.012269
2.04828 7.89904 4.05188 -0.012625 -0.010748 -0.002533
6.49295 11.49953 6.70022 0.000691 -0.003171 -0.002509
7.52378 0.07735 7.71892 0.011865 0.002092 0.000410
3.62172 1.72251 8.52858 -0.003234 0.010395 0.009621
2.58486 13.08537 7.51959 -0.006281 0.000164 0.004278
5.39737 6.19428 9.67731 0.003554 -0.004977 -0.000568
8.91370 3.28404 11.90790 -0.004354 0.004129 -0.000780
10.28152 7.69100 0.79732 0.000018 0.001658 0.000497
12.04449 9.40708 0.85616 0.008421 0.001609 0.012298
10.20528 11.43498 11.00661 0.004777 0.002809 -0.001661
8.44932 9.70727 10.91133 0.009938 0.003290 -0.000159
1.29019 11.79301 0.10295 -0.006665 0.002103 0.011184
1.84693 12.47204 2.42842 -0.009859 0.000129 0.000118
11.11030 13.01164 3.24083 0.006721 0.000425 -0.006338
10.55714 12.23368 0.96363 0.004568 -0.000313 0.000789
1.51129 1.80902 7.62073 -0.004463 -0.005419 -0.001993
10.91931 12.18213 7.68982 0.002848 0.003714 -0.000088
9.81288 1.09525 11.94168 0.003339 0.002526 -0.000179
9.16882 1.86253 0.71585 -0.001859 -0.000895 -0.001227
13.28991 2.66448 1.64671 -0.002417 -0.001138 -0.004661
0.49112 1.84350 12.88795 -0.003310 0.001896 -0.000325
8.96992 4.03233 1.17257 -0.002570 -0.002256 -0.001119
7.04274 5.20156 2.20533 -0.001140 -0.001825 -0.002384
8.48436 4.13426 6.11334 -0.000823 0.000814 -0.009973
10.39847 2.90660 5.07069 -0.002077 0.000149 -0.000840
7.24678 9.05511 7.21277 -0.003442 -0.002685 -0.004888
3.12702 6.10673 7.14215 0.004727 0.006699 0.002342
1.11713 10.07677 9.28149 0.000035 0.001114 0.000138
13.42894 12.07384 9.93073 -0.011124 0.000314 -0.003216
3.58567 0.30879 11.56674 0.004276 0.006127 0.005972
4.74765 11.58851 11.06293 -0.001160 -0.002245 0.000211
13.25620 3.36000 11.22095 -0.000968 0.007641 0.010002
11.51988 3.41859 9.44115 0.003404 0.001583 0.001885
1.16872 4.94992 6.88573 0.001946 -0.001253 -0.007508
2.91824 4.36015 8.53493 0.002511 -0.002568 -0.006650
11.80198 7.24019 3.70641 -0.002387 0.006152 0.008186
9.73032 8.37580 8.21479 0.002222 -0.001689 -0.000818
7.78795 10.60108 2.46043 0.000217 -0.011763 -0.006633
6.36105 12.49369 1.73721 -0.005239 -0.001152 -0.006041
7.84404 1.45951 5.00782 0.003355 -0.002094 0.000837
9.28501 12.96270 5.73819 0.002566 -0.002796 -0.000301
4.01022 2.73593 3.03667 0.002049 0.000220 -0.010202
2.82101 3.45828 0.95924 0.010380 -0.004320 -0.000812
5.85138 1.51885 12.04849 -0.003422 -0.004263 -0.003058
7.05865 0.87055 0.61987 -0.001813 -0.000953 -0.003044
11.26494 6.58179 10.35051 -0.016602 -0.008595 -0.011814
3.72811 2.85050 12.19716 -0.002364 -0.001066 0.001070
-----------------------------------------------------------------------------------
total drift: -0.020192 -0.014972 0.016571
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4312225047 eV
energy without entropy= -1428.4784346491 energy(sigma->0) = -1428.44695989
d Force = 0.2610431E-03[ 0.223E-03, 0.299E-03] d Energy = 0.2661353E-03-0.509E-05
d Force =-0.3381729E-01[-0.337E-01,-0.340E-01] d Ewald =-0.3381836E-01 0.107E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000266 1 .order -0.000261 -0.000299 -0.000223
(g-gl).g = 0.175E-02 g.g = 0.209E-02 gl.gl = 0.135E-02
g(Force) = 0.209E-02 g(Stress)= 0.000E+00 ortho =-0.530E-04
gamma = 1.29159
trial = 0.14805
opt step = 0.58354 (harmonic = 0.58354) maximal distance =0.00343551
next E = -1428.431546 (d E = -0.00059)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.6249437E-03 (-0.5405242E-01)
number of electron 692.0000019 magnetization
augmentation part 29.5143747 magnetization
free energy = -0.142843060418E+04 energy without entropy= -0.142847752781E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 2) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.9224203E-03 (-0.1160816E-02)
number of electron 692.0000019 magnetization
augmentation part 29.5146392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9578
0.9578
free energy = -0.142843152660E+04 energy without entropy= -0.142847845167E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 3) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.5799754E-04 (-0.2824525E-04)
number of electron 692.0000019 magnetization
augmentation part 29.5146436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4910
0.9930 1.9890
free energy = -0.142843146860E+04 energy without entropy= -0.142847837489E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 4) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) :-0.5054440E-05 (-0.1383851E-04)
number of electron 692.0000019 magnetization
augmentation part 29.5143849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3953
2.2790 0.9534 0.9534
free energy = -0.142843147365E+04 energy without entropy= -0.142847829142E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 5) ---------------------------------------
eigenvalue-minimisations : 772
total energy-change (2. order) :-0.3219902E-06 (-0.2589913E-05)
number of electron 692.0000019 magnetization
augmentation part 29.5143849 magnetization
free energy = -0.142843147397E+04 energy without entropy= -0.142847827326E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1053 2 -55.1935 3 -55.2105 4 -57.1268 5 -55.0498
6 -55.2609 7 -55.2764 8 -55.1606 9 -57.2002 10 -57.2234
11 -55.3207 12 -54.3995 13 -54.2837 14 -55.8341 15 -54.3363
16 -54.4512 17 -55.6430 18 -54.2205 19 -54.3168 20 -55.3570
21 -54.3758 22 -54.2068 23 -57.3733 24 -55.4859 25 -55.4819
26 -57.4235 27 -55.3863 28 -55.4941 29 -55.4590 30 -55.3071
31 -57.3529 32 -57.3997 33 -55.2705 34 -54.0738 35 -54.0279
36 -55.3912 37 -53.8435 38 -54.1050 39 -55.5308 40 -54.0995
41 -54.2684 42 -55.2158 43 -54.2273 44 -54.0825 45 -57.2677
46 -55.2933 47 -55.3721 48 -57.2572 49 -55.2367 50 -55.4473
51 -55.2145 52 -55.1631 53 -56.9065 54 -57.4647 55 -55.3318
56 -54.1545 57 -54.2475 58 -55.6534 59 -54.1350 60 -54.2322
61 -55.9344 62 -54.3361 63 -54.5142 64 -55.3586 65 -54.6242
66 -54.4679 67 -57.1757 68 -55.3474 69 -55.3501 70 -57.2396
71 -55.1946 72 -55.2964 73 -55.3404 74 -55.2714 75 -57.2835
76 -57.1299 77 -55.2701 78 -54.1374 79 -54.1903 80 -55.7176
81 -54.0991 82 -54.1526 83 -56.4222 84 -54.9970 85 -54.9813
86 -56.0075 87 -55.1481 88 -54.5918 89 -57.8323 90 -55.5614
91 -55.5692 92 -57.6840 93 -55.3768 94 -55.4038 95 -55.3851
96 -55.3648 97 -57.3073 98 -57.2524 99 -55.3966 100 -54.4941
101 -54.3779 102 -55.8087 103 -54.2576 104 -54.4714 105 -55.4072
106 -53.7342 107 -53.8034 108 -53.6020 109 -53.9286 110 -53.9982
111 -70.2304 112 -70.5729 113 -70.8586 114 -70.8166 115 -70.6485
116 -70.5342 117 -70.5527 118 -70.6523 119 -71.1526 120 -70.7580
121 -77.2351 122 -75.7987 123 -75.7733 124 -75.9047 125 -75.9616
126 -76.8231 127 -76.0465 128 -76.1447 129 -76.0980 130 -76.1042
131 -77.2596 132 -76.0459 133 -75.8930 134 -75.4896 135 -75.7308
136 -77.1770 137 -75.8073 138 -75.9772 139 -75.9711 140 -75.8399
141 -77.0763 142 -76.6572 143 -76.4087 144 -76.0203 145 -75.9447
146 -37.9138 147 -38.0738 148 -37.5835 149 -37.5956 150 -37.7207
151 -37.7325 152 -37.4468 153 -37.4626 154 -37.7225 155 -37.6193
156 -38.3605 157 -38.1647 158 -37.2371 159 -37.3743 160 -36.9319
161 -37.2452 162 -37.2880 163 -37.3786 164 -37.5340 165 -37.3983
166 -38.2462 167 -38.0751 168 -37.1890 169 -37.6776 170 -37.3719
171 -37.4003 172 -37.5760 173 -37.6812 174 -37.9904 175 -37.8248
176 -38.1373 177 -38.2212 178 -37.2392 179 -37.6431 180 -37.3364
181 -37.1600 182 -37.8408 183 -38.0645 184 -38.1493 185 -37.7106
186 -38.2885 187 -38.3278 188 -37.6623 189 -37.6959 190 -37.5461
191 -37.7670 192 -36.8237 193 -36.9965 194 -37.2870 195 -37.5317
196 -39.8136 197 -36.7672
E-fermi : -0.3368 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9493 2.00000
2 -22.6642 2.00000
3 -22.6316 2.00000
4 -22.5823 2.00000
5 -22.5783 2.00000
6 -22.5260 2.00000
7 -22.5102 2.00000
8 -22.4894 2.00000
9 -22.4248 2.00000
10 -22.3964 2.00000
11 -22.3565 2.00000
12 -22.3537 2.00000
13 -22.3084 2.00000
14 -22.2438 2.00000
15 -22.1826 2.00000
16 -22.0508 2.00000
17 -22.0354 2.00000
18 -21.9309 2.00000
19 -21.8806 2.00000
20 -21.8528 2.00000
21 -21.8367 2.00000
22 -21.8121 2.00000
23 -21.7595 2.00000
24 -21.6985 2.00000
25 -21.4670 2.00000
26 -20.2436 2.00000
27 -19.9061 2.00000
28 -19.8386 2.00000
29 -19.8341 2.00000
30 -19.7333 2.00000
31 -19.6956 2.00000
32 -19.6874 2.00000
33 -19.6588 2.00000
34 -19.6154 2.00000
35 -19.3393 2.00000
36 -18.1254 2.00000
37 -18.0517 2.00000
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39 -17.8904 2.00000
40 -17.7070 2.00000
41 -17.2438 2.00000
42 -17.0887 2.00000
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46 -16.8020 2.00000
47 -16.7267 2.00000
48 -16.6452 2.00000
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51 -15.9795 2.00000
52 -15.9078 2.00000
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55 -15.5780 2.00000
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57 -15.2355 2.00000
58 -15.2024 2.00000
59 -15.0273 2.00000
60 -14.9640 2.00000
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62 -14.7366 2.00000
63 -14.7051 2.00000
64 -14.6770 2.00000
65 -14.3798 2.00000
66 -14.2888 2.00000
67 -14.2453 2.00000
68 -14.1831 2.00000
69 -14.1507 2.00000
70 -14.1309 2.00000
71 -14.0425 2.00000
72 -13.9824 2.00000
73 -13.9404 2.00000
74 -13.9315 2.00000
75 -13.8820 2.00000
76 -13.8216 2.00000
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93 -11.9215 2.00000
94 -11.6983 2.00000
95 -11.6653 2.00000
96 -11.5739 2.00000
97 -11.4203 2.00000
98 -11.4065 2.00000
99 -11.2734 2.00000
100 -11.1611 2.00000
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102 -11.0231 2.00000
103 -10.9963 2.00000
104 -10.9532 2.00000
105 -10.9354 2.00000
106 -10.8524 2.00000
107 -10.7901 2.00000
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111 -10.5009 2.00000
112 -10.4803 2.00000
113 -10.3726 2.00000
114 -10.3302 2.00000
115 -10.2902 2.00000
116 -10.2283 2.00000
117 -10.2184 2.00000
118 -10.1585 2.00000
119 -10.1327 2.00000
120 -10.0586 2.00000
121 -10.0055 2.00000
122 -9.9582 2.00000
123 -9.8719 2.00000
124 -9.7507 2.00000
125 -9.6646 2.00000
126 -9.5276 2.00000
127 -9.4239 2.00000
128 -9.3722 2.00000
129 -9.2802 2.00000
130 -9.1704 2.00000
131 -9.1335 2.00000
132 -9.0692 2.00000
133 -9.0576 2.00000
134 -8.9979 2.00000
135 -8.9021 2.00000
136 -8.8121 2.00000
137 -8.7702 2.00000
138 -8.7528 2.00000
139 -8.7380 2.00000
140 -8.6603 2.00000
141 -8.6511 2.00000
142 -8.4210 2.00000
143 -8.3561 2.00000
144 -8.3051 2.00000
145 -8.2359 2.00000
146 -8.0972 2.00000
147 -8.0610 2.00000
148 -8.0306 2.00000
149 -7.9708 2.00000
150 -7.8622 2.00000
151 -7.8181 2.00000
152 -7.8018 2.00000
153 -7.7521 2.00000
154 -7.7376 2.00000
155 -7.6717 2.00000
156 -7.6250 2.00000
157 -7.5814 2.00000
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159 -7.4839 2.00000
160 -7.3795 2.00000
161 -7.3450 2.00000
162 -7.2996 2.00000
163 -7.2564 2.00000
164 -7.1696 2.00000
165 -7.1456 2.00000
166 -7.1099 2.00000
167 -7.0924 2.00000
168 -7.0773 2.00000
169 -7.0687 2.00000
170 -7.0573 2.00000
171 -7.0023 2.00000
172 -6.9813 2.00000
173 -6.9667 2.00000
174 -6.9561 2.00000
175 -6.9164 2.00000
176 -6.8863 2.00000
177 -6.8655 2.00000
178 -6.8462 2.00000
179 -6.8070 2.00000
180 -6.7756 2.00000
181 -6.7662 2.00000
182 -6.7485 2.00000
183 -6.6985 2.00000
184 -6.6915 2.00000
185 -6.6428 2.00000
186 -6.6353 2.00000
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188 -6.5897 2.00000
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190 -6.5230 2.00000
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198 -6.3122 2.00000
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200 -6.2453 2.00000
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206 -6.0729 2.00000
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208 -6.0574 2.00000
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210 -5.9792 2.00000
211 -5.9607 2.00000
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213 -5.9051 2.00000
214 -5.8955 2.00000
215 -5.8687 2.00000
216 -5.8610 2.00000
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218 -5.8194 2.00000
219 -5.8056 2.00000
220 -5.7785 2.00000
221 -5.7533 2.00000
222 -5.7251 2.00000
223 -5.7056 2.00000
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225 -5.6418 2.00000
226 -5.6320 2.00000
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230 -5.5012 2.00000
231 -5.4877 2.00000
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235 -5.4046 2.00000
236 -5.3530 2.00000
237 -5.3258 2.00000
238 -5.3073 2.00000
239 -5.2789 2.00000
240 -5.2563 2.00000
241 -5.2352 2.00000
242 -5.2088 2.00000
243 -5.1854 2.00000
244 -5.1544 2.00000
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246 -5.1221 2.00000
247 -5.0718 2.00000
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252 -4.9609 2.00000
253 -4.9309 2.00000
254 -4.9165 2.00000
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256 -4.8664 2.00000
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259 -4.7699 2.00000
260 -4.7365 2.00000
261 -4.7231 2.00000
262 -4.6823 2.00000
263 -4.6461 2.00000
264 -4.5986 2.00000
265 -4.5807 2.00000
266 -4.5152 2.00000
267 -4.4411 2.00000
268 -4.3479 2.00000
269 -4.2889 2.00000
270 -4.2717 2.00000
271 -4.2502 2.00000
272 -4.1007 2.00000
273 -4.0960 2.00000
274 -4.0617 2.00000
275 -4.0355 2.00000
276 -3.9471 2.00000
277 -3.9401 2.00000
278 -3.8179 2.00000
279 -3.7651 2.00000
280 -3.6601 2.00000
281 -3.5579 2.00000
282 -3.5166 2.00000
283 -3.4126 2.00000
284 -3.4032 2.00000
285 -3.3696 2.00000
286 -3.3517 2.00000
287 -3.2153 2.00000
288 -3.0948 2.00000
289 -3.0078 2.00000
290 -2.9378 2.00000
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292 -2.8602 2.00000
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294 -2.8206 2.00000
295 -2.8022 2.00000
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300 -2.6359 2.00000
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313 -2.2588 2.00000
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315 -2.1905 2.00000
316 -2.1709 2.00000
317 -2.1412 2.00000
318 -2.0239 2.00000
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321 -1.8444 2.00000
322 -1.8190 2.00000
323 -1.8011 2.00000
324 -1.7673 2.00000
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338 -1.3653 2.00000
339 -1.3508 2.00000
340 -1.2764 2.00000
341 -1.1583 2.00000
342 -0.8523 2.00163
343 -0.6814 2.03511
344 -0.5957 2.06957
345 -0.4963 1.97870
346 -0.4755 1.91500
347 0.5298 -0.00000
348 0.6386 -0.00000
349 0.8324 -0.00000
350 0.8906 -0.00000
351 1.0709 -0.00000
352 1.1891 -0.00000
353 1.6503 -0.00000
354 1.6782 -0.00000
355 1.8222 -0.00000
356 1.8441 -0.00000
357 1.8922 -0.00000
358 1.9637 -0.00000
359 1.9752 -0.00000
360 2.1609 -0.00000
361 2.2225 -0.00000
362 2.7336 -0.00000
363 2.9711 -0.00000
364 3.0691 -0.00000
365 3.0794 -0.00000
366 3.1312 -0.00000
367 3.2198 -0.00000
368 3.2436 -0.00000
369 3.2807 -0.00000
370 3.3535 -0.00000
371 3.3675 -0.00000
372 3.4112 -0.00000
373 3.4353 -0.00000
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376 3.6007 -0.00000
377 3.6421 -0.00000
378 3.6718 -0.00000
379 3.7437 -0.00000
380 3.8360 -0.00000
381 3.8720 -0.00000
382 4.0504 -0.00000
383 4.1220 -0.00000
384 4.2295 -0.00000
385 4.4521 -0.00000
386 4.6145 -0.00000
387 4.6473 -0.00000
388 4.6722 -0.00000
389 4.7036 -0.00000
390 4.7251 -0.00000
391 4.7804 -0.00000
392 4.8080 -0.00000
393 4.8514 -0.00000
394 4.8790 -0.00000
395 4.9217 -0.00000
396 4.9943 0.00000
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398 5.0379 0.00000
399 5.0580 0.00000
400 5.0823 0.00000
401 5.1067 0.00000
402 5.1528 0.00000
403 5.1614 0.00000
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405 5.2759 0.00000
406 5.3085 0.00000
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416 6.0145 0.00000
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420 6.2447 0.00000
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427 6.5833 0.00000
428 6.6356 0.00000
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435 6.8652 0.00000
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438 6.9831 0.00000
439 7.0056 0.00000
440 7.0523 0.00000
441 7.0747 0.00000
442 7.0973 0.00000
443 7.1430 0.00000
444 7.2044 0.00000
445 7.2062 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.004 8.418 -0.008 0.005
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.004 0.002 -4.287 0.005 -0.004 8.393
0.004 0.006 8.418 -0.008 0.005 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.005 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.121 -4.355 -0.450 -0.030 -0.318 -0.105 -0.003 -0.071
-4.355 2.231 0.284 0.051 0.243 0.067 0.003 0.046
-0.450 0.284 1.880 -0.203 0.251 0.203 -0.040 0.036
-0.030 0.051 -0.203 1.400 0.205 -0.040 0.119 0.027
-0.318 0.243 0.251 0.205 1.532 0.035 0.027 0.131
-0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.040 0.119 0.027 -0.007 0.011 0.003
-0.071 0.046 0.036 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3871.91379 -97.36847 -2910.49024 -171.35860 2250.12283 1123.35990
Hartree 5942.01894 9535.86521 6544.11063 -315.24369 1149.55881 209.39539
E(xc) -2772.84366 -2775.02805 -2772.22314 1.11139 5.76749 4.89587
Local -10708.93346-18174.89814-12325.74781 516.35644 -3328.49496 -1252.34471
n-local -1260.10534 -1258.79805 -1258.70718 -8.32928 -0.01991 -5.10552
augment 137.02629 139.31441 140.78293 -0.43359 2.29433 0.18988
Kinetic 11611.25316 11712.06586 11660.15128 -20.73045 -80.57312 -76.13445
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6803155 -14.0296819 -17.3059926 1.3722342 -1.3445319 4.2563695
in kB -12.3054479 -9.2418952 -11.4001281 0.9039439 -0.8856953 2.8038355
external PRESSURE = -10.9824904 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.473E+02 -.143E+02 -.762E+02 0.509E+02 0.154E+02 0.785E+02 -.354E+01 -.111E+01 -.227E+01 0.906E-03 0.465E-03 0.163E-02
-.541E+02 0.691E+02 -.965E+02 0.546E+02 -.698E+02 0.971E+02 -.506E+00 0.659E+00 -.582E+00 -.161E-03 0.389E-04 0.213E-02
-.516E+02 -.249E+02 -.186E+02 0.522E+02 0.259E+02 0.184E+02 -.622E+00 -.105E+01 0.214E+00 0.613E-03 0.770E-03 0.886E-03
-.284E+02 -.303E+01 -.332E+01 0.320E+02 0.384E+01 0.598E+01 -.357E+01 -.831E+00 -.264E+01 0.928E-03 0.109E-02 0.325E-04
-.551E+02 -.746E+02 -.446E+01 0.553E+02 0.780E+02 0.277E+01 -.183E+00 -.339E+01 0.170E+01 0.154E-03 0.286E-03 0.225E-04
-.600E+02 -.729E+01 0.257E+01 0.595E+02 0.776E+01 -.372E+01 0.529E+00 -.481E+00 0.115E+01 -.271E-03 0.210E-03 0.148E-02
-.389E+02 0.108E+03 -.432E+02 0.385E+02 -.109E+03 0.429E+02 0.464E+00 0.108E+01 0.284E+00 -.151E-02 0.298E-03 0.269E-02
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0.794E+02 -.577E+02 -.576E+02 -.752E+02 0.631E+02 0.585E+02 -.423E+01 -.546E+01 -.815E+00 0.939E-03 -.254E-03 -.360E-03
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0.209E+01 -.256E+02 -.161E+02 -.812E+01 0.290E+02 0.185E+02 0.602E+01 -.344E+01 -.239E+01 0.292E-03 0.599E-03 -.200E-03
0.356E+02 -.364E+02 0.104E+03 -.360E+02 0.370E+02 -.106E+03 0.457E+00 -.512E+00 0.264E+01 -.288E-03 0.631E-04 -.635E-05
0.956E+02 -.627E+02 0.127E+03 -.965E+02 0.636E+02 -.128E+03 0.880E+00 -.930E+00 0.111E+01 -.104E-02 0.538E-03 -.220E-03
0.298E+02 0.399E+02 0.465E+02 -.261E+02 -.438E+02 -.495E+02 -.366E+01 0.391E+01 0.302E+01 -.147E-02 0.179E-02 -.942E-04
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0.384E+02 -.117E+02 0.201E+02 -.409E+02 0.134E+02 -.170E+02 0.243E+01 -.174E+01 -.308E+01 -.208E-02 0.937E-03 -.187E-02
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0.773E+02 0.654E+02 0.558E+02 -.791E+02 -.670E+02 -.573E+02 0.177E+01 0.162E+01 0.151E+01 0.144E-02 0.854E-03 -.654E-03
0.719E+02 0.625E+02 0.171E+02 -.740E+02 -.633E+02 -.175E+02 0.209E+01 0.818E+00 0.350E+00 0.222E-02 -.655E-03 -.534E-03
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0.243E+02 -.378E+02 -.135E+03 -.260E+02 0.387E+02 0.138E+03 0.159E+01 -.876E+00 -.269E+01 -.370E-03 -.473E-04 0.138E-03
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0.387E+02 -.339E+02 0.620E+02 -.419E+02 0.388E+02 -.643E+02 0.315E+01 -.492E+01 0.235E+01 -.548E-03 -.101E-02 0.954E-03
0.644E+02 0.828E+02 0.156E+03 -.650E+02 -.844E+02 -.157E+03 0.618E+00 0.162E+01 0.112E+01 -.139E-02 -.157E-02 0.386E-03
0.826E+02 0.489E+02 0.160E+03 -.836E+02 -.498E+02 -.162E+03 0.990E+00 0.844E+00 0.174E+01 -.767E-03 -.230E-02 0.140E-03
0.183E+02 0.173E+02 0.293E+02 -.140E+02 -.229E+02 -.279E+02 -.427E+01 0.552E+01 -.137E+01 0.126E-03 -.515E-03 0.112E-02
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0.624E+02 -.186E+01 0.331E+02 -.665E+02 0.372E+01 -.396E+02 0.408E+01 -.186E+01 0.648E+01 -.246E-03 0.535E-03 0.432E-03
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-----------------------------------------------------------------------------------------------
0.966E+01 0.621E+01 0.600E+02 -.115E-12 -.561E-12 -.533E-13 -.966E+01 -.622E+01 -.600E+02 -.142E-01 -.942E-02 -.226E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57530 5.94127 11.88796 0.012102 0.012790 -0.004602
0.27689 6.63272 12.48282 0.005023 0.008485 0.003149
0.37641 7.90276 11.89608 -0.021830 -0.022145 -0.008876
12.76929 8.02109 10.86238 0.013032 -0.014376 0.018715
1.30875 8.83997 12.32457 0.016037 -0.001532 0.010810
2.12074 8.42352 13.37283 -0.008050 -0.013443 0.002728
2.03462 7.14411 0.47086 0.013786 0.017711 0.010515
1.11597 6.19814 0.03298 -0.007338 -0.005034 -0.006357
2.88545 7.11358 1.68808 -0.000581 0.006988 0.004647
3.02397 9.25077 0.73723 0.003915 -0.004444 0.015173
3.65150 9.01124 3.11051 -0.003202 0.001696 -0.008267
4.59098 10.02960 3.25495 0.009336 0.012328 -0.003306
4.67499 10.74298 4.45191 0.001977 0.002871 0.001836
3.81400 10.41568 5.49745 0.006553 0.007000 0.005796
2.87672 9.38440 5.35907 0.000838 0.012579 0.021851
2.79504 8.68358 4.17055 -0.015575 -0.010739 0.004483
4.46451 12.20810 7.02452 0.010875 0.017535 0.007650
5.85307 12.30545 7.05219 0.001200 -0.009015 0.003623
6.43984 0.02526 7.63222 0.017246 0.016341 0.005135
5.63462 1.03303 8.16440 0.003565 -0.003811 -0.001864
4.24193 0.94146 8.09600 -0.013933 0.005272 0.002412
3.66235 13.22817 7.52269 0.009642 -0.009155 0.001561
7.17284 2.04935 9.87756 0.012467 -0.007870 0.022323
7.29564 3.42095 10.44244 0.018403 0.031267 0.035768
6.35110 4.24002 9.81585 0.001302 -0.023169 -0.008548
5.67511 3.44454 8.76867 0.014747 0.016974 0.019738
6.14888 5.57228 10.16191 0.006490 0.021330 0.009087
7.01229 6.05335 11.13835 -0.018636 -0.039005 -0.031056
7.98022 5.24259 11.73785 -0.003266 0.039967 0.004489
8.14481 3.89623 11.43673 -0.007213 -0.039599 -0.023383
8.83523 6.09659 12.58892 0.002564 0.015872 0.013704
7.20900 7.44721 11.61649 0.012816 0.016257 0.006925
9.27845 8.54865 12.55494 -0.003982 -0.013559 0.003186
10.27455 8.49044 0.06448 -0.005743 0.012162 -0.007628
11.27583 9.45114 0.08719 0.010469 -0.001108 -0.007191
11.26488 10.49368 12.63557 -0.005800 0.013913 -0.008980
10.23849 10.59551 11.69724 0.007929 0.003208 -0.009132
9.24682 9.62149 11.64998 -0.007686 -0.003040 -0.005054
12.62436 11.92526 0.41744 0.011041 -0.003942 -0.002878
0.49194 12.05119 0.79797 0.009088 0.003647 0.005888
0.80643 12.44234 2.10569 0.000111 -0.006563 0.000188
13.24337 12.73965 2.99508 0.003412 -0.000336 -0.021575
11.91074 12.72099 2.55996 0.007563 -0.004717 0.003664
11.59639 12.29934 1.28482 0.005056 0.008349 0.007637
12.57085 12.26075 5.28270 -0.004704 -0.013032 0.003976
12.62206 12.97371 6.56352 0.004911 0.011301 0.015002
0.21709 0.47731 6.50714 -0.005699 0.000117 -0.003837
0.71094 0.52614 5.08651 0.001019 0.004315 0.002422
0.63854 1.15916 7.64535 0.005917 0.000198 0.005105
13.33134 0.96270 8.78973 0.006862 -0.009732 -0.004629
12.15823 0.21376 8.75578 0.004474 0.003710 0.004123
11.79007 12.84078 7.66355 -0.014029 -0.012501 -0.010250
11.45659 0.32427 10.04593 0.005486 0.002831 -0.012558
0.05764 1.48639 10.20603 -0.023793 0.013616 -0.017644
11.92891 1.46450 12.21620 -0.011813 0.004379 0.013616
10.57983 1.46973 12.61699 0.000053 0.000179 -0.002603
10.21557 1.90964 0.41750 0.003800 -0.003583 -0.004435
11.18624 2.37852 1.30381 0.004853 0.000043 -0.010386
12.53093 2.34812 0.92885 0.006308 -0.001791 -0.002975
12.90371 1.88191 13.14223 -0.005564 -0.003157 -0.011933
9.78737 3.36793 3.05796 -0.008731 0.000194 0.002739
8.83580 3.99891 2.24966 -0.002205 0.004216 -0.007625
7.76203 4.67548 2.83341 -0.003362 -0.001214 0.006393
7.62831 4.72486 4.21885 0.021182 -0.008978 -0.003247
8.57725 4.07980 5.02519 0.002810 -0.000834 -0.006269
9.64587 3.40045 4.45323 -0.006785 0.008289 0.005804
5.38795 5.34238 5.37605 -0.009016 -0.017621 0.000534
5.11229 6.47877 6.32741 -0.020446 0.014095 0.023806
6.22111 7.33344 6.32271 -0.000251 -0.005718 -0.009848
7.16352 6.85188 5.29094 -0.003883 0.015443 0.012422
6.37144 8.40451 7.19950 -0.013391 0.017553 0.020475
5.30553 8.60276 8.06579 0.022858 -0.013243 -0.026330
4.15180 7.81692 8.02238 -0.004565 0.016097 0.007254
4.02202 6.72360 7.16337 0.011082 -0.011483 -0.017708
3.15452 8.42939 8.94536 -0.003444 -0.008997 -0.004317
5.11079 9.69478 9.04833 -0.011900 -0.011640 -0.010868
3.05210 10.71307 10.02840 -0.004299 -0.007019 -0.005733
1.69153 10.87369 9.74583 -0.002301 0.004978 -0.000697
1.02600 12.04386 10.09846 -0.023414 0.009518 -0.006104
1.73146 13.11742 10.64881 0.010992 -0.009184 -0.003821
3.05679 12.91333 11.04581 -0.000512 0.008002 0.001396
3.71016 11.71417 10.76282 0.014781 0.009464 0.010655
1.50796 3.63241 10.03499 -0.005294 0.011061 -0.013019
0.10795 3.06096 10.20811 -0.009003 -0.010436 0.001613
12.57507 3.57998 9.22505 0.009329 0.001317 0.006374
12.96627 4.27356 8.13078 -0.007255 -0.001830 0.002150
0.90252 4.48713 7.83534 0.008066 -0.002644 0.009602
1.86601 4.15151 8.72358 0.006590 -0.005104 -0.003671
11.07134 5.82619 7.92144 -0.010262 -0.014134 0.022103
10.85950 6.94950 7.00595 -0.001692 0.004166 0.000796
11.49994 6.66363 5.79153 -0.003129 0.016286 -0.020120
12.28777 5.41939 5.97616 -0.001291 0.006016 0.002469
11.37326 7.49090 4.67790 -0.002241 -0.009783 0.005619
10.62004 8.63966 4.89855 0.000196 -0.002735 -0.001818
10.10082 8.97111 6.15228 0.008651 -0.021193 0.008428
10.17841 8.13193 7.25152 -0.014769 0.023695 -0.007731
9.32847 10.22167 6.03265 -0.018154 0.021175 0.029965
10.09145 9.62965 3.92421 0.004984 -0.000972 0.009244
8.60863 11.65685 4.15300 -0.001033 -0.002359 0.002145
7.81108 11.54112 3.01054 0.014163 -0.003466 0.015451
7.01710 12.61083 2.59869 -0.011288 0.009825 -0.008322
7.02299 0.39653 3.34205 0.011810 -0.003516 0.004739
7.86031 0.52305 4.45526 0.007801 -0.000171 0.013459
8.65495 12.86725 4.85581 -0.002394 0.017706 0.006861
5.57680 1.74754 1.94099 -0.005212 -0.000021 0.013399
4.38959 2.47678 2.04754 0.000744 0.006691 -0.019808
3.73930 2.87427 0.88207 -0.004982 -0.000333 0.004544
4.25397 2.53744 13.09697 -0.009714 0.003267 0.017494
5.43882 1.80641 13.01581 -0.002516 0.002083 0.005097
6.12103 1.41888 0.69758 -0.013105 0.008565 -0.001934
12.04398 6.83376 10.96667 0.000154 -0.004752 0.003140
3.39531 8.42968 1.83823 -0.005185 -0.014311 -0.010577
6.19944 2.14236 8.84922 -0.011687 -0.021097 -0.009454
8.40762 7.43538 12.37402 0.005420 0.004639 -0.000058
13.41757 12.94901 4.39429 -0.000837 -0.002415 -0.000601
12.28646 1.05146 10.89888 0.012897 0.007770 0.009188
6.69758 5.60112 4.86718 -0.016631 -0.017147 -0.008550
3.75642 9.59245 9.49079 0.005319 -0.000377 -0.003668
12.03999 4.99251 7.32528 0.004221 -0.013247 0.008210
9.30441 10.53961 4.67159 -0.000237 -0.006078 0.000484
3.77619 11.04045 6.71946 -0.006171 -0.016881 -0.022959
12.14216 4.82325 12.13591 -0.003025 -0.006782 0.001088
12.53727 8.92152 10.06822 -0.004022 0.002252 -0.006718
3.07865 6.18711 2.46039 -0.007161 0.004206 0.000303
3.34503 10.41924 0.58921 -0.003236 -0.005194 -0.004735
12.30095 11.43142 12.63023 -0.006903 -0.012409 0.009204
7.73200 1.02835 10.23907 -0.011764 0.014617 -0.005608
4.83183 3.82300 7.96695 -0.002771 -0.004850 -0.005980
9.75035 5.73654 13.31196 -0.006335 -0.000366 -0.006111
6.50277 8.42043 11.39829 0.016062 -0.014723 -0.002517
10.93799 2.75501 2.61563 -0.007098 0.004326 0.002671
11.95301 11.23329 5.03696 0.002394 0.006974 -0.001988
1.55271 1.25320 4.59142 -0.002185 -0.007335 0.002507
10.33830 13.27902 10.28494 -0.008661 -0.002592 0.003100
2.27915 3.72090 10.99682 0.007621 -0.003353 -0.004658
1.23722 1.00547 10.85042 0.009278 -0.025807 0.000582
4.69074 4.39160 5.08808 0.016462 0.018524 0.003236
8.15875 7.41364 4.85445 0.007259 0.004454 -0.005019
2.01846 8.02355 9.16236 0.005463 0.005446 -0.000344
5.91988 10.53922 9.38457 -0.005117 0.000274 -0.003028
6.20198 1.47164 3.14412 -0.002050 -0.003722 -0.015225
10.52217 5.62050 9.00281 0.011145 0.007188 -0.016456
13.03324 4.85487 5.19503 0.001095 -0.004897 -0.000261
8.77580 10.83886 6.94090 0.016687 -0.020205 -0.028129
10.23672 9.65537 2.71710 -0.004623 0.001524 -0.004217
1.35862 9.84458 11.91170 -0.003116 0.006625 -0.006084
1.01227 5.21615 0.49440 -0.003585 -0.008504 0.010417
5.23241 10.29449 2.41732 0.005687 -0.000930 -0.001014
5.38954 11.55787 4.54942 0.005639 0.005075 -0.000525
2.19413 9.17418 6.18244 -0.013813 -0.005097 0.007472
2.04715 7.90009 4.05218 -0.003588 -0.002696 -0.000423
6.49303 11.49970 6.70031 0.001605 0.000939 -0.002244
7.52397 0.07722 7.72005 -0.001001 0.000857 -0.002009
3.62185 1.72206 8.53080 0.003396 0.002716 0.004399
2.58551 13.08530 7.52012 -0.013710 0.002158 0.005200
5.39885 6.19506 9.67643 0.007474 -0.008502 0.003546
8.91359 3.28422 11.90939 -0.008413 0.008635 -0.002370
10.28087 7.69217 0.79792 0.000513 -0.004828 0.006370
12.04446 9.40742 0.85618 0.015620 0.000864 0.020940
10.20785 11.43494 11.00603 0.001041 0.005046 -0.005799
8.45113 9.70794 10.91074 0.006788 0.002305 -0.002619
1.29106 11.79277 0.10296 -0.003823 0.001159 0.008839
1.84774 12.47130 2.42876 -0.007759 0.001004 0.000290
11.11111 13.01198 3.24077 0.003818 0.000854 -0.006043
10.55831 12.23406 0.96355 -0.006474 -0.001898 -0.004022
1.51199 1.80845 7.62082 -0.000694 -0.001595 -0.002410
10.91912 12.18234 7.68939 0.015457 0.014197 0.000029
9.81324 1.09488 11.94136 0.000040 0.002154 -0.001234
9.16882 1.86227 0.71517 -0.008259 -0.000969 0.002025
13.28942 2.66470 1.64656 0.001960 0.000812 -0.000112
0.49097 1.84376 12.88792 0.003454 0.002431 0.000196
8.96962 4.03164 1.17221 -0.001796 -0.002333 -0.005135
7.04209 5.20059 2.20424 -0.003833 0.001373 -0.006919
8.48394 4.13457 6.11235 -0.001782 0.001933 -0.002620
10.39855 2.90719 5.07030 -0.003784 0.000442 -0.000610
7.24562 9.05548 7.21211 -0.005453 -0.004835 -0.005179
3.12666 6.10619 7.14158 0.002442 0.006514 0.003707
1.11681 10.07691 9.28061 -0.000156 0.001760 0.001117
13.42886 12.07407 9.93033 -0.003190 -0.000555 -0.002206
3.58476 0.30868 11.56694 0.007601 0.001769 0.006237
4.74683 11.58789 11.06389 -0.011068 -0.002650 -0.004999
13.25745 3.36024 11.22098 0.001651 0.005637 -0.004222
11.52014 3.41849 9.44147 0.001850 0.003133 0.000876
1.16805 4.94869 6.88428 0.001960 0.001677 -0.013574
2.91869 4.35865 8.53252 -0.012167 -0.003701 -0.005677
11.80115 7.24007 3.70637 -0.002595 0.007372 0.010181
9.72980 8.37560 8.21504 0.003627 -0.002144 -0.002133
7.78771 10.60094 2.46082 -0.000924 -0.008492 -0.007757
6.36129 12.49405 1.73779 -0.006921 -0.001529 -0.008622
7.84378 1.46011 5.00778 0.005686 -0.005548 0.001588
9.28456 12.96311 5.73815 0.003131 -0.005224 -0.001732
4.01093 2.73650 3.03697 -0.002105 0.002947 0.002691
2.82093 3.45894 0.95997 0.011654 -0.005188 -0.001004
5.84986 1.51762 12.04865 -0.001930 -0.004727 -0.004546
7.05818 0.87015 0.61965 0.007622 -0.006818 -0.002548
11.26496 6.58093 10.35086 -0.011497 -0.005014 -0.009314
3.72717 2.85031 12.19770 -0.000093 -0.002183 0.001714
-----------------------------------------------------------------------------------
total drift: -0.017305 -0.018294 0.021434
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4314739742 eV
energy without entropy= -1428.4782732627 energy(sigma->0) = -1428.44707374
d Force = 0.2343042E-03[-0.188E-03, 0.656E-03] d Energy = 0.2514696E-03-0.172E-04
d Force =-0.9785625E-01[-0.966E-01,-0.991E-01] d Ewald =-0.9785583E-01-0.423E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.2482673E-04 (-0.2675072E-02)
number of electron 692.0000019 magnetization
augmentation part 29.5146650 magnetization
free energy = -0.142843144883E+04 energy without entropy= -0.142847826704E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 2) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.4343907E-04 (-0.5734628E-04)
number of electron 692.0000019 magnetization
augmentation part 29.5146307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9249
0.9249
free energy = -0.142843149226E+04 energy without entropy= -0.142847829128E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 3) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) : 0.3885158E-05 (-0.1336942E-05)
number of electron 692.0000019 magnetization
augmentation part 29.5146307 magnetization
free energy = -0.142843148838E+04 energy without entropy= -0.142847826784E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1054 2 -55.1935 3 -55.2106 4 -57.1271 5 -55.0501
6 -55.2609 7 -55.2765 8 -55.1609 9 -57.2003 10 -57.2235
11 -55.3212 12 -54.3999 13 -54.2839 14 -55.8347 15 -54.3369
16 -54.4517 17 -55.6433 18 -54.2211 19 -54.3171 20 -55.3574
21 -54.3760 22 -54.2075 23 -57.3733 24 -55.4856 25 -55.4819
26 -57.4229 27 -55.3861 28 -55.4937 29 -55.4589 30 -55.3068
31 -57.3529 32 -57.4001 33 -55.2704 34 -54.0738 35 -54.0280
36 -55.3913 37 -53.8436 38 -54.1051 39 -55.5306 40 -54.0993
41 -54.2681 42 -55.2154 43 -54.2269 44 -54.0822 45 -57.2675
46 -55.2933 47 -55.3721 48 -57.2571 49 -55.2370 50 -55.4474
51 -55.2146 52 -55.1630 53 -56.9065 54 -57.4647 55 -55.3318
56 -54.1546 57 -54.2475 58 -55.6536 59 -54.1350 60 -54.2321
61 -55.9345 62 -54.3359 63 -54.5140 64 -55.3583 65 -54.6240
66 -54.4677 67 -57.1756 68 -55.3474 69 -55.3503 70 -57.2396
71 -55.1948 72 -55.2965 73 -55.3406 74 -55.2715 75 -57.2838
76 -57.1302 77 -55.2705 78 -54.1378 79 -54.1905 80 -55.7180
81 -54.0994 82 -54.1529 83 -56.4219 84 -54.9966 85 -54.9811
86 -56.0073 87 -55.1482 88 -54.5916 89 -57.8322 90 -55.5611
91 -55.5689 92 -57.6840 93 -55.3765 94 -55.4035 95 -55.3847
96 -55.3644 97 -57.3073 98 -57.2522 99 -55.3966 100 -54.4940
101 -54.3780 102 -55.8087 103 -54.2576 104 -54.4716 105 -55.4068
106 -53.7340 107 -53.8030 108 -53.6015 109 -53.9283 110 -53.9978
111 -70.2310 112 -70.5728 113 -70.8577 114 -70.8170 115 -70.6483
116 -70.5341 117 -70.5521 118 -70.6529 119 -71.1527 120 -70.7577
121 -77.2350 122 -75.7983 123 -75.7736 124 -75.9044 125 -75.9621
126 -76.8231 127 -76.0469 128 -76.1444 129 -76.0976 130 -76.1049
131 -77.2602 132 -76.0459 133 -75.8929 134 -75.4897 135 -75.7303
136 -77.1767 137 -75.8071 138 -75.9776 139 -75.9713 140 -75.8402
141 -77.0760 142 -76.6572 143 -76.4087 144 -76.0208 145 -75.9447
146 -37.9139 147 -38.0729 148 -37.5846 149 -37.5967 150 -37.7219
151 -37.7337 152 -37.4476 153 -37.4638 154 -37.7233 155 -37.6197
156 -38.3611 157 -38.1648 158 -37.2363 159 -37.3736 160 -36.9312
161 -37.2453 162 -37.2872 163 -37.3779 164 -37.5339 165 -37.3976
166 -38.2458 167 -38.0763 168 -37.1887 169 -37.6769 170 -37.3713
171 -37.3999 172 -37.5753 173 -37.6804 174 -37.9903 175 -37.8249
176 -38.1382 177 -38.2209 178 -37.2391 179 -37.6440 180 -37.3371
181 -37.1613 182 -37.8416 183 -38.0643 184 -38.1485 185 -37.7113
186 -38.2887 187 -38.3277 188 -37.6622 189 -37.6960 190 -37.5458
191 -37.7673 192 -36.8223 193 -36.9961 194 -37.2870 195 -37.5307
196 -39.8143 197 -36.7672
E-fermi : -0.3366 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9498 2.00000
2 -22.6640 2.00000
3 -22.6312 2.00000
4 -22.5831 2.00000
5 -22.5779 2.00000
6 -22.5265 2.00000
7 -22.5101 2.00000
8 -22.4897 2.00000
9 -22.4251 2.00000
10 -22.3965 2.00000
11 -22.3566 2.00000
12 -22.3538 2.00000
13 -22.3087 2.00000
14 -22.2443 2.00000
15 -22.1825 2.00000
16 -22.0510 2.00000
17 -22.0359 2.00000
18 -21.9316 2.00000
19 -21.8807 2.00000
20 -21.8529 2.00000
21 -21.8369 2.00000
22 -21.8128 2.00000
23 -21.7590 2.00000
24 -21.6980 2.00000
25 -21.4663 2.00000
26 -20.2438 2.00000
27 -19.9053 2.00000
28 -19.8391 2.00000
29 -19.8341 2.00000
30 -19.7332 2.00000
31 -19.6955 2.00000
32 -19.6874 2.00000
33 -19.6587 2.00000
34 -19.6158 2.00000
35 -19.3398 2.00000
36 -18.1252 2.00000
37 -18.0518 2.00000
38 -17.9303 2.00000
39 -17.8907 2.00000
40 -17.7071 2.00000
41 -17.2435 2.00000
42 -17.0887 2.00000
43 -17.0729 2.00000
44 -16.9297 2.00000
45 -16.8591 2.00000
46 -16.8019 2.00000
47 -16.7265 2.00000
48 -16.6452 2.00000
49 -16.5479 2.00000
50 -16.3514 2.00000
51 -15.9793 2.00000
52 -15.9079 2.00000
53 -15.8171 2.00000
54 -15.7080 2.00000
55 -15.5782 2.00000
56 -15.3195 2.00000
57 -15.2355 2.00000
58 -15.2024 2.00000
59 -15.0277 2.00000
60 -14.9637 2.00000
61 -14.9482 2.00000
62 -14.7367 2.00000
63 -14.7050 2.00000
64 -14.6771 2.00000
65 -14.3798 2.00000
66 -14.2887 2.00000
67 -14.2452 2.00000
68 -14.1835 2.00000
69 -14.1507 2.00000
70 -14.1310 2.00000
71 -14.0428 2.00000
72 -13.9822 2.00000
73 -13.9402 2.00000
74 -13.9316 2.00000
75 -13.8820 2.00000
76 -13.8215 2.00000
77 -13.6646 2.00000
78 -13.5905 2.00000
79 -13.4453 2.00000
80 -13.3343 2.00000
81 -12.9977 2.00000
82 -12.8748 2.00000
83 -12.8482 2.00000
84 -12.7404 2.00000
85 -12.6149 2.00000
86 -12.5231 2.00000
87 -12.5108 2.00000
88 -12.4573 2.00000
89 -12.4019 2.00000
90 -12.2405 2.00000
91 -12.1311 2.00000
92 -11.9618 2.00000
93 -11.9210 2.00000
94 -11.6984 2.00000
95 -11.6655 2.00000
96 -11.5739 2.00000
97 -11.4202 2.00000
98 -11.4065 2.00000
99 -11.2733 2.00000
100 -11.1611 2.00000
101 -11.1268 2.00000
102 -11.0232 2.00000
103 -10.9963 2.00000
104 -10.9534 2.00000
105 -10.9355 2.00000
106 -10.8523 2.00000
107 -10.7901 2.00000
108 -10.6436 2.00000
109 -10.6097 2.00000
110 -10.5248 2.00000
111 -10.5009 2.00000
112 -10.4803 2.00000
113 -10.3728 2.00000
114 -10.3302 2.00000
115 -10.2902 2.00000
116 -10.2284 2.00000
117 -10.2183 2.00000
118 -10.1584 2.00000
119 -10.1325 2.00000
120 -10.0589 2.00000
121 -10.0054 2.00000
122 -9.9583 2.00000
123 -9.8719 2.00000
124 -9.7507 2.00000
125 -9.6646 2.00000
126 -9.5278 2.00000
127 -9.4240 2.00000
128 -9.3722 2.00000
129 -9.2802 2.00000
130 -9.1703 2.00000
131 -9.1335 2.00000
132 -9.0691 2.00000
133 -9.0580 2.00000
134 -8.9978 2.00000
135 -8.9019 2.00000
136 -8.8121 2.00000
137 -8.7702 2.00000
138 -8.7529 2.00000
139 -8.7380 2.00000
140 -8.6602 2.00000
141 -8.6511 2.00000
142 -8.4211 2.00000
143 -8.3563 2.00000
144 -8.3052 2.00000
145 -8.2359 2.00000
146 -8.0972 2.00000
147 -8.0610 2.00000
148 -8.0305 2.00000
149 -7.9708 2.00000
150 -7.8623 2.00000
151 -7.8181 2.00000
152 -7.8016 2.00000
153 -7.7522 2.00000
154 -7.7376 2.00000
155 -7.6717 2.00000
156 -7.6250 2.00000
157 -7.5814 2.00000
158 -7.5245 2.00000
159 -7.4838 2.00000
160 -7.3795 2.00000
161 -7.3450 2.00000
162 -7.2997 2.00000
163 -7.2562 2.00000
164 -7.1695 2.00000
165 -7.1456 2.00000
166 -7.1100 2.00000
167 -7.0926 2.00000
168 -7.0772 2.00000
169 -7.0688 2.00000
170 -7.0574 2.00000
171 -7.0021 2.00000
172 -6.9813 2.00000
173 -6.9670 2.00000
174 -6.9562 2.00000
175 -6.9166 2.00000
176 -6.8863 2.00000
177 -6.8655 2.00000
178 -6.8461 2.00000
179 -6.8071 2.00000
180 -6.7756 2.00000
181 -6.7663 2.00000
182 -6.7486 2.00000
183 -6.6986 2.00000
184 -6.6916 2.00000
185 -6.6429 2.00000
186 -6.6353 2.00000
187 -6.6126 2.00000
188 -6.5897 2.00000
189 -6.5380 2.00000
190 -6.5231 2.00000
191 -6.4721 2.00000
192 -6.4334 2.00000
193 -6.4125 2.00000
194 -6.3889 2.00000
195 -6.3494 2.00000
196 -6.3348 2.00000
197 -6.3283 2.00000
198 -6.3124 2.00000
199 -6.2898 2.00000
200 -6.2453 2.00000
201 -6.2262 2.00000
202 -6.1822 2.00000
203 -6.1452 2.00000
204 -6.1316 2.00000
205 -6.1005 2.00000
206 -6.0729 2.00000
207 -6.0620 2.00000
208 -6.0575 2.00000
209 -6.0054 2.00000
210 -5.9791 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3871.63481 -97.22590 -2910.93338 -171.95600 2250.17324 1123.22231
Hartree 5942.08219 9536.07246 6543.83850 -315.53540 1149.64785 209.36435
E(xc) -2772.84299 -2775.02836 -2772.22510 1.11002 5.76738 4.89530
Local -10709.23305-18175.27987-12325.02936 517.19873 -3328.65270 -1252.20069
n-local -1260.10310 -1258.80509 -1258.70336 -8.32472 -0.02548 -5.10368
augment 137.02719 139.31637 140.78389 -0.43294 2.29452 0.19093
Kinetic 11611.20843 11712.10889 11660.16319 -20.70719 -80.55323 -76.11939
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6786003 -14.0239755 -17.2880855 1.3524823 -1.3484159 4.2491294
in kB -12.3043179 -9.2381362 -11.3883320 0.8909325 -0.8882538 2.7990662
external PRESSURE = -10.9769287 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.403385510 13.470739210 0.074234976 0.074608016 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.524E+01 -.263E+02 -.577E+02 -.689E+01 0.280E+02 0.629E+02 0.166E+01 -.165E+01 -.520E+01 0.195E-03 0.228E-03 0.200E-03
0.732E+02 0.112E+02 -.850E+00 -.790E+02 -.120E+02 0.205E+01 0.573E+01 0.773E+00 -.120E+01 -.408E-04 0.977E-04 -.340E-04
-.333E+02 -.264E+02 0.658E+02 0.348E+02 0.288E+02 -.711E+02 -.149E+01 -.240E+01 0.521E+01 0.891E-04 -.398E-03 -.290E-03
-.410E+02 -.176E+02 0.151E+02 0.468E+02 0.187E+02 -.162E+02 -.576E+01 -.107E+01 0.104E+01 -.179E-03 -.482E-03 -.729E-03
-.403E+02 0.213E+02 0.632E+02 0.425E+02 -.226E+02 -.684E+02 -.229E+01 0.136E+01 0.526E+01 0.175E-04 -.601E-04 -.178E-03
0.242E+02 -.178E+02 -.569E+02 -.266E+02 0.192E+02 0.621E+02 0.239E+01 -.137E+01 -.522E+01 -.125E-03 -.490E-04 0.607E-04
0.226E+02 0.496E+02 0.549E+02 -.226E+02 -.547E+02 -.579E+02 0.638E-01 0.505E+01 0.299E+01 -.308E-03 -.135E-03 0.186E-03
0.378E+02 0.220E+02 0.611E+02 -.414E+02 -.226E+02 -.657E+02 0.353E+01 0.640E+00 0.463E+01 -.196E-03 0.408E-04 0.174E-03
0.232E-01 -.452E+02 -.376E+02 -.139E+00 0.502E+02 0.405E+02 0.122E+00 -.507E+01 -.294E+01 -.290E-03 -.272E-04 -.725E-04
-.280E+02 -.336E+02 -.467E+02 0.313E+02 0.341E+02 0.515E+02 -.333E+01 -.503E+00 -.477E+01 -.246E-03 0.417E-06 0.133E-03
0.378E+02 -.156E+02 -.440E+02 -.398E+02 0.170E+02 0.493E+02 0.204E+01 -.143E+01 -.535E+01 0.251E-03 0.208E-03 0.956E-04
0.437E+02 -.288E+02 -.175E+02 -.485E+02 0.319E+02 0.179E+02 0.482E+01 -.310E+01 -.437E+00 0.352E-04 0.242E-03 0.298E-03
-.141E+02 0.265E+02 0.246E+02 0.162E+02 -.281E+02 -.297E+02 -.218E+01 0.157E+01 0.508E+01 -.389E-03 -.519E-03 -.231E-03
-.401E+02 0.363E+02 0.207E+02 0.450E+02 -.392E+02 -.212E+02 -.495E+01 0.292E+01 0.475E+00 -.278E-03 -.154E-03 0.213E-04
0.564E+02 0.258E+01 0.324E+02 -.620E+02 -.443E+01 -.368E+02 0.556E+01 0.185E+01 0.437E+01 0.734E-04 -.218E-03 0.943E-04
0.935E+01 -.174E+02 0.174E+02 -.123E+02 0.191E+02 -.223E+02 0.294E+01 -.177E+01 0.486E+01 -.298E-03 -.152E-03 -.277E-04
-----------------------------------------------------------------------------------------------
0.966E+01 0.618E+01 0.600E+02 0.496E-12 0.767E-12 0.309E-12 -.965E+01 -.619E+01 -.600E+02 -.209E-01 0.192E-02 -.136E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.57535 5.94144 11.88775 0.012620 0.009406 -0.002005
0.27698 6.63288 12.48262 0.003936 0.005773 0.003947
0.37642 7.90285 11.89597 -0.018984 -0.014922 -0.009461
12.76926 8.02122 10.86229 0.013208 -0.012225 0.017446
1.30881 8.84017 12.32452 0.011654 -0.001905 0.006762
2.12079 8.42370 13.37272 -0.006997 -0.012137 0.002696
2.03478 7.14431 0.47064 0.010868 0.011812 0.010645
1.11612 6.19827 0.03272 -0.006038 -0.004450 -0.004864
2.88570 7.11363 1.68777 -0.000756 0.006307 0.006317
3.02400 9.25091 0.73713 0.004621 -0.004737 0.016837
3.65155 9.01128 3.11042 -0.002954 0.002272 -0.006254
4.59104 10.02975 3.25489 0.005491 0.008168 -0.002357
4.67498 10.74303 4.45187 -0.001415 0.000276 0.003823
3.81397 10.41558 5.49744 0.005005 0.005198 0.003261
2.87667 9.38422 5.35916 0.004033 0.012942 0.015860
2.79508 8.68344 4.17051 -0.011332 -0.006622 0.004386
4.46448 12.20811 7.02455 0.009324 0.010003 0.004635
5.85302 12.30534 7.05221 0.002692 -0.006287 0.004057
6.43989 0.02527 7.63207 0.011909 0.013201 0.003488
5.63457 1.03302 8.16405 0.002304 -0.001941 0.000163
4.24180 0.94149 8.09569 -0.008482 0.004076 0.002090
3.66227 13.22811 7.52259 0.006695 -0.007580 0.001781
7.17296 2.04937 9.87729 0.008798 -0.007979 0.018421
7.29573 3.42093 10.44224 0.014149 0.027230 0.030219
6.35109 4.23993 9.81574 -0.001082 -0.017666 -0.008422
5.67505 3.44457 8.76856 0.014151 0.012923 0.018190
6.14870 5.57222 10.16193 0.004851 0.014656 0.005255
7.01205 6.05320 11.13826 -0.012905 -0.032646 -0.024709
7.98010 5.24258 11.73766 -0.000389 0.031229 0.004366
8.14481 3.89606 11.43636 -0.004245 -0.027623 -0.015419
8.83515 6.09651 12.58887 -0.000017 0.012367 0.010973
7.20879 7.44710 11.61671 0.012115 0.011310 0.005030
9.27829 8.54849 12.55502 -0.003190 -0.010480 0.001773
10.27453 8.49033 0.06442 -0.006900 0.008588 -0.005349
11.27573 9.45107 0.08719 0.010859 -0.001073 -0.006434
11.26451 10.49368 12.63566 -0.003024 0.014131 -0.008459
10.23811 10.59551 11.69740 0.004909 0.002961 -0.010717
9.24647 9.62140 11.65010 -0.006236 -0.003348 -0.003861
12.62412 11.92519 0.41741 0.011064 -0.002637 -0.000046
0.49171 12.05122 0.79797 0.008944 0.003081 0.004626
0.80622 12.44240 2.10569 0.002103 -0.007278 -0.001853
13.24320 12.73962 2.99504 0.003754 0.000795 -0.017412
11.91060 12.72094 2.55998 0.005081 -0.004332 0.003919
11.59621 12.29931 1.28485 0.002430 0.007682 0.006086
12.57082 12.26069 5.28273 -0.004533 -0.011486 0.005326
12.62202 12.97369 6.56360 0.003385 0.009282 0.012658
0.21693 0.47735 6.50711 -0.004094 0.001610 -0.000051
0.71069 0.52627 5.08649 0.001007 0.002893 0.002067
0.63845 1.15914 7.64538 0.006630 0.001428 0.004116
13.33134 0.96264 8.78980 0.005230 -0.010387 -0.005773
12.15824 0.21367 8.75587 0.003041 0.002318 0.002731
11.79002 12.84067 7.66362 -0.009755 -0.008782 -0.008999
11.45659 0.32415 10.04601 0.004309 0.003444 -0.010065
0.05754 1.48629 10.20604 -0.020960 0.016016 -0.014318
11.92886 1.46449 12.21632 -0.010075 0.003555 0.009623
10.57981 1.46976 12.61705 -0.001478 -0.000174 -0.002601
10.21559 1.90965 0.41756 0.002370 -0.002945 -0.002429
11.18627 2.37853 1.30391 0.005454 -0.000726 -0.012837
12.53098 2.34807 0.92888 0.006010 -0.001082 -0.001424
12.90370 1.88185 13.14222 -0.003644 -0.001997 -0.008651
9.78742 3.36792 3.05804 -0.011318 0.001767 0.002972
8.83587 3.99899 2.24977 -0.002040 0.003963 -0.007196
7.76215 4.67557 2.83364 -0.001471 -0.002286 0.004915
7.62849 4.72481 4.21904 0.016751 -0.006517 -0.002724
8.57735 4.07975 5.02536 0.003127 -0.001364 -0.004011
9.64590 3.40041 4.45333 -0.005408 0.007310 0.005412
5.38802 5.34236 5.37618 -0.006920 -0.014171 0.000938
5.11233 6.47881 6.32754 -0.016299 0.013154 0.020614
6.22123 7.33342 6.32281 -0.001267 -0.002869 -0.006738
7.16362 6.85189 5.29117 -0.004324 0.010798 0.009192
6.37165 8.40453 7.19966 -0.011207 0.014309 0.015941
5.30580 8.60276 8.06586 0.016216 -0.011121 -0.020709
4.15196 7.81705 8.02250 -0.002770 0.010814 0.002621
4.02217 6.72365 7.16340 0.007134 -0.007883 -0.012186
3.15469 8.42942 8.94542 -0.003837 -0.008698 -0.004139
5.11091 9.69477 9.04849 -0.008593 -0.011204 -0.012308
3.05224 10.71306 10.02840 -0.005182 -0.001343 -0.002818
1.69161 10.87371 9.74591 -0.002130 0.004893 -0.000654
1.02598 12.04389 10.09847 -0.017203 0.007689 -0.005254
1.73155 13.11744 10.64875 0.009102 -0.009622 -0.003681
3.05689 12.91344 11.04575 0.001118 0.005055 0.000947
3.71037 11.71430 10.76279 0.009094 0.007321 0.007320
1.50778 3.63246 10.03525 -0.003265 0.010965 -0.010571
0.10780 3.06092 10.20826 -0.006567 -0.011486 -0.002815
12.57507 3.57994 9.22511 0.006890 0.002739 0.004354
12.96625 4.27362 8.13089 -0.003064 -0.002685 0.002803
0.90265 4.48730 7.83565 0.003479 -0.001982 0.006905
1.86601 4.15169 8.72398 0.003787 -0.005898 -0.004086
11.07142 5.82628 7.92146 -0.009230 -0.013411 0.018384
10.85956 6.94947 7.00591 -0.001889 0.006136 -0.000634
11.50004 6.66363 5.79146 -0.002346 0.013931 -0.017077
12.28792 5.41937 5.97622 -0.003091 0.007818 0.001532
11.37334 7.49086 4.67787 -0.002133 -0.008170 0.004071
10.62012 8.63966 4.89848 0.000830 -0.004360 -0.000513
10.10094 8.97102 6.15224 0.006900 -0.016094 0.006748
10.17847 8.13193 7.25147 -0.013475 0.021090 -0.006878
9.32854 10.22170 6.03263 -0.013959 0.014892 0.026446
10.09155 9.62963 3.92416 0.003843 -0.000431 0.010524
8.60862 11.65680 4.15297 0.000325 -0.000870 0.004496
7.81111 11.54109 3.01054 0.011880 -0.002330 0.012834
7.01704 12.61077 2.59858 -0.008697 0.008196 -0.006163
7.02299 0.39641 3.34201 0.010615 -0.002987 0.004107
7.86033 0.52294 4.45525 0.006917 0.001481 0.013376
8.65498 12.86725 4.85588 -0.002491 0.013472 0.003926
5.57677 1.74746 1.94099 -0.005312 0.000364 0.011830
4.38955 2.47669 2.04741 -0.000014 0.007362 -0.015156
3.73934 2.87417 0.88193 -0.006489 0.000697 0.005485
4.25408 2.53746 13.09689 -0.009356 0.003182 0.015287
5.43900 1.80657 13.01576 -0.002772 0.001462 0.003889
6.12105 1.41900 0.69754 -0.008856 0.005991 -0.000633
12.04394 6.83388 10.96661 0.000834 -0.001021 0.001576
3.39548 8.42974 1.83808 -0.005873 -0.013122 -0.010160
6.19940 2.14230 8.84890 -0.009090 -0.015422 -0.004750
8.40750 7.43521 12.37407 0.006382 0.006807 0.000971
13.41743 12.94903 4.39431 -0.000988 -0.003249 -0.002590
12.28649 1.05145 10.89898 0.009043 0.004513 0.006489
6.69763 5.60101 4.86739 -0.012891 -0.013476 -0.008613
3.75655 9.59251 9.49085 0.005573 -0.002178 -0.004593
12.04007 4.99261 7.32533 0.005468 -0.015365 0.008446
9.30446 10.53958 4.67155 -0.001076 -0.005165 0.000280
3.77611 11.04029 6.71937 -0.003144 -0.010559 -0.018597
12.14227 4.82337 12.13574 -0.002309 -0.004815 0.000390
12.53727 8.92172 10.06810 -0.003803 -0.000682 -0.004401
3.07905 6.18703 2.45987 -0.007089 0.005069 0.000077
3.34501 10.41942 0.58921 -0.003208 -0.005147 -0.004831
12.30063 11.43138 12.63034 -0.006132 -0.012385 0.006099
7.73214 1.02837 10.23859 -0.009935 0.012419 -0.003256
4.83163 3.82300 7.96693 -0.001500 -0.004415 -0.004688
9.75023 5.73625 13.31182 -0.004772 0.000965 -0.004678
6.50241 8.42020 11.39880 0.014500 -0.010464 -0.003547
10.93797 2.75504 2.61568 -0.004197 0.002954 0.003189
11.95301 11.23319 5.03706 0.002413 0.006523 -0.002496
1.55235 1.25338 4.59136 -0.000727 -0.006063 0.002003
10.33828 13.27886 10.28510 -0.005717 -0.001324 0.002042
2.27887 3.72096 10.99721 0.007029 -0.003910 -0.006530
1.23723 1.00538 10.85040 0.008294 -0.023310 0.000399
4.69082 4.39169 5.08813 0.012711 0.014237 0.002318
8.15889 7.41357 4.85466 0.006728 0.004588 -0.005145
2.01867 8.02352 9.16241 0.004724 0.005523 -0.000106
5.92008 10.53915 9.38479 -0.006416 -0.000317 -0.002860
6.20186 1.47143 3.14409 -0.001383 -0.001969 -0.013876
10.52229 5.62071 9.00279 0.008658 0.005672 -0.012250
13.03338 4.85480 5.19512 0.001162 -0.005042 -0.000199
8.77596 10.83879 6.94087 0.013333 -0.016685 -0.024217
10.23682 9.65538 2.71707 -0.004588 0.001479 -0.005366
1.35853 9.84486 11.91164 -0.002934 0.004564 -0.005026
1.01244 5.21621 0.49410 -0.003250 -0.006965 0.009841
5.23252 10.29460 2.41735 0.006205 -0.000487 -0.002186
5.38943 11.55791 4.54945 0.007027 0.006671 -0.000175
2.19406 9.17389 6.18243 -0.013932 -0.004914 0.008431
2.04740 7.89986 4.05211 -0.005495 -0.004332 -0.000859
6.49301 11.49966 6.70029 0.001415 0.000028 -0.002281
7.52393 0.07725 7.71980 0.001746 0.001090 -0.001494
3.62182 1.72216 8.53031 0.001884 0.004347 0.005497
2.58537 13.08531 7.52000 -0.012176 0.001707 0.004950
5.39852 6.19489 9.67663 0.006682 -0.007728 0.002693
8.91361 3.28418 11.90906 -0.007568 0.007540 -0.002053
10.28101 7.69191 0.79778 0.000342 -0.003431 0.005124
12.04447 9.40735 0.85618 0.014134 0.000999 0.019232
10.20728 11.43495 11.00616 0.001852 0.004637 -0.004930
8.45073 9.70779 10.91087 0.007468 0.002483 -0.002072
1.29087 11.79282 0.10296 -0.004408 0.001343 0.009284
1.84756 12.47146 2.42868 -0.008072 0.000808 0.000331
11.11093 13.01190 3.24078 0.004459 0.000713 -0.006110
10.55805 12.23397 0.96357 -0.004007 -0.001587 -0.002928
1.51183 1.80858 7.62080 -0.001475 -0.002421 -0.002328
10.91916 12.18229 7.68949 0.012724 0.011917 -0.000018
9.81316 1.09496 11.94143 0.000686 0.002163 -0.001071
9.16882 1.86233 0.71532 -0.006939 -0.000997 0.001317
13.28953 2.66465 1.64660 0.001022 0.000358 -0.001073
0.49100 1.84370 12.88793 0.002051 0.002267 0.000082
8.96969 4.03179 1.17229 -0.001993 -0.002374 -0.004330
7.04224 5.20081 2.20448 -0.003378 0.000685 -0.006006
8.48404 4.13450 6.11257 -0.001608 0.001656 -0.004265
10.39853 2.90706 5.07039 -0.003497 0.000389 -0.000695
7.24588 9.05540 7.21225 -0.005111 -0.004416 -0.005058
3.12674 6.10631 7.14171 0.002925 0.006424 0.003367
1.11688 10.07688 9.28080 -0.000147 0.001576 0.000886
13.42888 12.07402 9.93042 -0.004903 -0.000382 -0.002421
3.58496 0.30870 11.56690 0.006808 0.002652 0.006154
4.74702 11.58803 11.06368 -0.009052 -0.002540 -0.003869
13.25717 3.36019 11.22097 0.001139 0.005973 -0.001244
11.52008 3.41851 9.44140 0.002223 0.002745 0.001137
1.16820 4.94896 6.88460 0.001958 0.001025 -0.012374
2.91859 4.35898 8.53305 -0.008984 -0.003483 -0.005911
11.80133 7.24009 3.70638 -0.002625 0.007066 0.009798
9.72991 8.37564 8.21499 0.003288 -0.002049 -0.001820
7.78776 10.60097 2.46073 -0.000670 -0.009287 -0.007512
6.36124 12.49397 1.73766 -0.006687 -0.001476 -0.008162
7.84384 1.45998 5.00779 0.005148 -0.004724 0.001452
9.28466 12.96302 5.73816 0.003007 -0.004714 -0.001374
4.01077 2.73637 3.03690 -0.001259 0.002361 0.000003
2.82095 3.45880 0.95981 0.011277 -0.004978 -0.000956
5.85020 1.51790 12.04861 -0.002242 -0.004655 -0.004247
7.05828 0.87024 0.61970 0.005631 -0.005607 -0.002692
11.26496 6.58112 10.35079 -0.012645 -0.005920 -0.009823
3.72738 2.85035 12.19758 -0.000614 -0.001936 0.001522
-----------------------------------------------------------------------------------
total drift: -0.013890 -0.010894 0.020041
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4314883794 eV
energy without entropy= -1428.4782678406 energy(sigma->0) = -1428.44708153
d Force = 0.1909193E-04[-0.355E-05, 0.417E-04] d Energy = 0.1440519E-04 0.469E-05
d Force = 0.2155270E-01[ 0.216E-01, 0.215E-01] d Ewald = 0.2155378E-01-0.108E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.6 %
volume of typ 2: 0.7 %
volume of typ 3: 1.7 %
volume of typ 4: 0.3 %
total charge
# of ion s p d tot
------------------------------------------
1 0.697 1.453 0.093 2.244
2 0.700 1.506 0.037 2.243
3 0.700 1.498 0.037 2.234
4 0.696 1.442 0.092 2.230
5 0.699 1.492 0.033 2.223
6 0.699 1.507 0.038 2.244
7 0.699 1.506 0.037 2.243
8 0.696 1.490 0.033 2.219
9 0.698 1.443 0.091 2.231
10 0.698 1.441 0.090 2.230
11 0.682 1.490 0.047 2.219
12 0.696 1.495 0.033 2.223
13 0.692 1.510 0.032 2.234
14 0.689 1.455 0.056 2.200
15 0.696 1.511 0.032 2.239
16 0.696 1.500 0.033 2.229
17 0.688 1.460 0.055 2.202
18 0.696 1.504 0.032 2.233
19 0.696 1.494 0.032 2.222
20 0.683 1.489 0.047 2.219
21 0.697 1.503 0.033 2.233
22 0.699 1.514 0.033 2.246
23 0.698 1.445 0.091 2.234
24 0.700 1.505 0.038 2.243
25 0.700 1.511 0.038 2.249
26 0.698 1.451 0.092 2.241
27 0.696 1.492 0.033 2.221
28 0.700 1.508 0.038 2.245
29 0.701 1.511 0.038 2.250
30 0.697 1.491 0.033 2.221
31 0.698 1.448 0.091 2.237
32 0.696 1.443 0.090 2.230
33 0.683 1.480 0.046 2.209
34 0.697 1.503 0.033 2.233
35 0.697 1.510 0.033 2.240
36 0.689 1.454 0.054 2.197
37 0.698 1.507 0.032 2.237
38 0.694 1.496 0.032 2.223
39 0.689 1.451 0.055 2.195
40 0.694 1.499 0.031 2.224
41 0.694 1.488 0.032 2.215
42 0.682 1.485 0.046 2.213
43 0.699 1.501 0.033 2.233
44 0.698 1.513 0.033 2.243
45 0.700 1.455 0.092 2.247
46 0.701 1.520 0.039 2.260
47 0.698 1.498 0.037 2.232
48 0.695 1.434 0.090 2.219
49 0.695 1.492 0.033 2.219
50 0.698 1.494 0.037 2.229
51 0.703 1.519 0.039 2.261
52 0.697 1.496 0.033 2.226
53 0.696 1.459 0.093 2.248
54 0.657 1.366 0.059 2.081
55 0.680 1.472 0.045 2.197
56 0.695 1.497 0.032 2.223
57 0.693 1.507 0.032 2.232
58 0.686 1.452 0.054 2.192
59 0.695 1.501 0.032 2.229
60 0.694 1.494 0.032 2.220
61 0.686 1.447 0.055 2.189
62 0.693 1.506 0.031 2.230
63 0.697 1.488 0.033 2.218
64 0.680 1.483 0.046 2.209
65 0.696 1.492 0.033 2.221
66 0.694 1.504 0.032 2.230
67 0.696 1.432 0.090 2.218
68 0.697 1.493 0.036 2.226
69 0.700 1.509 0.038 2.247
70 0.700 1.453 0.092 2.245
71 0.696 1.494 0.033 2.224
72 0.702 1.511 0.038 2.251
73 0.698 1.505 0.037 2.241
74 0.695 1.483 0.033 2.211
75 0.695 1.437 0.089 2.221
76 0.697 1.444 0.091 2.232
77 0.681 1.479 0.045 2.205
78 0.697 1.503 0.033 2.232
79 0.695 1.511 0.033 2.238
80 0.685 1.445 0.053 2.184
81 0.695 1.502 0.032 2.228
82 0.695 1.491 0.032 2.217
83 0.703 1.435 0.076 2.214
84 0.674 1.494 0.031 2.200
85 0.696 1.478 0.031 2.205
86 0.683 1.484 0.047 2.214
87 0.702 1.480 0.033 2.215
88 0.704 1.502 0.031 2.237
89 0.700 1.444 0.090 2.234
90 0.700 1.519 0.039 2.258
91 0.698 1.505 0.037 2.240
92 0.698 1.436 0.090 2.223
93 0.695 1.487 0.033 2.214
94 0.701 1.501 0.037 2.239
95 0.703 1.513 0.038 2.254
96 0.697 1.496 0.033 2.227
97 0.698 1.450 0.091 2.239
98 0.699 1.443 0.092 2.234
99 0.682 1.493 0.047 2.222
100 0.695 1.494 0.033 2.221
101 0.692 1.506 0.032 2.229
102 0.688 1.455 0.057 2.199
103 0.698 1.511 0.032 2.241
104 0.696 1.501 0.033 2.231
105 0.688 1.453 0.055 2.196
106 0.697 1.502 0.032 2.230
107 0.696 1.486 0.033 2.215
108 0.696 1.499 0.033 2.227
109 0.696 1.492 0.033 2.221
110 0.693 1.509 0.032 2.234
111 0.973 2.267 0.027 3.267
112 0.967 2.229 0.032 3.228
113 0.967 2.236 0.032 3.235
114 0.965 2.226 0.031 3.222
115 0.966 2.232 0.032 3.230
116 0.961 2.218 0.030 3.208
117 0.965 2.234 0.032 3.230
118 0.964 2.220 0.031 3.214
119 0.966 2.228 0.031 3.225
120 0.966 2.244 0.033 3.243
121 1.244 2.931 0.022 4.197
122 1.277 2.879 0.023 4.180
123 1.276 2.877 0.023 4.177
124 1.279 2.871 0.024 4.174
125 1.278 2.875 0.024 4.177
126 1.248 2.911 0.021 4.180
127 1.282 2.868 0.025 4.174
128 1.278 2.883 0.024 4.184
129 1.280 2.877 0.024 4.181
130 1.279 2.873 0.024 4.176
131 1.245 2.922 0.021 4.189
132 1.276 2.887 0.023 4.186
133 1.280 2.869 0.024 4.173
134 1.277 2.885 0.023 4.185
135 1.278 2.867 0.022 4.167
136 1.251 2.903 0.019 4.173
137 1.281 2.870 0.025 4.175
138 1.276 2.886 0.023 4.185
139 1.276 2.879 0.023 4.178
140 1.281 2.875 0.024 4.180
141 1.248 2.926 0.022 4.196
142 1.273 2.888 0.023 4.184
143 1.281 2.870 0.024 4.174
144 1.276 2.879 0.023 4.178
145 1.280 2.880 0.024 4.184
146 0.162 0.002 0.000 0.165
147 0.162 0.002 0.000 0.165
148 0.165 0.002 0.000 0.167
149 0.164 0.002 0.000 0.166
150 0.164 0.002 0.000 0.167
151 0.165 0.002 0.000 0.167
152 0.164 0.002 0.000 0.166
153 0.164 0.002 0.000 0.166
154 0.166 0.002 0.000 0.168
155 0.165 0.002 0.000 0.168
156 0.163 0.002 0.000 0.165
157 0.161 0.002 0.000 0.164
158 0.165 0.002 0.000 0.167
159 0.165 0.002 0.000 0.167
160 0.162 0.002 0.000 0.164
161 0.163 0.002 0.000 0.166
162 0.163 0.002 0.000 0.165
163 0.163 0.002 0.000 0.166
164 0.165 0.002 0.000 0.168
165 0.164 0.002 0.000 0.166
166 0.163 0.002 0.000 0.166
167 0.161 0.002 0.000 0.163
168 0.162 0.002 0.000 0.165
169 0.165 0.002 0.000 0.167
170 0.163 0.002 0.000 0.166
171 0.164 0.002 0.000 0.166
172 0.164 0.002 0.000 0.166
173 0.164 0.002 0.000 0.167
174 0.165 0.002 0.000 0.167
175 0.164 0.002 0.000 0.166
176 0.162 0.002 0.000 0.164
177 0.164 0.002 0.000 0.166
178 0.163 0.002 0.000 0.166
179 0.167 0.002 0.000 0.169
180 0.163 0.002 0.000 0.166
181 0.163 0.002 0.000 0.166
182 0.159 0.002 0.000 0.161
183 0.163 0.002 0.000 0.166
184 0.164 0.002 0.000 0.166
185 0.161 0.002 0.000 0.164
186 0.162 0.002 0.000 0.164
187 0.162 0.002 0.000 0.164
188 0.164 0.002 0.000 0.166
189 0.164 0.002 0.000 0.166
190 0.164 0.002 0.000 0.167
191 0.165 0.002 0.000 0.168
192 0.162 0.002 0.000 0.164
193 0.165 0.002 0.000 0.168
194 0.166 0.002 0.000 0.169
195 0.165 0.002 0.000 0.168
196 0.153 0.004 0.000 0.157
197 0.164 0.002 0.000 0.166
--------------------------------------------------
tot 126.36 257.81 6.08 390.25
total amount of memory used by VASP MPI-rank0 688517. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25841. kBytes
fftplans : 94700. kBytes
grid : 213561. kBytes
one-center: 605. kBytes
wavefun : 323810. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 7335.878
User time (sec): 7321.995
System time (sec): 13.882
Elapsed time (sec): 7334.954
Maximum memory used (kb): 1561740.
Average memory used (kb): N/A
Minor page faults: 3291681
Major page faults: 0
Voluntary context switches: 73080